CTCC publications

About this list

Count: 2016: 25, 2015: 92, 2014: 93, 2013: 68, 2012: 94, 2011: 83, 2010: 73, 2009: 63, 2008: 58, 2007: 29, Total: 678

2016

  • Wallington, Timothy J.; Pivesso, Bruno Pasquini; Lira, Alane Moura; Anderson, James E.; Nielsen, Claus Jorgen; Andersen, Niels -Jmark; Hodnebrog, Oivind, CH3Cl, CH2Cl2, CHCl3, and CCl4: Infrared spectra, radiative efficiencies, and global warming potentials, JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, 174, 56 - 64 (2016) doi
  • Balcells, David; Eisenstein, Odile; Tilset, Mats; Nova, Ainara, Coordination and insertion of alkenes and alkynes in Au(III) complexes: nature of the intermediates from a computational perspective., Dalton transactions (Cambridge, England : 2003), 45, 5504 - 13 (2016) doi
  • Mollendal, Harald; Samdal, Svein; Guillemin, Jean-Claude, Rotational Spectrum, Conformational Composition, Intramolecular Hydrogen Bonding, and Quantum Chemical Calculations of Mercaptoacetonitrile (HSCH2C=N), a Compound of Potential Astrochemical Interest., The journal of physical chemistry. A, 120, 1992 - 2001 (2016) doi
  • Ryding, Mauritz Johan; Fernandez, Israel; Uggerud, Einar, Oxidation of NO˙ by small oxygen species HO2(-) and O2˙(-): the role of negative charge, electronic spin and water solvation., Physical chemistry chemical physics : PCCP, 18, 9524 - 36 (2016) doi
  • Di Remigio, Roberto; Mozgawa, Krzysztof; Cao, Hui; Weijo, Ville; Frediani, Luca, A polarizable continuum model for molecules at spherical diffuse interfaces., The Journal of chemical physics, 144, 124103 - 124103 (2016) doi
  • Fasshauer, Elke; Lode, Axel U. J., Multiconfigurational time-dependent Hartree method for fermions: Implementation, exactness, and few-fermion tunneling to open space, PHYSICAL REVIEW A, 93, - (2016) doi
  • Hoefener, Sebastian; Trumm, Michael; Koke, Carsten; Heuser, Johannes; Ekstroem, Ulf; Skerencak-Frech, Andrej; Schimmelpfennig, Bernd; Panak, Petra J., Computing UV/vis spectra using a combined molecular dynamics and quantum chemistry approach: bis-triazin-pyridine (BTP) ligands studied in solution, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 7728 - 7736 (2016) doi
  • Rebolini, Elisa; Toulouse, Julien, Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel, JOURNAL OF CHEMICAL PHYSICS, 144, - (2016) doi
  • Bunkan, Arne Joakim C.; Mikoviny, Tomas; Nielsen, Claus J.; Wisthaler, Armin; Zhu, Liang, Experimental and Theoretical Study of the OH-Initiated Photo-oxidation of Formamide, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 1222 - 1230 (2016) doi
  • Halbert, Stephanie; Coperet, Christophe; Raynaud, Christophe; Eisenstein, Odile, Elucidating the Link between NMR Chemical Shifts and Electronic Structure in d(0) Olefin Metathesis Catalysts, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 2261 - 2272 (2016) doi
  • Aquilante, Francesco; Autschbach, Jochen; Carlson, Rebecca K.; Chibotaru, Liviu F.; Delcey, Mickael G.; De Vico, Luca; Galvan, Ignacio Fdez; Ferre, Nicolas; Frutos, Luis Manuel; Gagliardi, Laura; Garavelli, Marco; Giussani, Angelo; Hoyer, Chad E.; Li Manni, Giovanni; Lischka, Hans; Ma, Dongxia; Malmqvist, Per Ake; Mueller, Thomas; Nenov, Artur; Olivucci, Massimo; Pedersen, Thomas Bondo; Peng, Daoling; Plasser, Felix; Pritchard, Ben; Reiher, Markus; Rivalta, Ivan; Schapiro, Igor; Segarra-Marti, Javier; Stenrup, Michael; Truhlar, Donald G.; Ungur, Liviu; Valentini, Alessio; Vancoillie, Steven; Veryazov, Valera; Vysotskiy, Victor P.; Weingart, Oliver; Zapata, Felipe; Lindh, Roland, Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table, JOURNAL OF COMPUTATIONAL CHEMISTRY, 37, 506 - 541 (2016) doi
  • Demissie, Taye B.; Dodziuk, Helena; Waluk, Jacek; Ruud, Kenneth; Pietrzak, Mariusz; Vetokhina, Volha; Szymanski, Slawomir; Jaiwinski, Jaroslaw; Hopf, Henning, Structure, NMR and Electronic Spectra of [m.n]Paracyclophanes with Varying Bridges Lengths (m, n=2-4), JOURNAL OF PHYSICAL CHEMISTRY A, 120, 724 - 736 (2016) doi
  • Baudin, Pablo; Ettenhuber, Patrick; Reine, Simen; Kristensen, Kasper; Kjaergaard, Thomas, Efficient linear-scaling second-order Moller-Plesset perturbation theory: The divide-expand-consolidate RI-MP2 model, JOURNAL OF CHEMICAL PHYSICS, 144, - (2016) doi
  • Friese, Daniel H.; Ruud, Kenneth, Three-photon circular dichroism: towards a generalization of chiroptical non-linear light absorption, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 4174 - 4184 (2016) doi
  • Cornaton, Yann; Ringholm, Magnus; Louant, Orian; Ruud, Kenneth, Analytic calculations of anharmonic infrared and Raman vibrational spectra, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 4201 - 4215 (2016) doi
  • Demissie, Taye Beyene, Theoretical analysis of NMR shieldings in XSe and XTe (X = Si, Ge, Sn and Pb): the spin-rotation constant saga, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 3112 - 3123 (2016) doi
  • Mollendal, Harald; Samdal, Svein; Guillemin, Jean-Claude, Microwave and Quantum Chemical Study of Intramolecular Hydrogen Bonding in 2-Propenylhydrazine (H2C=CHCH2NHNH2), JOURNAL OF PHYSICAL CHEMISTRY A, 120, 407 - 416 (2016) doi
  • Schwabe, Tobias; Beerepoot, Maarten T. P.; Olsen, Jogvan Magnus Haugaard; Kongsted, Jacob, Analysis of computational models for an accurate study of electronic excitations in GFP (vol 17, pg 2582, 2015), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 1349 - 1349 (2016) doi
  • Grzybowski, Marek; Jezewski, Artur; Deperasinska, Irena; Friese, Daniel H.; Banasiewicz, Marzena; Hugues, Vincent; Kozankiewicz, Boleslaw; Blanchard-Desce, Mireille; Gryko, Daniel T., Solvatofluorochromic, non-centrosymmetric pi-expanded diketopyrrolopyrrole, ORGANIC & BIOMOLECULAR CHEMISTRY, 14, 2025 - 2033 (2016) doi
  • Fliegl, Heike; You, Zhi-Qiang; Hsu, Chao-Ping; Sundholm, Dage, The Excitation Spectra of Naphthalene Dimers: Frenkel and Charge-transfer Excitons, JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 63, 20 - 32 (2016) doi
  • Onishi, Taku, A Molecular Orbital Analysis on Helium Dimer and Helium-Containing Materials, JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 63, 83 - 86 (2016) doi
  • Du, Dou; Sundholm, Dage; Fliegl, Heike, Evaluating Shielding-Based Ring-Current Models by Using the Gauge-Including Magnetically Induced Current Method, JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 63, 93 - 100 (2016) doi
  • Teale, Andrew M.; Helgaker, Trygve; Savin, Andreas, Alternative Representations of the Correlation Energy in Density-Functional Theory: A Kinetic-Energy Based Adiabatic Connection, JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 63, 121 - 128 (2016) doi
  • Tarakanov, Pavel A.; Simakov, Anton O.; Dzuban, Alexander V.; Shestov, Vladimir I.; Tarakanova, Ekaterina N.; Pushkarev, Victor E.; Tomilova, Larisa G., 5,7-Bis(2 '-arylethenyl)-6H-1,4-diazepine-2,3-dicarbonitriles: synthesis, and experimental and theoretical evaluation of the effects of substituents at 5,6,7-positions on the molecular configuration and spectral properties, ORGANIC & BIOMOLECULAR CHEMISTRY, 14, 1138 - 1146 (2016) doi
  • Norheim, Hans-Kristian; Capar, Jan; Einrem, Rune F.; Gagnon, Kevin J.; Beavers, Christine M.; Vazquez-Lima, Hugo; Ghosh, Abhik, Ligand noninnocence in FeNO corroles: insights from beta-octabromocorrole complexes, DALTON TRANSACTIONS, 45, 681 - 689 (2016) doi

2015

  • Graf, Nora K.; Friese, Daniel H.; Winter, Nina O. C.; Haettig, Christof, Excited state polarizabilities for CC2 using the resolution-of-the-identity approximation, JOURNAL OF CHEMICAL PHYSICS, 143, - (2015) doi
  • Gohr, Sebastian; Hrobarik, Peter; Repisky, Michal; Komorovsky, Stanislav; Ruud, Kenneth; Kaupp, Martin, Four-Component Relativistic Density Functional Theory Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin-Orbit Effects, JOURNAL OF PHYSICAL CHEMISTRY A, 119, 12892 - 12905 (2015) doi
  • Norheim, Hans-Kristian; Capar, Jan; Einrem, Rune F; Gagnon, Kevin J; Beavers, Christine M; Vazquez-Lima, Hugo; Ghosh, Abhik, Ligand noninnocence in FeNO corroles: insights from beta-octabromocorrole complexes., Dalton transactions (Cambridge, England : 2003), 45, 681 - 9 (2015) doi
  • Frediani, Luca; Sundholm, Dage, Real-space numerical grid methods in quantum chemistry, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 31357 - 31359 (2015) doi
  • Casella, Girolamo; Bagno, Alessandro; Komorovsky, Stanislav; Repisky, Michal; Saielli, Giacomo, Four-Component Relativistic DFT Calculations of C-13 Chemical Shifts of Halogenated Natural Substances, CHEMISTRY-A EUROPEAN JOURNAL, 21, 18834 - 18840 (2015) doi
  • Erichsen, Marius Westgard; Morten, Magnus; Svelle, Stian; Sekiguchi, Osamu; Uggerud, Einar; Olsbye, Unni, Conclusive Evidence for Two Unimolecular Pathways to Zeolite-Catalyzed De-alkylation of the Heptamethylbenzenium Cation, CHEMCATCHEM, 7, 4143 - 4147 (2015) doi
  • Friese, Daniel H.; Mikhaylov, Alexander; Krzeszewski, Maciej; Poronik, Yevgen M.; Rebane, Aleksander; Ruud, Kenneth; Gryko, Daniel T., Pyrrolo[3,2-b]pyrroles-From Unprecedented Solvatofluorochromism to Two-Photon Absorption, CHEMISTRY-A EUROPEAN JOURNAL, 21, 18364 - 18374 (2015) doi
  • Suh, Hee-Won; Balcells, David; Edwards, Alison J.; Guard, Louise M.; Hazari, Nilay; Mader, Elizabeth A.; Mercado, Brandon Q.; Repisky, Michal, Understanding the Solution and Solid-State Structures of Pd and Pt PSiP Pincer-Supported Hydrides, INORGANIC CHEMISTRY, 54, 11411 - 11422 (2015) doi
  • Thomassen, Ivar K.; Vazquez-Lima, Hugo; Gagnon, Kevin J.; Ghosh, Abhik, Octaiodoporphyrin, INORGANIC CHEMISTRY, 54, 11493 - 11497 (2015) doi
  • Capar, Jan; Berg, Steffen; Thomas, Kolle E.; Beavers, Christine M.; Gagnon, Kevin J.; Ghosh, Abhik, Improved syntheses of beta-octabromo-meso-triarylcorrole derivatives, JOURNAL OF INORGANIC BIOCHEMISTRY, 153, 162 - 166 (2015) doi
  • Demissie, Taye B.; Kostenko, Nataliya; Komorovsky, Stanislav; Repisky, Michal; Isaksson, Johan; Bayer, Annette; Ruud, Kenneth, Experimental and four-component relativistic DFT studies of tungsten carbonyl complexes, JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 28, 723 - 731 (2015) doi
  • Thomas, Kolle E.; Vazquez-Lima, Hugo; Fang, Yuanyuan; Song, Yang; Gagnon, Kevin J.; Beavers, Christine M.; Kadish, Karl M.; Ghosh, Abhik, Ligand Noninnocence in Coinage Metal Corroles: A Silver Knife-Edge, CHEMISTRY-A EUROPEAN JOURNAL, 21, 16839 - 16847 (2015) doi
  • Thomas, Kolle E; Vazquez-Lima, Hugo; Fang, Yuanyuan; Song, Yang; Gagnon, Kevin J; Beavers, Christine M; Kadish, Karl M; Ghosh, Abhik, Ligand Noninnocence in Coinage Metal Corroles: A Silver Knife-Edge., Chemistry (Weinheim an der Bergstrasse, Germany), 21, 16705 - 16705 (2015) doi
  • Fla, Tor; Rupp, Florian; Woywod, Clemens, Bifurcation patterns in generalized models for the dynamics of normal and leukemic stem cells with signaling, MATHEMATICAL METHODS IN THE APPLIED SCIENCES, 38, 3392 - 3407 (2015) doi
  • Kvaal, Simen; Helgaker, Trygve, Ground-state densities from the Rayleigh-Ritz variation principle and from density-functional theory, JOURNAL OF CHEMICAL PHYSICS, 143, - (2015) doi
  • Nielsen, Claus J.; Klaeboe, Peter; Andersen, Niels H.; Guirgis, Gamil A.; Hickman, Daniel V.; Morris, Tamia B., Infrared and Raman spectra, DFT-calculations and spectral assignments of 1,1,3,3,5,5-hexafluoro-1,3,5-trisilacyclohexane, JOURNAL OF MOLECULAR STRUCTURE, 1099, 399 - 406 (2015) doi
  • Peach, Michael J. G.; Teale, Andrew M.; Helgaker, Trygve; Tozer, David J., Fractional Electron Loss in Approximate DFT and Hartree-Fock Theory, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 5262 - 5268 (2015) doi
  • Demissie, Taye B.; Jaszunski, Michal; Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth, Absolute NMR shielding scales and nuclear spin-rotation constants in (LuX)-Lu-175 and (AuX)-Au-197 (X=F-19, Cl-35, Br-79 and I-127), JOURNAL OF CHEMICAL PHYSICS, 143, - (2015) doi
  • Adamowicz, Ludwik; Tellgren, Erik I.; Helgaker, Trygve, Non-Born-Oppenheimer calculations of the HD molecule in a strong magnetic field, CHEMICAL PHYSICS LETTERS, 639, 295 - 299 (2015) doi
  • Friese, Daniel H.; Ringholm, Magnus; Gao, Bin; Ruud, Kenneth, Open-Ended Recursive Calculation of Single Residues of Response Functions for Perturbation-Dependent Basis Sets, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 4814 - 4824 (2015) doi
  • Kadek, Marius; Konecny, Lukas; Gao, Bin; Repisky, Michal; Ruud, Kenneth, X-ray absorption resonances near L-2,L-3-edges from real-time propagation of the Dirac-Kohn-Sham density matrix, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 22566 - 22570 (2015) doi
  • Mennucci, Benedetta; Eisenstein, Odile; Fliegl, Heike; Hopmann, Kathrin H.; Helgaker, Trygve; Ruud, Kenneth, FemEx-Female Excellence in Theoretical and Computational Chemistry, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 115, 1195 - 1196 (2015) doi
  • Hopmann, Kathrin H., Quantum Chemical Studies of Asymmetric Reactions: Historical Aspects and Recent Examples, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 115, 1232 - 1249 (2015) doi
  • Demissie, Taye B.; Ruud, Kenneth; Hansen, Jorn H., DFT as a Powerful Predictive Tool in Photoredox Catalysis: Redox Potentials and Mechanistic Analysis, ORGANOMETALLICS, 34, 4218 - 4228 (2015) doi
  • Friese, Daniel H., Note: Derivation of two-photon circular dichroism (vol 62, pg 1006, 1975), JOURNAL OF CHEMICAL PHYSICS, 143, - (2015) doi
  • Mollendal, Harald; Samdal, Svein; Guillemin, Jean-Claude, Microwave and Quantum Chemical Study of the Hydrazino Group as Proton Donor in Intramolecular Hydrogen Bonding of (2-Fluoroethyl)hydrazine (FCH2CH2NHNH2), JOURNAL OF PHYSICAL CHEMISTRY A, 119, 9252 - 9261 (2015) doi
  • Melvin, Patrick R.; Balcells, David; Hazari, Nilay; Nova, Ainara, Understanding Precatalyst Activation in Cross-Coupling Reactions: Alcohol Facilitated Reduction from Pd(II) to Pd(0) in Precatalysts of the Type (eta(3)-allyl)Pd(L)(CI) and (eta(3)-indenyl)Pd(L)(CI), ACS CATALYSIS, 5, 5596 - 5606 (2015) doi
  • Furness, James W.; Verbeke, Joachim; Tellgren, Erik I.; Stopkowicz, Stella; Ekstroem, Ulf; Helgaker, Trygve; Teale, Andrew M., Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 4169 - 4181 (2015) doi
  • Garbuio, Viviana; Cascella, Michele; Kupchak, Igor; Pulci, Olivia; Seitsonen, Ari Paavo, Proton disorder in cubic ice: Effect on the electronic and optical properties, JOURNAL OF CHEMICAL PHYSICS, 143, - (2015) doi
  • Samdal, Svein; Mollendal, Harald; Carles, Sophie, Rotational Spectrum, Conformational Composition, and Quantum Chemical Calculations of Cyanomethyl Formate (HC(O)OCH2C N), a Compound of Potential Astrochemical Interest, JOURNAL OF PHYSICAL CHEMISTRY A, 119, 9070 - 9077 (2015) doi
  • Stopkowicz, Stella; Gauss, Juergen; Lange, Kai K.; Tellgren, Erik I.; Helgaker, Trygve, Coupled-cluster theory for atoms and molecules in strong magnetic fields, JOURNAL OF CHEMICAL PHYSICS, 143, - (2015) doi
  • Epifanovsky, Evgeny; Klein, Kerstin; Stopkowicz, Stella; Gauss, Juergen; Krylov, Anna I., Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations, JOURNAL OF CHEMICAL PHYSICS, 143, - (2015) doi
  • Komorovsky, Stanislav; Repisky, Michal; Malkin, Elena; Demissie, Taye B.; Ruud, Kenneth, Four-Component Relativistic Density-Functional Theory Calculations of Nuclear Spin-Rotation Constants: Relativistic Effects in p-Block Hydrides, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 3729 - 3739 (2015) doi
  • Hopmann, Kathrin H.; Conradie, Jeanet; Tangen, Espen; Tonzetich, Zachary J.; Lippard, Stephen J.; Ghosh, Abhik, Singlet-Triplet Gaps of Cobalt Nitrosyls: Insights from Tropocoronand Complexes, INORGANIC CHEMISTRY, 54, 7362 - 7367 (2015) doi
  • Conradie, Jeanet; Berg, Steffen; Ghosh, Abhik, Mechanisms of Oxygen Atom Transfer between Main-Group Elements, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, , 4138 - 4144 (2015) doi
  • Delcey, Mickael G.; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland, Analytical gradients of the state-average complete active space self-consistent field method with density fitting, JOURNAL OF CHEMICAL PHYSICS, 143, - (2015) doi
  • Reimann, Sarah; Ekstrom, Ulf; Stopkowicz, Stella; Teale, Andrew M.; Borgoo, Alex; Helgaker, Trygve, The importance of current contributions to shielding constants in density-functional theory, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 18834 - 18842 (2015) doi
  • Abboud, Jose-Luis M.; Koppel, Ilmar A.; Uggerud, Einar; Leito, Ivo; Koppel, Ivar; Sekiguchi, Osamu; Kaupmees, Karl; Saame, Jaan; Kuett, Karl; Mishima, Masaaki, Solution and Gas-Phase Acidities of all-trans (all-E) Retinoic Acid: An Experimental and Computational Study, CHEMISTRY-A EUROPEAN JOURNAL, 21, 11238 - 11243 (2015) doi
  • Demissie, Taye B.; Jaszunski, Michal; Malkin, Elena; Komorovsky, Stanislav; Ruud, Kenneth, NMR shielding and spin-rotation constants in XCO (X = Ni, Pd, Pt) molecules, MOLECULAR PHYSICS, 113, 1576 - 1584 (2015) doi
  • Rebolini, Elisa; Toulouse, Julien; Teale, Andrew M.; Helgaker, Trygve; Savin, Andreas, Excited states from range-separated density-functional perturbation theory, MOLECULAR PHYSICS, 113, 1740 - 1749 (2015) doi
  • Anelli, Marco; Jonsson, Dan; Fliegl, Heike; Ruud, Kenneth, The origin dependence of the material constants: the permittivity and the inverse permeability, MOLECULAR PHYSICS, 113, 1899 - 1913 (2015) doi
  • Cheng, Chi Y.; Ryley, Matthew S.; Peach, Michael J. G.; Tozer, David J.; Helgaker, Trygve; Teale, Andrew M., Molecular properties in the Tamm-Dancoff approximation: indirect nuclear spin-spin coupling constants, MOLECULAR PHYSICS, 113, 1937 - 1951 (2015) doi
  • Beerepoot, Maarten T. P.; Friese, Daniel H.; List, Nanna H.; Kongsted, Jacob; Ruud, Kenneth, Benchmarking two-photon absorption cross sections: performance of CC2 and CAM-B3LYP, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 19306 - 19314 (2015) doi
  • Hopmann, Kathrin H, Frontispiece: Iron/Bronsted Acid Catalyzed Asymmetric Hydrogenation: Mechanism and Selectivity-Determining Interactions., Chemistry (Weinheim an der Bergstrasse, Germany), 21, - (2015) doi
  • Hopmann, Kathrin H, Iron/Bronsted Acid Catalyzed Asymmetric Hydrogenation: Mechanism and Selectivity-Determining Interactions., Chemistry (Weinheim an der Bergstrasse, Germany), 21, 10020 - 30 (2015) doi
  • Isaksen, Geir Villy; Andberg, Tor Arne Heim; Aqvist, Johan; Brandsdal, Bjorn Olav, Qgui: A high-throughput interface for automated setup and analysis of free energy calculations and empirical valence bond simulations in biological systems, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 60, 15 - 23 (2015) doi
  • Ryding, Mauritz J.; Debnarova, Andrea; Fernandez, Israel; Uggerud, Einar, Nucleophilic Substitution in Reactions between Partially Hydrated Superoxide Anions and Alkyl Halides, JOURNAL OF ORGANIC CHEMISTRY, 80, 6133 - 6142 (2015) doi
  • Vazquez-Lima, Hugo; Norheim, Hans-Kristian; Einrem, Rune F.; Ghosh, Abhik, Cryptic noninnocence: FeNO corroles in a new light, DALTON TRANSACTIONS, 44, 10146 - 10151 (2015) doi
  • Melvin, Patrick R.; Nova, Ainara; Balcells, David; Dai, Wei; Hazari, Nilay; Hruszkewycz, Damian P.; Shah, Hemali P.; Tudge, Matthew T., Design of a Versatile and Improved Precatalyst Scaffold for Palladium-Catalyzed Cross-Coupling: (eta(3)-1-Bu-t-indenyl)(2)(mu-Cl)(2)Pd-2, ACS CATALYSIS, 5, 3680 - 3688 (2015) doi
  • Christen, Monika; Marcaida, Maria J.; Lamprakis, Christos; Aeschimann, Walter; Vaithilingam, Jathana; Schneider, Petra; Hilbert, Manuel; Schneider, Gisbert; Cascella, Michele; Stocker, Achim, Structural insights on cholesterol endosynthesis: Binding of squalene and 2,3-oxidosqualene to supernatant protein factor, JOURNAL OF STRUCTURAL BIOLOGY, 190, 261 - 270 (2015) doi
  • Durdek, Antoine; Jensen, Stig Rune; Juselius, Jonas; Wind, Peter; Fla, Tor; Frediani, Luca, Adaptive order polynomial algorithm in a multiwavelet representation scheme, APPLIED NUMERICAL MATHEMATICS, 92, 40 - 53 (2015) doi
  • Di Remigio, Roberto; Bast, Radovan; Frediani, Luca; Saue, Trond, Four-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation: Theory, Implementation, and Application to the Group 16 Dihydrides H2X (X = O, S, Se, Te, Po), JOURNAL OF PHYSICAL CHEMISTRY A, 119, 5061 - 5077 (2015) doi
  • Olsen, Jogvan Magnus Haugaard; Steinmann, Casper; Ruud, Kenneth; Kongsted, Jacob, Polarizable Density Embedding: A New QM/QM/MM-Based Computational Strategy, JOURNAL OF PHYSICAL CHEMISTRY A, 119, 5344 - 5355 (2015) doi
  • Remigio, Roberto Di; Bast, Radovan; Frediani, Luca; Saue, Trond, Four-component relativistic calculations in solution with the polarizable continuum model of solvation: theory, implementation, and application to the group 16 dihydrides H2X (X = O, S, Se, Te, Po)., The journal of physical chemistry. A, 119, 5061 - 77 (2015) doi
  • Samdal, Svein; Mollendal, Harald; Reine, Simen; Guillemin, Jean-Claude, Ring Planarity Problem of 2-Oxazoline Revisited Using Microwave Spectroscopy and Quantum Chemical Calculations, JOURNAL OF PHYSICAL CHEMISTRY A, 119, 4875 - 4884 (2015) doi
  • Friese, Daniel H.; Bast, Radovan; Ruud, Kenneth, Five-Photon Absorption and Selective Enhancement of Multiphoton Absorption Processes, ACS PHOTONICS, 2, 572 - 577 (2015) doi
  • Fasshauer, Elke; Kolorenc, Premysl; Pernpointner, Markus, Relativistic decay widths of autoionization processes: The relativistic FanoADC-Stieltjes method, JOURNAL OF CHEMICAL PHYSICS, 142, - (2015) doi
  • Valente, Sergio; Rodriguez, Veronica; Mercurio, Ciro; Vianello, Paola; Saponara, Bruna; Cirilli, Roberto; Ciossani, Giuseppe; Labella, Donatella; Marrocco, Biagina; Monaldi, Daria; Ruoppolo, Giovanni; Tilset, Mats; Botrugno, Oronza A.; Dessanti, Paola; Minucci, Saverio; Mattevi, Andrea; Varasi, Mario; Mai, Antonello, Pure enantiomers of benzoylamino-tranylcypromine: LSD1 inhibition, gene modulation in human leukemia cells and effects on clonogenic potential of murine promyelocytic blasts, EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 94, 163 - 174 (2015) doi
  • Samdal, Svein; Mollendal, Harald; Guillemin, Jean-Claude, Conformational Properties of cis- and trans-N-Cyclopropylformamide Studied by Microwave Spectroscopy and Quantum Chemical Calculations, JOURNAL OF PHYSICAL CHEMISTRY A, 119, 3375 - 3383 (2015) doi
  • Capar, Jan; Conradie, Jeanet; Beavers, Christine M.; Ghosh, Abhik, Molecular Structures of Free-Base Corroles: Nonplanarity, Chirality, and Enantiomerization, JOURNAL OF PHYSICAL CHEMISTRY A, 119, 3452 - 3457 (2015) doi
  • Rebolini, Elisa; Toulouse, Julien; Teale, Andrew M.; Helgaker, Trygve; Savin, Andreas, Calculating excitation energies by extrapolation along adiabatic connections, PHYSICAL REVIEW A, 91, - (2015) doi
  • Kristkova, Anezka; Komorovsky, Stanislav; Repisky, Michal; Malkin, Vladimir G.; Malkina, Olga L., Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel, JOURNAL OF CHEMICAL PHYSICS, 142, - (2015) doi
  • Fliegl, Heike; Pichierri, Fabio; Sundholm, Dage, Antiaromatic Character of 16 pi Electron Octaethylporphyrins: Magnetically Induced Ring Currents from DFT-GIMIC Calculations, JOURNAL OF PHYSICAL CHEMISTRY A, 119, 2344 - 2350 (2015) doi
  • Nilsson, Elna J. K.; Heimdal, Jimmy; Bache-Andreassen, Lihn; Johnson, Matthew S.; Nielsen, Claus J., Tropospheric Photolysis Rates of the Acetaldehyde Isotopologues CD3CHO and CD3CDO Relative to CH3CHO Measured at the European Photoreactor Facility, JOURNAL OF PHYSICAL CHEMISTRY A, 119, 2562 - 2567 (2015) doi
  • Tarakanov, Pavel A.; Simakov, Anton O.; Tolbin, Alexandr Yu.; Salashova, Irina O.; Shestov, Vladimir I.; Tomilova, Larisa G., Novel A(3)B-type tert-butyl-substituted tribenzodiazepinoporphyrazine: Synthesis, spectral properties and DFT study, SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 139, 464 - 470 (2015) doi
  • Bunkan, Arne Joakim C.; Hetzler, Jens; Mikoviny, Tomas; Wisthaler, Armin; Nielsen, Claus J.; Olzmann, Matthias, The reactions of N-methylformamide and N,N-dimethylformamide with OH and their photo-oxidation under atmospheric conditions: experimental and theoretical studies, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 7046 - 7059 (2015) doi
  • Repisky, Michal; Konecny, Lukas; Kadek, Marius; Komorovsky, Stanislav; Malkin, Olga L.; Malkin, Vladimir G.; Ruud, Kenneth, Excitation Energies from Real-Time Propagation of the Four-Component Dirac-Kohn-Sham Equation, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 980 - 991 (2015) doi
  • Komorovsky, Stanislav; Repisky, Michal; Malkin, Elena; Ruud, Kenneth; Gauss, Juergen, Communication: The absolute shielding scales of oxygen and sulfur revisited, JOURNAL OF CHEMICAL PHYSICS, 142, - (2015) doi
  • Hoffmann, Mark R.; Helgaker, Trygve, Use of Density Functional Theory Orbitals in the GVVPT2 Variant of Second-Order Multistate Multireference Perturbation Theory, JOURNAL OF PHYSICAL CHEMISTRY A, 119, 1548 - 1553 (2015) doi
  • Friese, Daniel H.; Beerepoot, Maarten T. P.; Ringholm, Magnus; Ruud, Kenneth, Open-Ended Recursive Approach for the Calculation of Multiphoton Absorption Matrix Elements, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 1129 - 1144 (2015) doi
  • Pikulska, Anna; Steindal, Arnfinn Hykkerud; Beerepoot, Maarten T. P.; Pecul, Magdalena, Electronic Circular Dichroism of Fluorescent Proteins: A Computational Study, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 3377 - 3386 (2015) doi
  • Ryding, Mauritz Johan; Izsak, Robert; Merlot, Patrick; Reine, Simen; Helgaker, Trygve; Uggerud, Einar, Geometry of the magic number H+(H2O)(21) water cluster by proxy, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 5466 - 5473 (2015) doi
  • Valiev, Rashid R.; Fliegl, Heike; Sundholm, Dage, Aromatic Pathways in Carbathiaporphyrins, JOURNAL OF PHYSICAL CHEMISTRY A, 119, 1201 - 1207 (2015) doi
  • Conradie, Jeanet; Patra, Ashis K.; Harrop, Todd C.; Ghosh, Abhik, Square-Antiprismatic Eight-Coordinate Complexes of Divalent First-Row Transition Metal Cations: A Density Functional Theory Exploration of the Electronic Structural Landscape, INORGANIC CHEMISTRY, 54, 1375 - 1383 (2015) doi
  • Landman, Marile; Buitendach, Blenerhassitt E.; Conradie, Marrigje M.; Fraser, Roan; van Rooyen, Petrus H.; Conradie, Jeanet, Fischer mono- and biscarbene complexes of tungsten with mono- and dimeric heteroaromatic substituents, JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 739, 202 - 210 (2015) doi
  • Guirgis, Gamil A.; Dukes, Horace W.; Wyatt, Justin K.; Nielsen, Claus J.; Horn, Anne; Aleksa, Valdemaras; Klaeboe, Peter, Vibrational spectra, quantum chemical calculations and spectral assignments of 1,1-difluoro-1-silacyclohexane, SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 136, 51 - 57 (2015) doi
  • Mollendal, Harald; Samdal, Svein; Guillemin, Jean-Claude, Microwave and Quantum-Chemical Study of Conformational Properties and Intramolecular Hydrogen Bonding of 2-Hydroxy-3-Butynenitrile (HC equivalent to CCH(OH)C equivalent to N), JOURNAL OF PHYSICAL CHEMISTRY A, 119, 634 - 640 (2015) doi
  • Schwabe, Tobias; Beerepoot, Maarten T. P.; Olsen, Jogvan Magnus Haugaard; Kongsted, Jacob, Analysis of computational models for an accurate study of electronic excitations in GFP, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 2582 - 2588 (2015) doi
  • List, Nanna Holmgaard; Beerepoot, Maarten T. P.; Olsen, Jogvan Magnus Haugaard; Gao, Bin; Ruud, Kenneth; Jensen, Hans Jorgen Aagaard; Kongsted, Jacob, Molecular quantum mechanical gradients within the polarizable embedding approach-Application to the internal vibrational Stark shift of acetophenone, JOURNAL OF CHEMICAL PHYSICS, 142, - (2015) doi
  • Hruszkewycz, Damian P.; Guard, Louise M.; Balcells, David; Feldman, Nicola; Hazari, Nilay; Tilset, Mats, Effect of 2-Substituents on Allyl-Supported Precatalysts for the Suzuki-Miyaura Reaction: Relating Catalytic Efficiency to the Stability of Palladium(I) Bridging Allyl Dimers, ORGANOMETALLICS, 34, 381 - 394 (2015) doi
  • Demissie, Taye B., NMR Shielding and Spin-Rotation Constants of (LuX)-Lu-175 (X=F-19, Cl-35, Br-79, I-127) Molecules, INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2015 (ICCMSE 2015), 1702, - (2015) doi
  • Onishi, Taku, Recent Computational Chemistry, INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2015 (ICCMSE 2015), 1702, - (2015) doi
  • Onishi, Taku, Quantum Chemistry in Proton-Conductors: Mechanism Elucidation and Materials Design, ADVANCES IN QUANTUM CHEMISTRY, VOL 70, 70, 31 - 67 (2015) doi
  • Bugeanu, Monica; Di Remigio, Roberto; Mozgawa, Krzysztof; Reine, Simen Sommerfelt; Harbrecht, Helmut; Frediani, Luca, Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 31566 - 31581 (2015) doi
  • Miller, Glenn B. S.; Faseke, Vincent; Uggerud, Einar, Unimolecular dissociation of anions derived from maleic acid (MaH(2)) in the gas phase: MaH(-) and MaMgCl(-)-relationship to Grignard chemistry and reductive CO2 fixation, EUROPEAN JOURNAL OF MASS SPECTROMETRY, 21, 545 - 556 (2015) doi
  • Geng, Yan; Yi, Chenyi; Bircher, Martin Peter; Decurtins, Silvio; Cascella, Michele; Graetzel, Michael; Liu, Shi-Xia, Anthanthrene dye-sensitized solar cells: influence of the number of anchoring groups and substitution motif, RSC ADVANCES, 5, 98643 - 98652 (2015) doi
  • Sharninghausen, Liam S.; Mercado, Brandon Q.; Crabtree, Robert H.; Balcells, David; Campos, Jesus, Gel-assisted crystallization of [Ir-4(IMe)(7)(CO)H-10](2+) and [Ir-4(IMe)(8)H-9](3+) clusters derived from catalytic glycerol dehydrogenation, DALTON TRANSACTIONS, 44, 18403 - 18410 (2015) doi
  • Vicha, Jan; Novotny, Jan; Straka, Michal; Repisky, Michal; Ruud, Kenneth; Komorovsky, Stanislav; Marek, Radek, Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 24944 - 24955 (2015) doi
  • Freitag, Leon; Knecht, Stefan; Keller, Sebastian F.; Delcey, Mickael G.; Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland; Reiher, Markus; Gonzalez, Leticia, Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 14383 - 14392 (2015) doi
  • Valiev, Rashid R.; Fliegl, Heike; Sundholm, Dage, Predicting the degree of aromaticity of novel carbaporphyrinoids, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 14215 - 14222 (2015) doi
  • Ghosh, Abhik; Conradie, Jeanet, Pentafluorosulfanyltrimethylsilane: A Nonexistent Molecule?, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, , 207 - 209 (2015) doi
  • Nicovich, J. M.; Mazumder, S.; Laine, P. L.; Wine, P. H.; Tang, Y.; Bunkan, A. J. C.; Nielsen, C. J., An experimental and theoretical study of the gas phase kinetics of atomic chlorine reactions with CH3NH2, (CH3)(2)NH, and (CH3)(3)N, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 911 - 917 (2015) doi

2014

  • Miller, Glenn B. S.; Esser, Tim K.; Knorke, Harald; Gewinner, Sandy; Schoellkopf, Wieland; Heine, Nadja; Asmis, Knut R.; Uggerud, Einar, Spectroscopic Identification of a Bidentate Binding Motif in the Anionic Magnesium-CO2 Complex ([ClMgCO2](-)), ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 53, 14407 - 14410 (2014) doi
  • Palczewska, Grazyna; Vinberg, Frans; Stremplewski, Patrycjusz; Bircher, Martin P.; Salom, David; Komar, Katarzyna; Zhang, Jianye; Cascella, Michele; Wojtkowski, Maciej; Kefalov, Vladimir J.; Palczewski, Krzysztof, Human infrared vision is triggered by two-photon chromophore isomerization, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 111, E5445 - E5454 (2014) doi
  • Borgoo, Alex; Green, James A.; Tozer, David J., Molecular Binding in Post-Kohn-Sham Orbital-Free DFT, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 5338 - 5345 (2014) doi
  • Aasheim, Jens H.; Fliegl, Heike; Uggerud, Einar; Bonge-Hansen, Tore; Eisenstein, Odile, Stereoselectivity through a network of non-classical CH weak interactions: a prospective study of a bicyclic organocatalytic scaffold, NEW JOURNAL OF CHEMISTRY, 38, 5975 - 5982 (2014) doi
  • Friese, Daniel H.; Beerepoot, Maarten T. P.; Ruud, Kenneth, Rotational averaging of multiphoton absorption cross sections, JOURNAL OF CHEMICAL PHYSICS, 141, - (2014) doi
  • Friese, Daniel H.; Toerk, Lisa; Haettig, Christof, Vibrational frequency scaling factors for correlation consistent basis sets and the methods CC2 and MP2 and their spin-scaled SCS and SOS variants, JOURNAL OF CHEMICAL PHYSICS, 141, - (2014) doi
  • Campos, Jesus; Sharninghausen, Liam S.; Crabtree, Robert H.; Balcells, David, A Carbene-Rich but Carbonyl-Poor [Ir-6(IMe)(8)(CO)(2)H-14](2+) Polyhydride Cluster as a Deactivation Product from Catalytic Glycerol Dehydrogenation, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 53, 12808 - 12811 (2014) doi
  • Andersen, Niels H.; Nielsen, Claus J.; Klaeboe, Peter; Guirgis, Gamil A.; Overby, Jason S.; Askarian, Sahand M., Infrared and Raman spectra, DFT-calculations and spectral assignments of 1,3,5-trisilacyclohexane, JOURNAL OF MOLECULAR STRUCTURE, 1076, 419 - 425 (2014) doi
  • Samdal, Svein; Mollendal, Harald; Guillemin, Jean-Claude, Synthesis, Microwave Spectrum, Quantum Chemical Calculations, and Conformational Composition of the Novel Compound Cyclopropylethylidynephosphine (C3H5CH2C P), JOURNAL OF PHYSICAL CHEMISTRY A, 118, 9994 - 10001 (2014) doi
  • Mollendal, Harald; Samdal, Svein; Gauss, Juergen; Guillemin, Jean-Claude, Synthesis, Microwave Spectrum, Quantum Chemical Calculations, and Conformational Composition of a Novel Primary Phosphine, Cyclopropylethynylphosphine, (C3H5C equivalent to CPH2), JOURNAL OF PHYSICAL CHEMISTRY A, 118, 9419 - 9428 (2014) doi
  • Jaszunski, Michal; Demissie, Taye B.; Ruud, Kenneth, Spin-Rotation and NMR Shielding Constants in XF Molecules (X = B, Al, Ga, In, and Tl), JOURNAL OF PHYSICAL CHEMISTRY A, 118, 9588 - 9595 (2014) doi
  • Ringholm, Magnus; Bast, Radovan; Oggioni, Luca; Ekstrom, Ulf; Ruud, Kenneth, Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients, JOURNAL OF CHEMICAL PHYSICS, 141, - (2014) doi
  • Alemayehu, Abraham B.; Vazquez-Lima, Hugo; Beavers, Christine M.; Gagnon, Kevin J.; Bendix, Jesper; Ghosh, Abhik, Platinum corroles, CHEMICAL COMMUNICATIONS, 50, 11093 - 11096 (2014) doi
  • Jankowski, Mikolaj Jan; Olsen, Raymond; Nielsen, Claus Jorgen; Thomassen, Yngvar; Molander, Paal, The applicability of proton transfer reaction-mass spectrometry (PTR-MS) for determination of isocyanic acid (ICA) in work room atmospheres, ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS, 16, 2423 - 2431 (2014) doi
  • Cornaton, Yann; Fromager, Emmanuel, Double Hybrid Density-Functional Theory Using the Coulomb-Attenuating Method, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 114, 1199 - 1211 (2014) doi
  • Smalo, Hans S.; Rybkin, Vladimir V.; Klopper, Wim; Helgaker, Trygve; Uggerud, Einar, Mechanochemistry: The Effect of Dynamics, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 7683 - 7694 (2014) doi
  • Chen, Jeffrey; Campos, Jesus; Mercado, Brandon Q.; Crabtree, Robert H.; Balcells, David, Distortional Effects of Noncovalent Interactions in the Crystal Lattice of a Cp*Ir(III) Acylhydroxamic Acid Complex: A Joint Experimental-Computational Study, ORGANOMETALLICS, 33, 4417 - 4424 (2014) doi
  • Merlot, Patrick; Izsak, Robert; Borgoo, Alex; Kjaergaard, Thomas; Helgaker, Trygve; Reine, Simen, Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution, JOURNAL OF CHEMICAL PHYSICS, 141, - (2014) doi
  • Cheng, Lan; Stopkowicz, Stella; Gauss, Juergen, Analytic Energy Derivatives in Relativistic Quantum Chemistry, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 114, 1108 - 1127 (2014) doi
  • Hrda, Marcela; Kulich, Tomas; Repisky, Michal; Noga, Jozef; Malkina, Olga L.; Malkin, Vladimir G., Implementation of the Diagonalization-Free Algorithm in the Self-Consistent Field Procedure within the Four-Component Relativistic Scheme, JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 1725 - 1737 (2014) doi
  • Mollendal, Harald; Samdal, Svein; Guillemin, Jean-Claude, Microwave Spectrum and Conformational Composition of (Azidomethyl)cyclopropane (C3H5CH2N3), JOURNAL OF PHYSICAL CHEMISTRY A, 118, 6971 - 6978 (2014) doi
  • Rybkin, Vladimir V.; Ekstrom, Ulf, Sampling microcanonical ensembles of trajectories using harmonic approximation in internal coordinates, JOURNAL OF CHEMICAL PHYSICS, 141, - (2014) doi
  • Stopkowicz, Stella; Gauss, Juergen, Revised values for the nuclear quadrupole moments of S-33 and S-35, PHYSICAL REVIEW A, 90, - (2014) doi
  • Berg, Steffen; Ghosh, Abhik, Curing xenonphobia: Making sense of xenon's complex chemistry with arrow-pushing, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 248, - (2014)
  • Berg, Steffen; Ghosh, Abhik, DFT calculations in descriptive inorganic chemistry: From active learning to citizen science, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 248, - (2014)
  • Delcey, Mickael; Aquilante, Francesco; Pedersen, Thomas B.; Lindh, Roland, Analytical CD/RI-SA-CASSCF gradients: Implementation and performance, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 248, - (2014)
  • Strom, Alexandra E.; Balcells, David; Hartwig, John F., Design of new rhodium hydroamination catalysts through in silico ligand screening, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 248, - (2014)
  • Vazquez-Lima, Hugo; Alemayehu, Abraham; Ghosh, Abhik, Copper corroles with triplet ground states: Tetrabenzotriarylcorroles, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 248, - (2014)
  • Isaksen, Geir Villy; Aqvist, Johan; Brandsdal, Bjorn Olav, Protein Surface Softness Is the Origin of Enzyme Cold-Adaptation of Trypsin, PLOS COMPUTATIONAL BIOLOGY, 10, - (2014) doi
  • Rebolini, Elisa; Toulouse, Julien; Teale, Andrew M.; Helgaker, Trygve; Savin, Andreas, Excitation energies along a range-separated adiabatic connection, JOURNAL OF CHEMICAL PHYSICS, 141, - (2014) doi
  • Borgoo, Alex; Teale, Andrew M.; Tozer, David J., Revisiting the density scaling of the non-interacting kinetic energy, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 14578 - 14583 (2014) doi
  • Bunkan, Arne Joakim C.; Tang, Yizhen; Sellevag, Stig R.; Nielsen, Claus J., Atmospheric Gas Phase Chemistry of CH2=NH and HNC. A First-Principles Approach, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 5279 - 5288 (2014) doi
  • Langseth, Eirin; Nova, Ainara; Traseth, Eline Aa; Rise, Frode; Oien, Sigurd; Heyn, Richard H.; Tilset, Mats, A Gold Exchange: A Mechanistic Study of a Reversible, Formal Ethylene Insertion into a Gold(III)-Oxygen Bond, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 10104 - 10115 (2014) doi
  • Beerepoot, Maarten T. P.; Steindal, Arnfinn Hykkerud; Ruud, Kenneth; Olsen, Jogvan Magnus Haugaard; Kongsted, Jacob, Convergence of environment polarization effects in multiscale modeling of excitation energies, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1040, 304 - 311 (2014) doi
  • Nova, Ainara; Taylor, David J.; Blacker, A. John; Duckett, Simon B.; Perutz, Robin N.; Eisenstein, Odile, Computational Studies Explain the Importance of Two Different Substituents on the Chelating Bis(amido) Ligand for Transfer Hydrogenation by Bifunctional Cp*Rh(III) Catalysts, ORGANOMETALLICS, 33, 3433 - 3442 (2014) doi
  • Yun, Lin; Vazquez-Lima, Hugo; Fang, Huayi; Yao, Zhengmin; Geisberger, Georg; Dietl, Christian; Ghosh, Abhik; Brothers, Penelope J.; Fu, Xuefeng, Synthesis and Reactivity Studies of a Tin(II) Corrole Complex, INORGANIC CHEMISTRY, 53, 7047 - 7054 (2014) doi
  • Grabowski, Ireneusz; Fabiano, Eduardo; Teale, Andrew M.; Smiga, Szymon; Buksztel, Adam; Della Sala, Fabio, Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method, JOURNAL OF CHEMICAL PHYSICS, 141, - (2014) doi
  • Gao, Bin; Ruud, Kenneth; Luo, Yi, Shape-Dependent Electronic Excitations in Metallic Chains, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 13059 - 13069 (2014) doi
  • Hopmann, Kathrin H.; Frediani, Luca; Bayer, Annette, Iridium-PHOX-Mediated Alkene Hydrogenation: Isomerization Influences the Stereochemical Outcome, ORGANOMETALLICS, 33, 2790 - 2797 (2014) doi
  • Fliegl, Heike; Sundholm, Dage, Coupled-cluster calculations of the lowest 0-0 bands of the electronic excitation spectrum of naphthalene, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 9859 - 9865 (2014) doi
  • Albrett, Amelia M.; Thomas, Kolle E.; Maslek, Stefanie; Mlodzianowska, Anna; Conradie, Jeanet; Beavers, Christine M.; Ghosh, Abhik; Brothers, Penelope J., Mono- and Diboron Corroles: Factors Controlling Stoichiometry and Hydrolytic Reactivity, INORGANIC CHEMISTRY, 53, 5486 - 5493 (2014) doi
  • Hopmann, Kathrin Helen; Bayer, Annette, Enantioselective imine hydrogenation with iridium-catalysts: Reactions, mechanisms and stereocontrol, COORDINATION CHEMISTRY REVIEWS, 268, 59 - 82 (2014) doi
  • Ryding, Mauritz J.; Uggerud, Einar, CO2 incorporation in hydroxide and hydroperoxide containing water clusters-a unifying mechanism for hydrolysis and protolysis, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 9371 - 9382 (2014) doi
  • Ruud, Kenneth; Demissie, Taye B.; Jaszunski, Michal, Ab initio and relativistic DFT study of spin-rotation and NMR shielding constants in XF6 molecules, X = S, Se, Te, Mo, and W, JOURNAL OF CHEMICAL PHYSICS, 140, - (2014) doi
  • Hruszkewycz, Damian P.; Balcells, David; Guard, Louise M.; Hazari, Nilay; Tilset, Mats, Insight into the Efficiency of Cinnamyl-Supported Precatalysts for the Suzuki-Miyaura Reaction: Observation of Pd(I) Dimers with Bridging Allyl Ligands During Catalysis, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 7300 - 7316 (2014) doi
  • Conradie, Jeanet; Ghosh, Abhik, Stereochemical Diversity of {MNO}(10) Complexes: Molecular Orbital Analyses of Nickel and Copper Nitrosyls, INORGANIC CHEMISTRY, 53, 4847 - 4855 (2014) doi
  • Maguta, Mihayo Musabila; Aursnes, Marius; Bunkan, Arne Joakim Coldevin; Edelen, Katie; Mikoviny, Tomas; Nielsen, Claus Jergen; Stenstrom, Yngve; Tang, Yizhen; Wisthaler, Armin, Atmospheric Fate of Nitramines: An Experimental and Theoretical Study of the OH Reactions with CH3NHNO2 and (CH3)(2)NNO2, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 3450 - 3462 (2014) doi
  • Kvaal, Simen; Ekstrom, Ulf; Teale, Andrew M.; Helgaker, Trygve, Differentiable but exact formulation of density-functional theory, JOURNAL OF CHEMICAL PHYSICS, 140, - (2014) doi
  • Demissie, Taye B.; Repisky, Michal; Liu, Hui; Ruud, Kenneth; Kozlowski, Pawel M., Cob(II)alamin: Relativistic DFT Analysis of the EPR Parameters, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 2125 - 2136 (2014) doi
  • Delcey, Mickael G.; Freitag, Leon; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland; Gonzalez, Leticia, Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: Geometry optimization and spin-state energetics of a ruthenium nitrosyl complex, JOURNAL OF CHEMICAL PHYSICS, 140, - (2014) doi
  • Alam, Md Mehboob; Chattopadhyaya, Mausumi; Chakrabarti, Swapan; Ruud, Kenneth, Chemical Control of Channel Interference in Two-Photon Absorption Processes, ACCOUNTS OF CHEMICAL RESEARCH, 47, 1604 - 1612 (2014) doi
  • Yang, Li-Ming; Fang, Guo-Yong; Ma, Jing; Ganz, Eric; Han, Sang Soo, Band Gap Engineering of Paradigm MOF-5, CRYSTAL GROWTH & DESIGN, 14, 2532 - 2541 (2014) doi
  • Mollendal, Harald; Samdal, Svein; Guillemin, Jean-Claude, Microwave Spectrum and Intramolecular Hydrogen Bonding of 2-Isocyanoethanol (HOCH2CH2N C), JOURNAL OF PHYSICAL CHEMISTRY A, 118, 3120 - 3127 (2014) doi
  • Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.; Bakken, Vebjorn; Bast, Radovan; Boman, Linus; Christiansen, Ove; Cimiraglia, Renzo; Coriani, Sonia; Dahle, Pal; Dalskov, Erik K.; Ekstrom, Ulf; Enevoldsen, Thomas; Eriksen, Janus J.; Ettenhuber, Patrick; Fernandez, Berta; Ferrighi, Lara; Fliegl, Heike; Frediani, Luca; Hald, Kasper; Halkier, Asger; Hattig, Christof; Heiberg, Hanne; Helgaker, Trygve; Hennum, Alf Christian; Hettema, Hinne; Hjertenaes, Eirik; Host, Stinne; Hoyvik, Ida-Marie; Iozzi, Maria Francesca; Jansik, Branislav; Jensen, Hans Jorgen Aa.; Jonsson, Dan; Jorgensen, Poul; Kauczor, Joanna; Kirpekar, Sheela; Kjrgaard, Thomas; Klopper, Wim; Knecht, Stefan; Kobayashi, Rika; Koch, Henrik; Kongsted, Jacob; Krapp, Andreas; Kristensen, Kasper; Ligabue, Andrea; Lutnaes, Ola B.; Melo, Juan I.; Mikkelsen, Kurt V.; Myhre, Rolf H.; Neiss, Christian; Nielsen, Christian B.; Norman, Patrick; Olsen, Jeppe; Olsen, Jogvan Magnus H.; Osted, Anders; Packer, Martin J.; Pawlowski, Filip; Pedersen, Thomas B.; Provasi, Patricio F.; Reine, Simen; Rinkevicius, Zilvinas; Ruden, Torgeir A.; Ruud, Kenneth; Rybkin, Vladimir V.; Salek, Pawel; Samson, Claire C. M.; de Meras, Alfredo Sanchez; Saue, Trond; Sauer, Stephan P. A.; Schimmelpfennig, Bernd; Sneskov, Kristian; Steindal, Arnfinn H.; Sylvester-Hvid, Kristian O.; Taylor, Peter R.; Teale, Andrew M.; Tellgren, Erik I.; Tew, David P.; Thorvaldsen, Andreas J.; Thogersen, Lea; Vahtras, Olav; Watson, Mark A.; Wilson, David J. D.; Ziolkowski, Marcin; Agren, Hans, The Dalton quantum chemistry program system, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4, 269 - 284 (2014) doi
  • Wu, Jianguo; Nova, Ainara; Balcells, David; Brudvig, Gary W.; Dai, Wei; Guard, Louise M.; Hazari, Nilay; Lin, Po-Heng; Pokhrel, Ravi; Takase, Michael K., Nickel( I) Monomers and Dimers with Cyclopentadienyl and Indenyl Ligands, CHEMISTRY-A EUROPEAN JOURNAL, 20, 5327 - 5337 (2014) doi
  • Friese, Daniel H.; Haettig, Christof, Optical rotation calculations on large molecules using the approximate coupled cluster model CC2 and the resolution-of-the-identity approximation, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 5942 - 5951 (2014) doi
  • Beerepoot, Maarten T. P.; Friese, Daniel H.; Ruud, Kenneth, Intermolecular charge transfer enhances two-photon absorption in yellow fluorescent protein, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 5958 - 5964 (2014) doi
  • Sivertsen, Annfrid; Torfoss, Veronika; Isaksson, Johan; Ausbacher, Dominik; Anderssen, Trude; Brandsdal, Bjorn-Olav; Havelkova, Martina; Skjorholm, Anne Elisabeth; Strom, Morten B., Anticancer potency of small linear and cyclic tetrapeptides and pharmacokinetic investigations of peptide binding to human serum albumin, JOURNAL OF PEPTIDE SCIENCE, 20, 279 - 291 (2014) doi
  • Carles, S.; Mollendal, H.; Trolez, Y.; Guillemin, J. -C., Rotational spectrum of 4-methylcyanoallene (CH3CH=C=CH-CN), a chiral molecule of potential astrochemical interest, ASTRONOMY & ASTROPHYSICS, 564, - (2014) doi
  • Ringholm, Magnus; Jonsson, Dan; Ruud, Kenneth, A General, Recursive, and Open-Ended Response Code, JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 622 - 633 (2014)
  • Rossi, Elda; Evangelisti, Stefano; Lagana, Antonio; Monari, Antonio; Rampino, Sergio; Verdicchio, Marco; Baldridge, Kim K.; Bendazzoli, Gian Luigi; Borini, Stefano; Cimiraglia, Renzo; Angeli, Celestino; Kallay, Peter; Luethi, Hans P.; Ruud, Kenneth; Sanchez-Marin, Jose; Scemama, Anthony; Szalay, Peter G.; Tajti, Attila, Code Interoperability and Standard Data Formats in Quantum Chemistry and Quantum Dynamics: The Q5/D5Cost Data Model, JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 611 - 621 (2014)
  • Deng, Yunfeng; Gao, Bin; Deng, Mingsen; Luo, Yi, A comparative theoretical study on core-hole excitation spectra of azafullerene and its derivatives, JOURNAL OF CHEMICAL PHYSICS, 140, - (2014) doi
  • Samdal, Svein; Mollendal, Harald; Guillemin, Jean-Claude, Microwave Spectrum, Conformational Composition, and Dipole Moment of (Fluoromethyl)cyclopropane (C3H5CH2F), JOURNAL OF PHYSICAL CHEMISTRY A, 118, 2344 - 2352 (2014) doi
  • Jana, Anukul; Huch, Volker; Repisky, Michal; Berger, Raphael J. F.; Scheschkewitz, David, Dismutational and Global- Minimum Isomers of Heavier 1,4-Dimetallatetrasilabenzenes of Group 14, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 53, 3514 - 3518 (2014) doi
  • Hennum, Martin; Fliegl, Heike; Gundersen, Lise-Lotte; Eisenstein, Odile, Mechanistic Insights on the Stereoselective Nucleophilic 1,2-Addition to Sulfinyl Imines, JOURNAL OF ORGANIC CHEMISTRY, 79, 2514 - 2521 (2014) doi
  • Grabowski, Ireneusz; Teale, Andrew M.; Fabiano, Eduardo; Smiga, Szymon; Buksztel, Adam; Della Sala, Fabio, A density difference based analysis of orbital-dependent exchange- correlation functionals, MOLECULAR PHYSICS, 112, 700 - 710 (2014) doi
  • Woywod, Clemens; Csehi, Andras; Halasz, Gabor J.; Ruud, Kenneth; Vibok, Agnes, Theoretical investigation of two model systems for molecular photoswitch functionality. I. 2-(4-nitropyrimidin-2-yl) ethenol, MOLECULAR PHYSICS, 112, 818 - 835 (2014) doi
  • Hopmann, Kathrin H., Full Reaction Mechanism of Nitrile Hydratase: A Cyclic Intermediate and an Unexpected Disulfide Switch, INORGANIC CHEMISTRY, 53, 2760 - 2762 (2014) doi
  • Mozgawa, Krzysztof; Mennucci, Benedetta; Frediani, Luca, Solvation at Surfaces and Interfaces: A Quantum-Mechanical/ Continuum Approach Including Nonelectrostatic Contributions, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 4715 - 4725 (2014) doi
  • Bostrom, Jonas; Veryazov, Valera; Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland, Analytical Gradients of the Second-Order Moller-Plesset Energy Using Cholesky Decompositions, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 114, 321 - 327 (2014) doi
  • Samdal, Svein; Gronas, Terje; Mollendal, Harald; Guillemin, Jean-Claude, Microwave Spectrum and Conformational Properties of 4-Isocyano-1-butene (H2C=CHCH2CH2N C), JOURNAL OF PHYSICAL CHEMISTRY A, 118, 1413 - 1419 (2014) doi
  • Landman, Marile; Liu, Renyuan; Fraser, Roan; van Rooyen, Petrus H.; Conradie, Jeanet, Fac and mer dppe-substituted Fischer carbene complexes of chromium: X-ray, DFT and electrochemical study, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 752, 171 - 182 (2014) doi
  • Rozenberg, Mark; Loewenschuss, Aharon; Nielsen, Claus J., Trimethylamine/Sulfuric Acid/Water Clusters: A Matrix Isolation Infrared Study, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 1004 - 1011 (2014) doi
  • Tellgren, Erik I.; Kvaal, Simen; Helgaker, Trygve, Fermion N-representability for prescribed density and paramagnetic current density, PHYSICAL REVIEW A, 89, - (2014) doi
  • Gao, Bin; Ringholm, Magnus; Bast, Radovan; Ruud, Kenneth; Thorvaldsen, Andreas J.; Jaszunski, Michal, Analytic Density Functional Theory Calculations of Pure Vibrational Hyperpolarizabilities: The First Dipole Hyperpolarizability of Retinal and Related Molecules, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 748 - 756 (2014) doi
  • Sivertsen, Annfrid; Isaksson, Johan; Leiros, Hanna-Kirsti S.; Svenson, Johan; Svendsen, John-Sigurd; Brandsdal, Bjorn Olav, Synthetic cationic antimicrobial peptides bind with their hydrophobic parts to drug site II of human serum albumin, BMC STRUCTURAL BIOLOGY, 14, - (2014) doi
  • Ringholm, Magnus; Jonsson, Dan; Bast, Radovan; Gao, Bin; Thorvaldsen, Andreas J.; Ekstrom, Ulf; Helgaker, Trygve; Ruud, Kenneth, Analytic cubic and quartic force fields using density-functional theory, JOURNAL OF CHEMICAL PHYSICS, 140, - (2014) doi
  • Tellgren, E. I.; Teale, A. M.; Furness, J. W.; Lange, K. K.; Ekstrom, U.; Helgaker, T., Non-perturbative calculation of molecular magnetic properties within current-density functional theory, JOURNAL OF CHEMICAL PHYSICS, 140, - (2014) doi
  • Nova, Ainara; Suh, Hee-Won; Schmeier, Timothy J.; Guard, Louise M.; Eisenstein, Odile; Hazari, Nilay; Maseras, Feliu, An Unusual Example of Hypervalent Silicon: A Five-Coordinate Silyl Group Bridging Two Palladium or Nickel Centers through a Nonsymmetrical Four-Center Two-Electron Bond, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 53, 1103 - 1108 (2014) doi
  • Nova, Ainara; Balcells, David, Does the metal protect the ancillary ligands? C-H strengthening and deactivation in amines and phosphines upon metal-binding, CHEMICAL COMMUNICATIONS, 50, 614 - 616 (2014) doi
  • Hopmann, Kathrin H.; Kuhn, Annemarie; Conradie, Jeanet, Substitution reactions of dichlorobis(betadiketonato-O,O ') titanium(IV) complexes with aryl diolato ligands: An experimental and computational study, POLYHEDRON, 67, 231 - 241 (2014) doi
  • Jarlebring, Elias; Kvaal, Simen; Michiels, Wim, AN INVERSE ITERATION METHOD FOR EIGENVALUE PROBLEMS WITH EIGENVECTOR NONLINEARITIES, SIAM JOURNAL ON SCIENTIFIC COMPUTING, 36, A1978 - A2001 (2014) doi
  • Ryding, Mauritz J.; Giuliani, Alexandre; Patanen, Minna; Niskanen, Johannes; Simoes, Grazieli; Miller, Glenn B. S.; Antonsson, Egill; Jokinen, Tuija; Miron, Catalin; Bjorneholm, Olle; Hansen, Klavs; Borve, Knut J.; Uggerud, Einar, X-ray induced fragmentation of size-selected salt cluster-ions stored in an ion trap, RSC ADVANCES, 4, 47743 - 47751 (2014) doi
  • Helbling, Rachel E.; Lamprakis, Christos; Aeschimann, Walter; Bolze, Cristin S.; Stocker, Achim; Cascella, Michele, Mechanisms of Ligand-Protein Interaction in Sec-14-like Transporters Investigated by Computer Simulations, CHIMIA, 68, 615 - 619 (2014) doi
  • Yang, Li-Ming; Ganz, Eric; Svelle, Stian; Tilset, Mats, Computational exploration of newly synthesized zirconium metal-organic frameworks UiO-66,-67,-68 and analogues, JOURNAL OF MATERIALS CHEMISTRY C, 2, 7111 - 7125 (2014) doi
  • Teale, A. M.; De Proft, F.; Geerlings, P.; Tozer, D. J., Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 14420 - 14434 (2014) doi
  • Mollendal, Harald; Balcells, David; Eisenstein, Odile; Syversen, Linda; Suissa, Michal Rachel, Conformational complexity of morphine and morphinum in the gas phase and in water. A DFT and MP2 study, RSC ADVANCES, 4, 24729 - 24735 (2014) doi
  • Amacher, Anneliese; Yi, Chenyi; Yang, Jiabao; Bircher, Martin Peter; Fu, Yongchun; Cascella, Michele; Graetzel, Michael; Decurtins, Silvio; Liu, Shi-Xia, A quinoxaline-fused tetrathiafulvalene-based sensitizer for efficient dye-sensitized solar cells, CHEMICAL COMMUNICATIONS, 50, 6540 - 6542 (2014) doi
  • Valiev, Rashid R.; Fliegl, Heike; Sundholm, Dage, The aromatic character of thienopyrrole-modified 20 pi-electron porphyrinoids, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 11010 - 11016 (2014) doi
  • Manas, Michael G.; Sharninghausen, Liam S.; Balcells, David; Crabtree, Robert H., Experimental and computational studies of borohydride catalyzed hydrosilylation of a variety of C=O and C=N functionalities including esters, amides and heteroarenes, NEW JOURNAL OF CHEMISTRY, 38, 1694 - 1700 (2014) doi
  • Yang, Li-Ming; Pushpa, Raghani, Tuning electronic and optical properties of a new class of covalent organic frameworks, JOURNAL OF MATERIALS CHEMISTRY C, 2, 2404 - 2416 (2014) doi
  • Li, Yan; Mondal, Kartik Chandra; Stollberg, Peter; Zhu, Hongping; Roesky, Herbert W.; Herbst-Irmer, Regine; Stalke, Dietmar; Fliegl, Heike, Unusual formation of a N-heterocyclic germylene via homolytic cleavage of a C-C bond, CHEMICAL COMMUNICATIONS, 50, 3356 - 3358 (2014) doi
  • Yang, Li-Ming, Quantum chemistry investigation of rigid A-IRMOF-M0 series (A = zinc, cadmium, and alkaline-earth metals) on crystal structure, electronic structure, formation energy, chemical bonding, and optical properties, MICROPOROUS AND MESOPOROUS MATERIALS, 183, 218 - 233 (2014) doi

2013

  • Helgaker, Trygve; Gauss, Juergen; Cazzoli, Gabriele; Puzzarini, Cristina, S-33 hyperfine interactions in H2S and SO2 and revision of the sulfur nuclear magnetic shielding scale, JOURNAL OF CHEMICAL PHYSICS, 139, - (2013) doi
  • Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth; Malkina, Olga L.; Malkin, Vladimir G., Four-Component Relativistic Density Functional Theory Calculations of NMR Shielding Tensors for Paramagnetic Systems, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 14209 - 14219 (2013) doi
  • Jaszunski, Michal; Repisky, Michal; Demissie, Taye B.; Komorovsky, Stanislav; Malkin, Elena; Ruud, Kenneth; Garbacz, Piotr; Jackowski, Karol; Makulski, Wlodzimierz, Spin-rotation and NMR shielding constants in HCl, JOURNAL OF CHEMICAL PHYSICS, 139, - (2013) doi
  • Cheng, Lan; Stopkowicz, Stella; Gauss, Juergen, Spin-free Dirac-Coulomb calculations augmented with a perturbative treatment of spin-orbit effects at the Hartree-Fock level, JOURNAL OF CHEMICAL PHYSICS, 139, - (2013) doi
  • Lin, Na; Forzato, Cristina; Berti, Federico; Felluga, Fulvia; Nitti, Patrizia; Pitacco, Giuliana; Coriani, Sonia, On the Absolute Configuration of Chiral 1,4-Dihydropyridazines Synthesized by Organocatalysed Reactions, JOURNAL OF ORGANIC CHEMISTRY, 78, 11670 - 11679 (2013) doi
  • Dossmann, Heloise; Afonso, Carlos; Tabet, Jean-Claude; Uggerud, Einar, Unimolecular dissociation characteristics of cationic complexes between nicotinic acid and Cu(II) and Ni(II), INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 354, 165 - 174 (2013) doi
  • Hopmann, Kathrin H., Cobalt-Bis(imino)pyridine-Catalyzed Asymmetric Hydrogenation: Electronic Structure, Mechanism, and Stereoselectivity, ORGANOMETALLICS, 32, 6388 - 6399 (2013) doi
  • Sekiguchi, Osamu; Uggerud, Einar, Fragmentation of Deprotonated Glycolaldehyde in the Gas Phase and Relevance to the Formose Reaction, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 11293 - 11296 (2013) doi
  • Conradie, Jeanet, Oxidation potential of [Rh(beta-diketonato)(P(OPh)(3))(2)] complexes-Relationships with experimental, electronic and calculated parameters, ELECTROCHIMICA ACTA, 110, 718 - 725 (2013) doi
  • Berg, Steffen; Ghosh, Abhik, Six Impossible Mechanisms Before Breakfast: Arrow Pushing as an Instructional Device in Inorganic Chemistry, JOURNAL OF CHEMICAL EDUCATION, 90, 1446 - 1451 (2013) doi
  • Badri, Zahra; Pathak, Shubhrodeep; Fliegl, Heike; Rashidi-Ranjbar, Parviz; Bast, Radovan; Marek, Radek; Foroutan-Nejad, Cina; Ruud, Kenneth, All-Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 4789 - 4796 (2013) doi
  • Tellgren, Erik I.; Fliegl, Heike, Non-perturbative treatment of molecules in linear magnetic fields: Calculation of anapole susceptibilities, JOURNAL OF CHEMICAL PHYSICS, 139, - (2013) doi
  • Simakov, Anton; Miller, Glenn B. S.; Bunkan, Arne J. C.; Hoffmann, Mark R.; Uggerud, Einar, The dissociation of glycolate-astrochemical and prebiotic relevance, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 16615 - 16625 (2013) doi
  • Jagau, Thomas-C; Gauss, Juergen; Ruud, Kenneth, Analytic evaluation of the dipole Hessian matrix in coupled-cluster theory, JOURNAL OF CHEMICAL PHYSICS, 139, - (2013) doi
  • Onel, L.; Thonger, L.; Blitz, M. A.; Seakins, P. W.; Bunkan, A. J. C.; Solimannejad, M.; Nielsen, C. J., Gas-Phase Reactions of OH with Methyl Amines in the Presence or Absence of Molecular Oxygen. An Experimental and Theoretical Study, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 10736 - 10745 (2013) doi
  • Samdal, Svein; Mollendal, Harald; Guillemin, Jean-Claude, Microwave Spectrum and Conformational Properties of 4-Isocyano-1-butyne (HC CCH2CH2N C), JOURNAL OF PHYSICAL CHEMISTRY A, 117, 10304 - 10310 (2013) doi
  • Stoyanova, Alexandrina; Teale, Andrew M.; Toulouse, Julien; Helgaker, Trygve; Fromager, Emmanuel, Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory, JOURNAL OF CHEMICAL PHYSICS, 139, - (2013) doi
  • Carles, S.; Mollendal, H.; Guillemin, J. -C., Rotational spectrum of ethyl cyanoacetylene (C2H5C equivalent to C-C equivalent to N), a compound of potential astrochemical interest, ASTRONOMY & ASTROPHYSICS, 558, - (2013) doi
  • Sivertsen, Annfrid; Brandsdal, Bjorn Olav; Svendsen, John Sigurd; Andersen, Jeanette Hammer; Svenson, Johan, Short cationic antimicrobial peptides bind to human alpha-1 acid glycoprotein with no implications for the in vitro bioactivity, JOURNAL OF MOLECULAR RECOGNITION, 26, 461 - 469 (2013) doi
  • Valiev, Rashid R.; Fliegl, Heike; Sundholm, Dage, Insights into Magnetically Induced Current Pathways and Optical Properties of Isophlorins, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 9062 - 9068 (2013) doi
  • Roeggen, Inge; Gao, Bin, Perturbed atoms in molecules and solids: The PATMOS model, JOURNAL OF CHEMICAL PHYSICS, 139, - (2013) doi
  • Klaeboe, Peter; Nielsen, Claus J.; Horn, Anne; Guirgis, Gamil A.; Overby, Jason S.; Aleksa, Valdemaras, Raman and infrared spectra, quantum chemical calculations, conformations and spectral assignments of 1-chloro-1-methyl-1-silacyclohexane, JOURNAL OF MOLECULAR STRUCTURE, 1047, 282 - 291 (2013) doi
  • Csehi, Andras; Woywod, Clemens; Halasz, Gabor J.; Vibok, Agnes, Ab initio studies of two pyrimidine derivatives as possible photo-switch systems, CENTRAL EUROPEAN JOURNAL OF PHYSICS, 11, 1141 - 1148 (2013) doi
  • Conradie, Jeanet, P(OPh)(3) substitution at [Rh(beta-diketonato)(cod)] complexes: The relationship between kinetics and frontier orbitals, INORGANICA CHIMICA ACTA, 406, 211 - 216 (2013) doi
  • Rekkedal, Johannes; Coriani, Sonia; Iozzi, Maria Francesca; Teale, Andrew M.; Helgaker, Trygve; Pedersen, Thomas Bondo, Communication: Analytic gradients in the random-phase approximation, JOURNAL OF CHEMICAL PHYSICS, 139, - (2013) doi
  • Przybytek, Michal; Helgaker, Trygve, The accuracy of the Gaussian-and-finite-element-Coulomb (GFC) method for the calculation of Coulomb integrals, JOURNAL OF CHEMICAL PHYSICS, 139, - (2013) doi
  • Rybkin, Vladimir V.; Ekstroem, Ulf; Helgaker, Trygve, Internal-to-Cartesian Back Transformation of Molecular Geometry Steps Using High-Order Geometric Derivatives, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 1842 - 1849 (2013) doi
  • Demissie, Taye B.; Repisky, Michal; Komorovsky, Stanislav; Isaksson, Johan; Svendsen, John S.; Dodziuk, Helena; Ruud, Kenneth, Four-component relativistic chemical shift calculations of halogenated organic compounds, JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 26, 679 - 687 (2013) doi
  • Yang, Li-Ming; Ravindran, Ponniah; Vajeeston, Ponniah; Svelle, Stian; Tilset, Mats, A quantum mechanically guided view of Cd-MOF-5 from formation energy, chemical bonding, electronic structure, and optical properties, MICROPOROUS AND MESOPOROUS MATERIALS, 175, 50 - 58 (2013) doi
  • Kvaal, Simen, Variational formulations of the coupled-cluster method in quantum chemistry, MOLECULAR PHYSICS, 111, 1100 - 1108 (2013) doi
  • Frediani, Luca; Fossgaard, Eirik; Fla, Tor; Ruud, Kenneth, Fully adaptive algorithms for multivariate integral equations using the non-standard form and multiwavelets with applications to the Poisson and bound-state Helmholtz kernels in three dimensions, MOLECULAR PHYSICS, 111, 1143 - 1160 (2013) doi
  • Kristensen, Kasper; Kjaergaard, Thomas; Hoyvik, Ida-Marie; Ettenhuber, Patrick; Jorgensen, Poul; Jansik, Branislav; Reine, Simen; Jakowski, Jacek, The divide-expand-consolidate MP2 scheme goes massively parallel, MOLECULAR PHYSICS, 111, 1196 - 1210 (2013) doi
  • Cornaton, Yann; Franck, Odile; Teale, Andrew M.; Fromager, Emmanuel, Analysis of double-hybrid density functionals along the adiabatic connection, MOLECULAR PHYSICS, 111, 1275 - 1294 (2013) doi
  • Sagvolden, Espen; Ekstrom, Ulf; Tellgren, Erik I., Isoorbital indicators for current density functional theory, MOLECULAR PHYSICS, 111, 1295 - 1302 (2013) doi
  • Fliegl, Heike; Ozcan, Nergiz; Mera-Adasme, Raul; Pichierri, Fabio; Juselius, Jonas; Sundholm, Dage, Aromatic pathways in thieno-bridged porphyrins: understanding the influence of the direction of the thiophene ring on the aromatic character, MOLECULAR PHYSICS, 111, 1364 - 1372 (2013) doi
  • Stopkowicz, Stella; Cheng, Lan; Harding, Michael E.; Puzzarini, Cristina; Gauss, Juergen, The bromine nuclear quadrupole moment revisited, MOLECULAR PHYSICS, 111, 1382 - 1389 (2013) doi
  • Lin, Na; Barone, Vincenzo; Cappelli, Chiara; Zhao, Xian; Ruud, Kenneth; Santoro, Fabrizio, Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect, MOLECULAR PHYSICS, 111, 1511 - 1525 (2013) doi
  • Merlot, Patrick; Kjaergaard, Thomas; Helgaker, Trygve; Lindh, Roland; Aquilante, Francesco; Reine, Simen; Pedersen, Thomas Bondo, Attractive electron-electron interactions within robust local fitting approximations, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 1486 - 1496 (2013) doi
  • Samdal, Svein; Mollendal, Harald; Guillemin, Jean-Claude, Microwave Spectrum, Conformational Properties, and Dipole Moment of Cyclopropylmethyl lsocyanide (C3H5CH2NC), JOURNAL OF PHYSICAL CHEMISTRY A, 117, 5073 - 5081 (2013) doi
  • Tverdova, Natalya V.; Girichev, Georgiy V.; Samdal, Svein, The molecular structures of tris(dipivaloylmethanato)chromium and tris(dipivaloylmethanato)cobalt determined by gas electron diffraction and density functional theory calculations, STRUCTURAL CHEMISTRY, 24, 891 - 900 (2013) doi
  • Belova, N. V.; Girichev, G. V.; Haaland, A.; Zhukova, T. A.; Kuzmima, N. P., The molecular structure of tris-2,2,6,6-tetramethyl-heptane-3,5-dione indium: gas-phase electron diffraction and quantum chemical calculations, STRUCTURAL CHEMISTRY, 24, 901 - 908 (2013) doi
  • Pikulska, Anna; Hopmann, Kathrin H.; Bloino, Julien; Pecul, Magdalena, Circular Dichroism and Optical Rotation of Lactamide and 2-Aminopropanol in Aqueous Solution, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 5136 - 5147 (2013) doi
  • Pathak, Shubhrodeep; Bast, Radovan; Ruud, Kenneth, Multiconfigurational Self-Consistent Field Calculations of the Magnetically Induced Current Density Using Gauge-Including Atomic Orbitals, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 2189 - 2198 (2013) doi
  • Stuurman, Nomampondomise F.; Muller, Alfred; Conradie, Jeanet, Structural trends in [Rh(PhCOCHCO(CH2)(n)CH3)(CO)(PPh3)] (n=0-3) and related complexes: crystal structure of [Rh(PhCOCHCO(CH2)(2)CH3)(CO)(PPh3)], TRANSITION METAL CHEMISTRY, 38, 429 - 440 (2013) doi
  • Yang, Li-Ming; Ravindran, Ponniah; Tilset, Mats, Solid-State Structure and Calculated Electronic Structure, Formation Energy, Chemical Bonding, and Optical Properties of Zn4O(FMA)(3) and Its Heavier Congener Cd4O(FMA)(3), INORGANIC CHEMISTRY, 52, 4217 - 4228 (2013) doi
  • Li, Xiaojun; Su, Kehe; Yang, Xiaohui; Song, Limei; Yang, Liming, Size-selective effects in the geometry and electronic property of bimetallic Au-Ge nanoclusters, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1010, 32 - 37 (2013) doi
  • Beerepoot, Maarten T. P.; Steindal, Arnfinn Hykkerud; Kongsted, Jacob; Brandsdal, Bjorn Olav; Frediani, Luca; Ruud, Kenneth; Olsen, Jogvan Magnus Haugaard, A polarizable embedding DFT study of one-photon absorption in fluorescent proteins, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 4735 - 4743 (2013) doi
  • Harmsen, Rianne A. G.; Sivertsen, Annfrid; Michetti, Davide; Brandsdal, Bjorn Olav; Sydnes, Leiv K.; Haug, Bengt Erik, Synthesis and docking of novel piperidine renin inhibitors, MONATSHEFTE FUR CHEMIE, 144, 479 - 494 (2013) doi
  • Rybkin, Vladimir V.; Simakov, Anton O.; Bakken, Vebjorn; Reine, Simen; Kjaergaard, Thomas; Helgaker, Trygve; Uggerud, Einar, Insights into the dynamics of evaporation and proton migration in protonated water clusters from large-scale bornoppenheimer direct dynamics, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 533 - 544 (2013) doi
  • Conde, Ana; Vilella, Laia; Balcells, David; Diaz-Requejo, M. Mar; Lledos, Agusti; Perez, Pedro J., Introducing Copper as Catalyst for Oxidative Alkane Dehydrogenation, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135, 3887 - 3896 (2013) doi
  • Samdal, Svein; Mollendal, Harald; Guillemin, Jean-Claude, Synthesis, Microwave Spectrum, and Conformational Properties of 2-Fluoroethyl Azide (FCH2CH2N3), JOURNAL OF PHYSICAL CHEMISTRY A, 117, 1935 - 1940 (2013) doi
  • Conradie, Jeanet, A DFT study of the reactivity of beta-diketonato-1,5-cyclo-octadieneiridium(I) complexes, POLYHEDRON, 51, 164 - 167 (2013) doi
  • Lin, Na; Solheim, Harald; Zhao, Xian; Santoro, Fabrizio; Ruud, Kenneth, First Principles Studies of the Vibrationally Resolved Magnetic Circular Dichroism Spectra of Biphenylene, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 1557 - 1567 (2013) doi
  • Li, Xiaojun; Hopmann, Kathrin H.; Hudecova, Jana; Isaksson, Johan; Novotna, Jana; Stensen, Wenche; Andrushchenko, Valery; Urbanova, Marie; Svendsen, John-Sigurd; Bour, Petr; Ruud, Kenneth, Determination of Absolute Configuration and Conformation of a Cyclic Dipeptide by NMR and Chiral Spectroscopic Methods, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 1721 - 1736 (2013) doi
  • Klaeboe, Peter; Horn, Anne; Nielsen, Claus J.; Aleksa, Valdemaras; Guirgis, Gamil A.; Wyatt, Justin K.; Dukes, Horace W., Infrared and Raman spectra, conformations, quantum chemical calculations and spectral assignments of 1-methyl-1-silacyclohexane, JOURNAL OF MOLECULAR STRUCTURE, 1034, 207 - 215 (2013) doi
  • Onishi, Taku; Helgaker, Trygve, A theoretical study on the hydrogen transport mechanism in SrTiO3 perovskite. II. Scandium doping at titanium site, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 113, 599 - 604 (2013) doi
  • Chen, X.; Rinkevicius, Z.; Ruud, K.; Agren, H., Role of zero-point vibrational corrections to carbon hyperfine coupling constants in organic pi radicals, JOURNAL OF CHEMICAL PHYSICS, 138, - (2013) doi
  • Kornobis, Karina; Ruud, Kenneth; Kozlowski, Pawel M., Cob(I)alamin: Insight Into the Nature of Electronically Excited States Elucidated via Quantum Chemical Computations and Analysis of Absorption, CD and MCD Data, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 863 - 876 (2013) doi
  • Malkin, Elena; Komorovsky, Stanislav; Repisky, Michal; Demissie, Taye B.; Ruud, Kenneth, The Absolute Shielding Constants of Heavy Nuclei: Resolving the Enigma of the Sn-119 Absolute Shielding, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4, 459 - 463 (2013) doi
  • Teale, Andrew M.; Lutnaes, Ola B.; Helgaker, Trygve; Tozer, David J.; Gauss, Juergen, Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations, JOURNAL OF CHEMICAL PHYSICS, 138, - (2013) doi
  • Tang, Yizhen; Nielsen, Claus Jorgen, Theoretical Study on the Formation and Photolysis of Nitrosamines (CH3CH2NHNO and (CH3CH2)(2)NNO) under Atmospheric Conditions, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 126 - 132 (2013) doi
  • Hey, Jakob; Leusser, Dirk; Kratzert, Daniel; Fliegl, Heike; Dieterich, Johannes M.; Mata, Ricardo A.; Stalke, Dietmar, Heteroaromaticity approached by charge density investigations and electronic structure calculations, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 20600 - 20610 (2013) doi
  • Alam, Md. Mehboob; Chattopadhyaya, Mausumi; Chakrabarti, Swapan; Ruud, Kenneth, Effect of donor-acceptor orientation on solvent-dependent three-photon activity in through-space charge-transfer systems - case study of [2,2]-paracyclophane derivatives, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 17570 - 17576 (2013) doi
  • Erasmus, Johannes J. C.; Conradie, Jeanet, Chemical and electrochemical oxidation of [Rh(beta-diketonato)(CO)(P(OCH2)(3)CCH3)]: an experimental and DFT study, DALTON TRANSACTIONS, 42, 8655 - 8666 (2013) doi
  • Conradie, Jeanet, Carbonyl Substitution in beta-Diketonatodicarbonyl-rhodium(I) by Cyclo-octadiene: Relationships with Experimental, Electronic and Calculated Parameters, SOUTH AFRICAN JOURNAL OF CHEMISTRY-SUID-AFRIKAANSE TYDSKRIF VIR CHEMIE, 66, 54 - 59 (2013)
  • Langseth, Eirin; Scheuermann, Margaret L.; Balcells, David; Kaminsky, Werner; Goldberg, Karen I.; Eisenstein, Odile; Heyn, Richard H.; Tilset, Mats, Generation and Structural Characterization of a Gold(III) Alkene Complex, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 52, 1660 - 1663 (2013) doi
  • Bostrom, Jonas; Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland, Analytical Gradients of Hartree-Fock Exchange with Density Fitting Approximations, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 204 - 212 (2013) doi
  • Shiozaki, Toru; Woywod, Clemens; Werner, Hans-Joachim, Pyrazine excited states revisited using the extended multi-state complete active space second-order perturbation method, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 262 - 269 (2013) doi

2012

  • Zatula, Alexey Sergeevich; Ryding, Mauritz Johan; Andersson, Patrik Urban; Uggerud, Einar, Proton mobility and stability of water clusters containing alkali metal ions, INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 330, 191 - 199 (2012) doi
  • Onishi, Taku, A material design on new sodium ion conductor for sodium-sulfur battery. I. NaAlO(CN)(2) and NaxAl1-x/3(CN)(3) perovskite, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 112, 3777 - 3781 (2012) doi
  • Cheng, Lan; Stopkowicz, Stella; Stanton, John F.; Gauss, Juergen, The route to high accuracy in ab initio calculations of Cu quadrupole-coupling constants, JOURNAL OF CHEMICAL PHYSICS, 137, - (2012) doi
  • Tellgren, Erik I.; Kvaal, Simen; Sagvolden, Espen; Ekstrom, Ulf; Teale, Andrew M.; Helgaker, Trygve, Choice of basic variables in current-density-functional theory, PHYSICAL REVIEW A, 86, - (2012) doi
  • Mollendal, Harald; Samdal, Svein, Microwave Spectra, Planarity, and Conformational Preferences of cis- and trans-N-Vinylformamide, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 12073 - 12081 (2012) doi
  • List, Nanna H.; Olsen, Jogvan Magnus H.; Jensen, Hans Jorgen Aa.; Steindal, Arnfinn H.; Kongsted, Jacob, Molecular-Level Insight into the Spectral Tuning Mechanism of the DsRed Chromophore, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 3513 - 3521 (2012) doi
  • Thorvaldsen, Andreas J.; Gao, Bin; Ruud, Kenneth; Fedorovsky, Maxim; Zuber, Gerard; Hug, Werner, Efficient Calculation of ROA Tensors with Analytical Gradients and Fragmentation, CHIRALITY, 24, 1018 - 1030 (2012) doi
  • Gao, Bin; Ruud, Kenneth; Luo, Yi, Plasmon resonances in linear noble-metal chains, JOURNAL OF CHEMICAL PHYSICS, 137, - (2012) doi
  • Conradie, Jeanet, Reactivity of [Rh(beta-diketonato)(cod)] complexes: A DFT approach, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 719, 8 - 13 (2012) doi
  • Shaw, Anthony P.; Ghosh, Manik Kumer; Tornroos, Karl W.; Wragg, David S.; Tilset, Mats; Swang, Ole; Heyn, Richard H.; Jakobsen, Soren, Rock 'n' Roll With Gold: Synthesis, Structure, and Dynamics of a (bipyridine)AuCl3 Complex, ORGANOMETALLICS, 31, 7093 - 7100 (2012) doi
  • Kaipio, Mikko; Patzschke, Michael; Fliegl, Heike; Pichierri, Fabio; Sundholm, Dage, Effect of Fluorine Substitution on the Aromaticity of Polycyclic Hydrocarbons, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 10257 - 10268 (2012) doi
  • Vajeeston, P.; Sartori, S.; Ravindran, P.; Knudsen, K. D.; Hauback, B.; Fjellvag, H., MgH2 in Carbon Scaffolds: A Combined Experimental and Theoretical Investigation, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 21139 - 21147 (2012) doi
  • Torfoss, Veronika; Isaksson, Johan; Ausbacher, Dominik; Brandsdal, Bjorn-Olav; Flaten, Goril E.; Anderssen, Trude; Cavalcanti-Jacobsen, Cristiane de A.; Havelkova, Martina; Nguyen, Leonard T.; Vogel, Hans J.; Strom, Morten B., Improved anticancer potency by head-to-tail cyclization of short cationic anticancer peptides containing a lipophilic beta(2,2)-amino acid, JOURNAL OF PEPTIDE SCIENCE, 18, 609 - 619 (2012) doi
  • Conradie, Jeanet, Prediction of chemical and electrochemical oxidation potentials of beta-diketonatobis(triphenylphosphite)rhodium(I) complexes: A DFT study, INORGANICA CHIMICA ACTA, 392, 30 - 37 (2012) doi
  • Langseth, Eirin; Gorbitz, Carl Henrik; Heyn, Richard H.; Tilset, Mats, Versatile Methods for Preparation of New Cyclometalated Gold(III) Complexes, ORGANOMETALLICS, 31, 6567 - 6571 (2012) doi
  • Kristensen, Kasper; Jorgensen, Poul; Jansik, Branislav; Kjaergaard, Thomas; Reine, Simen, Molecular gradient for second-order Moller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme, JOURNAL OF CHEMICAL PHYSICS, 137, - (2012) doi
  • Berg, Steffen; Thomas, Kolle F.; Beavers, Christine M.; Ghosh, Abhik, Undecaphenylcorroles, INORGANIC CHEMISTRY, 51, 9911 - 9916 (2012) doi
  • Guirgis, Gamil A.; Nielsen, Claus J.; Horn, Anne; Aleksa, Valdemaras; Klaeboe, Peter, Infrared and Raman spectra, DFT-calculations and spectral assignments of silacyclohexane, JOURNAL OF MOLECULAR STRUCTURE, 1023, 189 - 196 (2012) doi
  • Vajeeston, P.; Ravindran, P.; Fichtner, M.; Fjellvag, H., Influence of Crystal Structure of Bulk Phase on the Stability of Nanoscale Phases: Investigation on MgH2 Derived Nanostructures, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 18965 - 18972 (2012) doi
  • Samdal, Svein; Mollendal, Harald; Guillemin, Jean-Claude, Microwave Spectra and Barriers to Internal Rotation of Z- and E-1-Propenyl Isocyanide, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 8833 - 8839 (2012) doi
  • Harmsen, R. A. G.; Sivertsen, A.; Michetti, D.; Brandsdal, B. O.; Sydnes, L. K.; Haug, B. E., Synthesis and docking of 4-triazolyl substituted piperidine derivatives as novel renin inhibitors, JOURNAL OF PEPTIDE SCIENCE, 18, S125 - S125 (2012)
  • Leiros, Hanna-Kirsti S.; Borra, Pardha S.; Brandsdal, Bjorn Olav; Edvardsen, Kine Susann Waade; Spencer, James; Walsh, Timothy R.; Samuelsen, Orjan, Crystal Structure of the Mobile Metallo-beta-Lactamase AIM-1 from Pseudomonas aeruginosa: Insights into Antibiotic Binding and the Role of Gln157, ANTIMICROBIAL AGENTS AND CHEMOTHERAPY, 56, 4341 - 4353 (2012) doi
  • Tang, Yizhen; Nielsen, Claus Jorgen, A systematic theoretical study of imines formation from the atmospheric reactions of RnNH2-n with O-2 and NO2 (R = CH3 and CH3CH2; n=1 and 2), ATMOSPHERIC ENVIRONMENT, 55, 185 - 189 (2012) doi
  • Karstad, Rasmus; Isaksen, Geir; Wynendaele, Evelien; Guttormsen, Yngve; De Spiegeleer, Bart; Brandsdal, Bjorn-Olav; Svendsen, John Sigurd; Svenson, Johan, Targeting the S1 and S3 Subsite of Trypsin with Unnatural Cationic Amino Acids Generates Antimicrobial Peptides with Potential for Oral Administration, JOURNAL OF MEDICINAL CHEMISTRY, 55, 6294 - 6305 (2012) doi
  • Lange, Kai K.; Tellgren, E. I.; Hoffmann, M. R.; Helgaker, T., A Paramagnetic Bonding Mechanism for Diatomics in Strong Magnetic Fields, SCIENCE, 337, 327 - 331 (2012) doi
  • Tecmer, Pawel; Bast, Radovan; Ruud, Kenneth; Visscher, Lucas, Charge-Transfer Excitations in Uranyl Tetrachloride ([UO2Cl4](2-)): How Reliable are Electronic Spectra from Relativistic Time-Dependent Density Functional Theory?, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 7397 - 7404 (2012) doi
  • Wodynski, Artur; Repisky, Michal; Pecul, Magdalena, A comparison of two-component and four-component approaches for calculations of spin-spin coupling constants and NMR shielding constants of transition metal cyanides, JOURNAL OF CHEMICAL PHYSICS, 137, - (2012) doi
  • Diaz, Carlos; Lin, Na; Toro, Carlos; Passier, Remy; Rizzo, Antonio; Hernandez, Florencio E., The Effect of the pi-Electron Delocalization Curvature on the Two-Photon Circular Dichroism of Molecules with Axial Chirality, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 1808 - 1813 (2012) doi
  • Coudert, L. H.; Margules, L.; Huet, T. R.; Motiyenko, R. A.; Mollendal, H.; Guillemin, J-C, The submillimeter-wave spectrum of the doubly deuterated species of methyl formate HCOOCD2H, ASTRONOMY & ASTROPHYSICS, 543, - (2012) doi
  • Aleksa, Valdemaras; Guirgis, Gamil A.; Horn, Anne; Klaeboe, Peter; Liberatore, Richard J.; Nielsen, Claus J., Vibrational spectra, conformations, quantum chemical calculations and spectral assignments of 1-chloro-1-silacyclohexane, VIBRATIONAL SPECTROSCOPY, 61, 167 - 175 (2012) doi
  • Qi, Jiayuan; Hua, Weijie; Gao, Bin, Theoretical study of two I-h-symmetry-breaking C-60 isomers and their chlorinated species in core-excited and ground states, CHEMICAL PHYSICS LETTERS, 539, 222 - 228 (2012) doi
  • Hua Weijie; Gao Bin; Luo Yi, First-Principles Simulation of Soft X-Ray Spectroscopy, PROGRESS IN CHEMISTRY, 24, 964 - 980 (2012)
  • Olejniczak, Malgorzata; Bast, Radovan; Saue, Trond; Pecul, Magdalena, A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis (vol 136, 014108, 2012), JOURNAL OF CHEMICAL PHYSICS, 136, - (2012) doi
  • Middendorf, Nils; Hoefener, Sebastian; Klopper, Wim; Helgaker, Trygve, Calculation of the two-electron Darwin term using explicitly correlated wave functions, CHEMICAL PHYSICS, 401, 146 - 151 (2012) doi
  • Przybytek, Michal; Jeziorski, Bogumil, Long-range asymptotic expansion of the diagonal Born-Oppenheimer correction, CHEMICAL PHYSICS, 401, 170 - 179 (2012) doi
  • Bostrom, Jonas; Pitonak, Michal; Aquilante, Francesco; Neogrady, Pavel; Pedersen, Thomas Bondo; Lindh, Roland, Coupled Cluster and Moller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 1921 - 1928 (2012) doi
  • Dodziuk, Helena; Demissie, Taye Beyene; Ruud, Kenneth; Szymanski, Slawomir; Jazwinski, Jaroslaw; Hopf, Henning, Structure and NMR spectra of cyclophanes with unsaturated bridges (cyclophenes), MAGNETIC RESONANCE IN CHEMISTRY, 50, 449 - 457 (2012) doi
  • Biebricher, Alexander; Havnes, Ove; Bast, Radovan, On the necessary complexity of modeling of the Polar Mesosphere Summer Echo Overshoot Effect, JOURNAL OF PLASMA PHYSICS, 78, 225 - 239 (2012) doi
  • Lin, Ying-Chan; Sundholm, Dage, Computational Studies of Nonstoichiometric Sodium Auride Clusters, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 5119 - 5128 (2012) doi
  • Ryding, Mauritz J.; Ruusuvuori, Kai; Andersson, Patrik U.; Zatula, Alexey S.; McGrath, Matthew J.; Kurten, Theo; Ortega, Ismael K.; Vehkamaki, Hanna; Uggerud, Einar, Structural Rearrangements and Magic Numbers in Reactions between Pyridine-Containing Water Clusters and Ammonia, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 4902 - 4908 (2012) doi
  • Kvaal, Simen, Ab initio quantum dynamics using coupled-cluster, JOURNAL OF CHEMICAL PHYSICS, 136, - (2012) doi
  • Klaeboe, Peter; Aleksa, Valdemaras; Nielsen, Claus J.; Horn, Anne; Guirgis, Gamil A.; Johnston, Michael D., Infrared and Raman spectra, conformations, ab initio calculations and spectral assignments of 1-fluoro-1-silacyclohexane, JOURNAL OF MOLECULAR STRUCTURE, 1015, 120 - 128 (2012) doi
  • Alemayehu, Abraham; Conradie, Marrigje M.; Ghosh, Abhik, Electronic absorption spectra of copper corroles: unexpected substituent effects in trans-meso-A(2)B-triarylcorrole complexes, JOURNAL OF PORPHYRINS AND PHTHALOCYANINES, 16, 695 - 704 (2012) doi
  • Kjaergaard, Thomas; Coriani, Sonia; Ruud, Kenneth, Ab initio calculation of magnetic circular dichroism, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2, 443 - 455 (2012) doi
  • Mollendal, Harald; Margules, Laurent; Motiyenko, Roman A.; Larsen, Niels Wessel; Guillemin, Jean-Claude, Rotational Spectrum and Conformational Composition of Cyanoacetaldehyde, a Compound of Potential Prebiotic and Astrochemical Interest, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 4047 - 4056 (2012) doi
  • Mollendal, Harald; Samdal, Svein; Bunkan, Arne Joakim C.; Guillemin, Jean-Claude, Synthesis and Microwave Spectrum of Vinyl Isoselenocyanate (H2C=CHNCSe), a Compound with a Quasi linear CNCSe Chain, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 4074 - 4081 (2012) doi
  • Rozenberg, Mark; Loewenschuss, Aharon; Nielsen, Claus J., H-Bonded Clusters in the Trimethylamine/Water System: A Matrix Isolation and Computational Study, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 4089 - 4096 (2012) doi
  • Alam, Md. Mehboob; Chattopadhyaya, Mausumi; Chakrabarti, Swapan; Ruud, Kenneth, High-Polarity Solvents Decreasing the Two-Photon Transition Probability of Through-Space Charge-Transfer Systems - A Surprising In Silico Observation, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 961 - 966 (2012) doi
  • Zimnicka, Magdalena; Sekiguchi, Osamu; Uggerud, Einar; Danikiewicz, Witold, Reactions of nitrophenide and halonitrophenide ions with acrylonitrile and alkyl acrylates in the gas phase: The case of [M-2](-) ion formation, INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 316, 76 - 83 (2012) doi
  • Fliegl, Heike; Sundholm, Dage, Aromatic Pathways of Porphins, Chlorins, and Bacteriochlorins, JOURNAL OF ORGANIC CHEMISTRY, 77, 3408 - 3414 (2012) doi
  • Zhao, Hailiang; Pierloot, Kristine; Langner, Ernie H. G.; Swarts, Jannie C.; Conradie, Jeanet; Ghosh, Abhik, Low-Energy States of Manganese-Oxo Corrole and Corrolazine: Multiconfiguration Reference ab Initio Calculations, INORGANIC CHEMISTRY, 51, 4002 - 4006 (2012) doi
  • Zimnicka, Magdalena; Wilenska, Beata; Sekiguchi, Osamu; Uggerud, Einar; Danikiewicz, Witold, Reactions of nitrophenide and halonitrophenide ions with acrylonitrile and alkyl acrylates in the gas phase: addition to the carbonyl group versus Michael addition, JOURNAL OF MASS SPECTROMETRY, 47, 425 - 438 (2012) doi
  • Erasmus, Johannes J. C.; Conradie, Marrigje M.; Conradie, Jeanet, Kinetics and mechanism of the oxidative addition of methyl iodide to [Rh(CH3COCHCOCF3)(CO) (P(OCH2)(3)CCH3)]: an experimental and computational study, REACTION KINETICS MECHANISMS AND CATALYSIS, 105, 233 - 247 (2012) doi
  • Li, Xiaojun; Hopmann, Kathrin H.; Hudecova, Jana; Stensen, Wenche; Novotna, Jana; Urbanova, Marie; Svendsen, John-Sigurd; Bour, Petr; Ruud, Kenneth, Absolute Configuration of a Cyclic Dipeptide Reflected in Vibrational Optical Activity: Ab Initio and Experimental Investigation, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 2554 - 2563 (2012) doi
  • Yamamoto, Shigeki; Li, Xiaojun; Ruud, Kenneth; Bour, Petr, Transferability of Various Molecular Property Tensors in Vibrational Spectroscopy, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 977 - 985 (2012) doi
  • Reine, Simen; Helgaker, Trygve; Lindh, Roland, Multi-electron integrals, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2, 290 - 303 (2012) doi
  • Read, Matthew L.; Krapp, Andreas; Miranda, Pedro O.; Gundersen, Lise-Lotte, Synthesis of complex fused polycyclic heterocycles utilizing IMDAF reactions of allylamino- or allyloxy-furyl(hetero)arenes, TETRAHEDRON, 68, 1869 - 1885 (2012) doi
  • Mollendal, H.; Margules, L.; Belloche, A.; Motiyenko, R. A.; Konovalov, A.; Menten, K. M.; Guillemin, J. C., Rotational spectrum of a chiral amino acid precursor, 2-aminopropionitrile, and searches for it in Sagittarius B2(N), ASTRONOMY & ASTROPHYSICS, 538, - (2012) doi
  • Tercero, B.; Margules, L.; Carvajal, M.; Motiyenko, R. A.; Huet, T. R.; Alekseev, E. A.; Kleiner, I.; Guillemin, J. C.; Mollendal, H.; Cernicharo, J., Microwave and submillimeter spectroscopy and first ISM detection of O-18-methyl formate, ASTRONOMY & ASTROPHYSICS, 538, - (2012) doi
  • Erasmus, Johannes J. C.; Conradie, Jeanet, Oxidative addition of methyl iodide to [Rh(PhCOCHCOPh)(CO)(P(OCH2)(3)CCH3)]: an experimental and computational study, CENTRAL EUROPEAN JOURNAL OF CHEMISTRY, 10, 256 - 266 (2012) doi
  • Mollendal, Harald; Samdal, Svein; Guillemin, Jean-Claude, Microwave Spectrum and Conformational Composition of 3-Fluoropropionitrile (FCH2CH2CN), JOURNAL OF PHYSICAL CHEMISTRY A, 116, 1015 - 1022 (2012) doi
  • Borgoo, Alex; Teale, Andrew M.; Tozer, David J., Effective homogeneity of the exchange-correlation and non-interacting kinetic energy functionals under density scaling, JOURNAL OF CHEMICAL PHYSICS, 136, - (2012) doi
  • Hopmann, Kathrin H.; Sebestik, Jaroslav; Novotna, Jana; Stensen, Wenche; Urbanova, Marie; Svenson, Johan; Svendsen, John Sigurd; Bour, Petr; Ruud, Kenneth, Determining the Absolute Configuration of Two Marine Compounds Using Vibrational Chiroptical Spectroscopy, JOURNAL OF ORGANIC CHEMISTRY, 77, 858 - 869 (2012) doi
  • Stepanek, Petr; Andrushchenko, Valery; Ruud, Kenneth; Bour, Petr, Porphyrin Protonation Studied by Magnetic Circular Dichroism, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 778 - 783 (2012) doi
  • Hudecova, Jana; Hopmann, Kathrin H.; Bour, Petr, Correction of Vibrational Broadening in Molecular Dynamics Clusters with the Normal Mode Optimization Method, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 336 - 342 (2012) doi
  • Olejniczak, Malgorzata; Bast, Radovan; Saue, Trond; Pecul, Magdalena, A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis, JOURNAL OF CHEMICAL PHYSICS, 136, - (2012) doi
  • Teale, A. M.; Coriani, S.; Helgaker, T., Range-dependent Adiabatic Connections, INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009 (ICCMSE 2009), 1504, 92 - 99 (2012) doi
  • Ruud, Kenneth; Bast, Radovan; Gao, Bin; Thorvaldsen, Andreas J.; Ekstrom, Ulf; Visscher, Lucas, A General Toolbox for the Calculation of Higher-Order Molecular Properties Using SCF Wave Functions at the One-, Two- and Four-Component Levels of Theory, INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009 (ICCMSE 2009), 1504, 639 - 642 (2012) doi
  • Li, Xiao-Jun; Ren, Hong-Jiang; Yang, Li-Ming, An Investigation of Electronic Structure and Aromaticity in Medium-Sized Nanoclusters of Gold-Doped Germanium, JOURNAL OF NANOMATERIALS, , - (2012) doi
  • Vajeeston, P.; Ravindran, P.; Fjellvag, H., Prediction of structural, lattice dynamical, and mechanical properties of CaB2, RSC ADVANCES, 2, 11687 - 11694 (2012) doi
  • Hanssen, Kine O.; Schuler, Bruno; Williams, Antony J.; Demissie, Taye B.; Hansen, Espen; Andersen, Jeanette H.; Svenson, Johan; Blinov, Kirill; Repisky, Michal; Mohn, Fabian; Meyer, Gerhard; Svendsen, John-Sigurd; Ruud, Kenneth; Elyashberg, Mikhail; Gross, Leo; Jaspars, Marcel; Isaksson, Johan, A Combined Atomic Force Microscopy and Computational Approach for the Structural Elucidation of Breitfussin A and B: Highly Modified Halogenated Dipeptides from Thuiaria breitfussi, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 51, 12238 - 12241 (2012) doi
  • Tang, Yizhen; Hanrath, Michael; Nielsen, Claus Jorgen, Do primary nitrosamines form and exist in the gas phase? A computational study of CH3NHNO and (CH3)(2)NNO, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 16365 - 16370 (2012) doi
  • Mohammed, Abdelsalam; Agren, Hans; Ringholm, Magnus; Thorvaldsen, Andreas J.; Ruud, Kenneth, Hyper Raman spectra calculated in a time-dependent Hartree-Fock method, MOLECULAR PHYSICS, 110, 2315 - 2320 (2012) doi
  • Thomas, Kolle E.; Beavers, Christine M.; Ghosh, Abhik, Molecular structure of a gold beta-octakis(trifluoromethyl)-meso-triarylcorrole: an 85 degrees difference in saddling dihedral relative to copper, MOLECULAR PHYSICS, 110, 2439 - 2444 (2012) doi
  • Steindal, Arnfinn Hykkerud; Olsen, Jogvan Magnus Haugaard; Frediani, Luca; Kongsted, Jacob; Ruud, Kenneth, Parallelization of the polarizable embedding scheme for higher-order response functions, MOLECULAR PHYSICS, 110, 2579 - 2586 (2012) doi
  • Helgaker, Trygve; Jaszunski, Michal; Garbacz, Piotr; Jackowski, Karol, The NMR indirect nuclear spin-spin coupling constant of the HD molecule, MOLECULAR PHYSICS, 110, 2611 - 2617 (2012) doi
  • Kristensen, Kasper; Hoyvik, Ida-Marie; Jansik, Branislav; Jorgensen, Poul; Kjrgaard, Thomas; Reine, Simen; Jakowski, Jacek, MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 15706 - 15714 (2012) doi
  • Onishi, Taku, Quantum Chemistry in Functional Inorganic Materials, ADVANCES IN QUANTUM CHEMISTRY, VOL 64, 64, 31 - 81 (2012) doi
  • Yang, Li-Ming; Ravindran, Ponniah; Vajeeston, Ponniah; Tilset, Mats, Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993, JOURNAL OF MATERIALS CHEMISTRY, 22, 16324 - 16335 (2012) doi
  • Zatula, Alexey Sergeevich; Ryding, Mauritz Johan; Uggerud, Einar, Concerted proton migration along short hydrogen bonded water bridges in bipyridine-water clusters, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 13907 - 13909 (2012) doi
  • Nielsen, Claus J.; Herrmann, Hartmut; Weller, Christian, Atmospheric chemistry and environmental impact of the use of amines in carbon capture and storage (CCS), CHEMICAL SOCIETY REVIEWS, 41, 6684 - 6704 (2012) doi
  • Dossmann (Soldi-Lose), Heloise; Afonso, Carlos; Lesage, Denis; Tabet, Jean-Claude; Uggerud, Einar, Formation and Characterization of Gaseous Adducts of Carbon Dioxide to Magnesium, (CO2)MgX- (X=OH, Cl, Br), ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 51, 6938 - 6941 (2012) doi
  • Ryding, Mauritz Johan; Andersson, Patrik Urban; Zatula, Alexey S.; Uggerud, Einar, Proton mobility in water clusters, EUROPEAN JOURNAL OF MASS SPECTROMETRY, 18, 215 - 222 (2012) doi
  • Hua, Weijie; Ai, Yue-Jie; Gao, Bin; Li, Hongbao; Agren, Hans; Luo, Yi, X-ray spectroscopy of blocked alanine in water solution from supermolecular and supermolecular-continuum solvation models: a first-principles study, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 9666 - 9675 (2012) doi
  • Tellgren, Erik I.; Reine, Simen S.; Helgaker, Trygve, Analytical GIAO and hybrid-basis integral derivatives: application to geometry optimization of molecules in strong magnetic fields, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 9492 - 9499 (2012) doi
  • Onishi, Taku; Helgaker, Trygve, A Theoretical Study on Hydrogen Transport Mechanism in SrTio(3) Perovskite, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 112, 201 - 207 (2012) doi
  • Ryding, M. J.; Jonsson, A. M.; Zatula, A. S.; Andersson, P. U.; Uggerud, E., Reactions of H+(pyridine)(m)(H2O)(n) and H+(NH3)(1)(pyridine)(m)(H2O)(n) with NH3: experiments and kinetic modelling, ATMOSPHERIC CHEMISTRY AND PHYSICS, 12, 2809 - 2822 (2012) doi
  • Helgaker, Trygve; Coriani, Sonia; Jorgensen, Poul; Kristensen, Kasper; Olsen, Jeppe; Ruud, Kenneth, Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations, CHEMICAL REVIEWS, 112, 543 - 631 (2012) doi
  • Yang, Li-Ming; Ravindran, Ponniah; Vajeeston, Ponniah; Tilset, Mats, Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): electronic structure, structural stability, chemical bonding, and optical properties, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 4713 - 4723 (2012) doi
  • Steindal, Arnfinn Hykkerud; Olsen, Jogvan Magnus Haugaard; Ruud, Kenneth; Frediani, Luca; Kongsted, Jacob, A combined quantum mechanics/molecular mechanics study of the one- and two-photon absorption in the green fluorescent protein, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 5440 - 5451 (2012) doi
  • Lin, Na; Solheim, Harald; Ruud, Kenneth; Nooijen, Marcel; Santoro, Fabrizio; Zhao, Xian; Kwit, Marcin; Skowronek, Pawel, Vibrationally resolved circular dichroism spectra of a molecule with isotopically engendered chirality, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 3669 - 3680 (2012) doi
  • Yang, Li-Ming; Ravindran, Ponniah; Vajeeston, Ponniah; Tilset, Mats, Ab initio investigations on the crystal structure, formation enthalpy, electronic structure, chemical bonding, and optical properties of experimentally synthesized isoreticular metal-organic framework-10 and its analogues: M-IRMOF-10 (M = Zn, Cd, Be, Mg, Ca, Sr and Ba), RSC ADVANCES, 2, 1618 - 1631 (2012) doi
  • Friese, Daniel H.; Haettig, Christof; Ruud, Kenneth, Calculation of two-photon absorption strengths with the approximate coupled cluster singles and doubles model CC2 using the resolution-of-identity approximation, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 1175 - 1184 (2012) doi
  • Patra, Ashis K.; Dube, Koustubh S.; Sanders, Brian C.; Papaefthymiou, Georgia C.; Conradie, Jeanet; Ghosh, Abhik; Harrop, Todd C., A thermally stable {FeNO}(8) complex: properties and biological reactivity of reduced MNO systems, CHEMICAL SCIENCE, 3, 364 - 369 (2012) doi

2011

  • Simakov, Anton; Sekiguchi, Osamu; Bunkan, Arne Joakim C.; Uggerud, Einar, Energetics and Mechanisms for the Unimolecular Dissociation of Protonated Trioses and Relationship to Proton-Mediated Formaldehyde Polymerization to Carbohydrates in Interstellar Environments, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 20816 - 20822 (2011) doi
  • Arapiraca, A. F. C.; Jonsson, Dan; Mohallem, J. R., Vibrationally averaged post Born-Oppenheimer isotopic dipole moment calculations approaching spectroscopic accuracy, JOURNAL OF CHEMICAL PHYSICS, 135, - (2011) doi
  • Rosenberg, Marianne L.; Krapp, Andreas; Tilset, Mats, On the Mechanism of Cyclopropanation Reactions Catalyzed by a Rhodium(I) Catalyst Bearing a Chelating Imine-Functionalized NHC Ligand: A Computational Study, ORGANOMETALLICS, 30, 6562 - 6571 (2011) doi
  • Profant, Vaclav; Baumruk, Vladimir; Li, Xiaojun; Safarik, Martin; Bour, Petr, Tracking of the Polyproline Folding by Density Functional Computations and Raman Optical Activity Spectra, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 15079 - 15089 (2011) doi
  • Rybkin, V. V.; Tverdova, N. V.; Girichev, G. V.; Shlykov, S. A.; Kuzmina, N. P.; Zaitseva, I. G., Composition of overheated vapors and molecular structure of monomeric tris-hexafluoroacetylacetonates of lanthanum, neodymium and samarium, JOURNAL OF MOLECULAR STRUCTURE, 1006, 173 - 179 (2011) doi
  • Lin, Na; Luo, Yi; Ruud, Kenneth; Zhao, Xian; Santoro, Fabrizio; Rizzo, Antonio, Differences in Two-Photon and One-Photon Absorption Profiles Induced by Vibronic Coupling: The Case of Dioxaborine Heterocyclic Dye, CHEMPHYSCHEM, 12, 3392 - 3403 (2011) doi
  • Crawford, T. Daniel; Ruud, Kenneth, Coupled-Cluster Calculations of Vibrational Raman Optical Activity Spectra, CHEMPHYSCHEM, 12, 3442 - 3448 (2011) doi
  • Mollendal, Harald; Samdal, Svein; Guillemin, Jean-Claude, Microwave Spectrum and Conformational Composition of 2-Chloroethylisocyanide, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 13474 - 13481 (2011) doi
  • Stromsheim, Marie D.; Kumar, Naveen; Coriani, Sonia; Sagvolden, Espen; Teale, Andrew M.; Helgaker, Trygve, Dispersion interactions in density-functional theory: An adiabatic-connection analysis, JOURNAL OF CHEMICAL PHYSICS, 135, - (2011) doi
  • Orlando, Roberto; Bast, Radovan; Ruud, Kenneth; Ekstrom, Ulf; Ferrabone, Matteo; Kirtman, Bernard; Dovesi, Roberto, The First and Second Static Electronic Hyperpolarizabilities of Zigzag Boron Nitride Nanotubes. An ab Initio Approach through the Coupled Perturbed Kohn-Sham Scheme, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 12631 - 12637 (2011) doi
  • Johansen, Inge; Norheim, Hans-Kristian; Larsen, Simon; Alemayehu, Abraham B.; Conradie, Jeanet; Ghosh, Abhik, Substituent effects on metallocorrole spectra: insights from chromium-oxo and molybdenum-oxo triarylcorroles, JOURNAL OF PORPHYRINS AND PHTHALOCYANINES, 15, 1335 - 1344 (2011) doi
  • Salo, Kent; Westerlund, Jonathan; Andersson, Patrik U.; Nielsen, Claus; D'Anna, Barbara; Hallquist, Mattias, Thermal Characterization of Aminium Nitrate Nanoparticles, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 11671 - 11677 (2011) doi
  • Shcherbin, Dmitry; Thorvaldsen, Andreas J.; Jonsson, Dan; Ruud, Kenneth, Gauge-origin independent calculations of Jones birefringence, JOURNAL OF CHEMICAL PHYSICS, 135, - (2011) doi
  • Pikulska, Anna; Kauch, Malgorzata; Pecul, Magdalena, Theoretical Prediction of the Spin-Spin Coupling Constants between an Axis and Macrocycle of a Rotaxane, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 10795 - 10800 (2011) doi
  • Takagi, Nozomi; Krapp, Andreas; Frenking, Gernot, Bonding Situation in "Early-Late" Transition Metal Complexes Cl3M-M '(PCl3)(4) (M = Ti, Zr, Hf; M ' = Co, Rh, Ir) - Theoretical Study for a Ligand Fine Tuning of M-M ' Bonds, ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 637, 1728 - 1735 (2011) doi
  • Sandala, Gregory M.; Hopmann, Kathrin H.; Ghosh, Abhik; Noodleman, Louis, Calibration of DFT Functionals for the Prediction of Fe-57 Mossbauer Spectral Parameters in Iron-Nitrosyl and Iron-Sulfur Complexes: Accurate Geometries Prove Essential, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 3232 - 3247 (2011) doi
  • Rinkevicius, Zilvinas; Murugan, N. Arul; Kongsted, Jacob; Frecus, Bogdan; Steindal, Arnfinn Hykkerud; Agren, Hans, Density Functional Restricted-Unrestricted/Molecular Mechanics Theory for Hyperfine Coupling Constants of Molecules in Solution, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 3261 - 3271 (2011) doi
  • Pan, Ya-Ru; Tang, Yi-Zhen; Sun, Jing-Yu; Sun, Hao; Wang, Rong-Shun, The DFT Study on Mechanisms for NCO With C2H5 Reaction, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 111, 2922 - 2930 (2011) doi
  • Dodziuk, Helena; Szymanski, Slawomir; Jazwinski, Jaroslaw; Ostrowski, Maciej; Demissie, Taye Beyene; Ruud, Kenneth; Kus, Piotr; Hopf, Henning; Lin, Shaw-Tao, Structure and NMR Spectra of Some [2.2]Paracyclophanes. The Dilemma of [2.2]Paracyclophane Symmetry, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 10638 - 10649 (2011) doi
  • Grabowski, Ireneusz; Teale, Andrew M.; Smiga, Szymon; Bartlett, Rodney J., Comparing ab initio density-functional and wave function theories: The impact of correlation on the electronic density and the role of the correlation potential, JOURNAL OF CHEMICAL PHYSICS, 135, - (2011) doi
  • Ramirez-Tagle, Rodrigo; Alvarado-Soto, Leonor; Arratia-Perez, Ramiro; Bast, Radovan; Alvarez-Thon, Luis, Probing the aromaticity of the [(HtAc)(3)(mu(2)-H)(6)], [(HtTh)(3)(mu(2)-H)(6)],(+), and [(HtPa)(3)(mu(2)-H)(6)] clusters, JOURNAL OF CHEMICAL PHYSICS, 135, - (2011) doi
  • Johnsen, Elin; Wilson, Steven Ray; Odsbu, Ingvild; Krapp, Andreas; Malerod, Helle; Skarstad, Kirsten; Lundanes, Elsa, Hydrophilic interaction chromatography of nucleoside triphosphates with temperature as a separation parameter, JOURNAL OF CHROMATOGRAPHY A, 1218, 5981 - 5986 (2011) doi
  • Antusek, Andrej; Jaszunski, Michal; Olejniczak, Malgorzata, Ab initio study of NMR shielding constants and spin-rotation constants in N, P and As diatomic molecules, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 970, 54 - 60 (2011) doi
  • Samdal, Svein; Mollendal, Harald; Guillemin, Jean-Claude, Microwave Spectrum and Conformational Composition of 2-Fluoroethylisocyanide, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 9192 - 9198 (2011) doi
  • Isaksson, Johan; Brandsdal, Bjorn O.; Engqvist, Magnus; Flaten, Goril Eide; Svendsen, John S. Mjoen; Stensen, Wenche, A Synthetic Antimicrobial Peptidomimetic (LTX 109): Stereochemical Impact on Membrane Disruption, JOURNAL OF MEDICINAL CHEMISTRY, 54, 5786 - 5795 (2011) doi
  • Conradie, Marrigje M.; Erasmus, Johannes J. C.; Conradie, Jeanet, Iodomethane oxidative addition to beta-diketonatobis(triphenylphosphite)rhodium(I) complexes: A synthetic, kinetic and computational study, POLYHEDRON, 30, 2345 - 2353 (2011) doi
  • Ghosh, Abhik, Ab initio wavefunctions in bioinorganic chemistry: More than a succes d'estime?, JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY, 16, 819 - 820 (2011) doi
  • Klaeboe, Peter; Horn, Anne; Nielsen, Claus J.; Guirgis, Gamil A., The infrared and Raman spectra, ab initio calculations and spectral assignments of cyclopropylmethyl dichlorosilane (c-C3H5)SiCl2CH3, VIBRATIONAL SPECTROSCOPY, 56, 136 - 145 (2011) doi
  • Kjaergaard, Thomas; Kristensen, Kasper; Kauczor, Joanna; Jorgensen, Poul; Coriani, Sonia; Thorvaldsen, Andreas J., Comparison of standard and damped response formulations of magnetic circular dichroism, JOURNAL OF CHEMICAL PHYSICS, 135, - (2011) doi
  • Mollendal, Harald; Samdal, Svein; Matrane, Abdellatif; Guillemin, Jean-Claude, Synthesis, Microwave Spectrum, and Dipole Moment of Allenylisocyanide (H2C=C=CHNC), a Compound of Potential Astrochemical Interest, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 7978 - 7983 (2011) doi
  • Samdal, Svein; Mollendal, Harald, Microwave Spectrum and Conformational Composition of 1-Vinylimidazole, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 7559 - 7565 (2011) doi
  • Venugopal, Ajay; Shaw, Anthony P.; Tornroos, Karl W.; Heyn, Richard H.; Tilset, Mats, Synthesis of a Coordinatively Labile Gold(III) Methyl Complex, ORGANOMETALLICS, 30, 3250 - 3253 (2011) doi
  • Klopper, Wim; Teale, Andrew M.; Coriani, Sonia; Pedersen, Thomas Bondo; Helgaker, Trygve, Spin flipping in ring-coupled-cluster-doubles theory, CHEMICAL PHYSICS LETTERS, 510, 147 - 153 (2011) doi
  • Rozenberg, Mark; Loewenschuss, Aharon; Nielsen, Claus J., Complexes of Molecular and Ionic Character in the Same Matrix Layer: Infrared Studies of the Sulfuric Acid/Ammonia System, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 5759 - 5766 (2011) doi
  • Hrobarik, Peter; Hrobarikova, Veronika; Meier, Florian; Repisky, Michal; Komorovsky, Stanislav; Kaupp, Martin, Relativistic Four-Component DFT Calculations of H-1 NMR Chemical Shifts in Transition-Metal Hydride Complexes: Unusual High-Field Shifts Beyond the Buckingham-Stephens Model, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 5654 - 5659 (2011) doi
  • Hopmann, Kathrin H.; Ghosh, Abhik, Mechanism of Cobalt-Porphyrin-Catalyzed Aziridination, ACS CATALYSIS, 1, 597 - 600 (2011) doi
  • Bast, Radovan; Ruud, Kenneth; Rizzo, Antonio; Helgaker, Trygve, Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals, THEORETICAL CHEMISTRY ACCOUNTS, 129, 685 - 699 (2011) doi
  • Fliegl, Heike; Lehtonen, Olli; Lin, Ying-Chan; Patzschke, Michael; Sundholm, Dage, Theoretical investigation of photoelectron spectra and magnetically induced current densities in ring-shaped transition-metal oxides, THEORETICAL CHEMISTRY ACCOUNTS, 129, 701 - 713 (2011) doi
  • Hrobarik, Peter; Repisky, Michal; Komorovsky, Stanislav; Hrobarikova, Veronika; Kaupp, Martin, Assessment of higher-order spin-orbit effects on electronic g-tensors of d (1) transition-metal complexes by relativistic two- and four-component methods, THEORETICAL CHEMISTRY ACCOUNTS, 129, 715 - 725 (2011) doi
  • Conradie, Jeanet; Ghosh, Abhik, Correlation between the FeNO Angle and d-p Mixing in {FeNO}(7) Complexes, INORGANIC CHEMISTRY, 50, 4223 - 4225 (2011) doi
  • Grobbelaar, Ebeth; Conradie, Jeanet; Venter, Johan A.; Purcell, Walter; Chiweshe, T. T., A kinetic investigation of the oxidative addition reactions of the dimeric Bu4N[Ir-2(mu-Dcbp)(CO)(2)(PCy3)(2)] complex with iodomethane, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 696, 1990 - 2002 (2011) doi
  • Hopmann, Kathrin Helen; Bayer, Annette, On the Mechanism of Iridium-Catalyzed Asymmetric Hydrogenation of Imines and Alkenes: A Theoretical Study, ORGANOMETALLICS, 30, 2483 - 2497 (2011) doi
  • Mollendal, Harald; Samdal, Svein; Guillemin, Jean-Claude, Microwave Spectrum, Conformational Composition, and Intramolecular Hydrogen Bonding of (2-Chloroethyl)amine (ClCH2CH2NH2), JOURNAL OF PHYSICAL CHEMISTRY A, 115, 4334 - 4341 (2011) doi
  • Lundvall, Fredrik; Wragg, David Stephen; Tilset, Mats, (5,5 '-Dimethyl-2,2 '-bipyridine)iodidotrimethylplatinum(IV), ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE, 67, M617 - U1037 (2011) doi
  • Hopmann, Kathrin H.; Cardey, Bruno; Gladwin, Mark T.; Kim-Shapiro, Daniel B.; Ghosh, Abhik, Hemoglobin as a Nitrite Anhydrase: Modeling Methemoglobin-Mediated N2O3 Formation, CHEMISTRY-A EUROPEAN JOURNAL, 17, 6348 - 6358 (2011) doi
  • Samdal, Svein; Mollendal, Harald; Hnyk, Drahomir; Holub, Josef, Microwave Spectra and Structures of 1,2-(ortho)- and 1,7-(meta)-Carborane, C2B10H12, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 3380 - 3385 (2011) doi
  • Rinkevicius, Zilvinas; Murugan, N. Arul; Kongsted, Jacob; Aidas, Kestutis; Steindal, Arnfinn Hykkerud; Agren, Hans, Density Functional Theory/Molecular Mechanics Approach for Electronic g-Tensors of Solvated Molecules, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 4350 - 4358 (2011) doi
  • Thomas, Kolle E.; Conradie, Jeanet; Hansen, Lars Kristian; Ghosh, Abhik, Corroles Cannot Ruffle, INORGANIC CHEMISTRY, 50, 3247 - 3251 (2011) doi
  • Ikeue, Takahisa; Handa, Makoto; Chamberlin, Adam; Ghosh, Abhik; Ongayi, Owendi; Vicente, M. Graca H.; Ikezaki, Akira; Nakamura, Mikio, Benzoannelation Stabilizes the d(xy)(1) State of Low-Spin Iron(III) Porphyrinates, INORGANIC CHEMISTRY, 50, 3567 - 3581 (2011) doi
  • Rosenberg, Marianne Lenes; Vlasana, Klara; Sen Gupta, Nalinava; Wragg, David; Tilset, Mats, Highly cis-Selective Rh(I)-Catalyzed Cyclopropanation Reactions, JOURNAL OF ORGANIC CHEMISTRY, 76, 2465 - 2470 (2011) doi
  • Hopmann, Kathrin H.; Ruud, Kenneth; Pecul, Magdalena; Kudelski, Andrzej; Dracinsky, Martin; Bour, Petr, Explicit versus Implicit Solvent Modeling of Raman Optical Activity Spectra, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 4128 - 4137 (2011) doi
  • Flaten, Goril Eide; Kottra, Gabor; Stensen, Wenche; Isaksen, Geir; Karstad, Rasmus; Svendsen, John S.; Daniel, Hannelore; Svenson, Johan, In Vitro Characterization of Human Peptide Transporter hPEPT1 Interactions and Passive Permeation Studies of Short Cationic Antimicrobial Peptides, JOURNAL OF MEDICINAL CHEMISTRY, 54, 2422 - 2432 (2011) doi
  • Chamberlin, Adam C.; Ikezaki, Akira; Nakamura, Mikio; Ghosh, Abhik, Iron Porphyrin Dications with Neutral Axial Ligands: DFT Calculations Delineate Similarities with Heme Protein Compound II Intermediates, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 3642 - 3647 (2011) doi
  • Alemayehu, Abraham; Conradie, Jeanet; Ghosh, Abhik, A First TDDFT Study of Metallocorrole Electronic Spectra: Copper meso-Triarylcorroles Exhibit Hyper Spectra, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, , 1857 - 1864 (2011) doi
  • Thomas, Kolle E.; Conradie, Jeanet; Hansen, Lars K.; Ghosh, Abhik, A Metallocorrole with Orthogonal Pyrrole Rings, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, , 1865 - 1870 (2011) doi
  • Steindal, Arnfinn Hykkerud; Ruud, Kenneth; Frediani, Luca; Aidas, Kestutis; Kongsted, Jacob, Excitation Energies in Solution: The Fully Polarizable QM/MM/PCM Method, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 3027 - 3037 (2011) doi
  • Chamberlin, Adam C.; Ghosh, Abhik; Ruud, Kenneth, Resonance-enhanced two-photon absorption, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 241, - (2011)
  • Iozzi, Maria Francesca; Helgaker, Trygve; Uggerud, Einar, Influence of External Force on Properties and Reactivity of Disulfide Bonds, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 2308 - 2315 (2011) doi
  • Gao, Bin; Thorvaldsen, Andreas J.; Ruud, Kenneth, GEN1INT: A Unified Procedure for the Evaluation of One-Electron Integrals Over Gaussian Basis Functions and Their Geometric Derivatives, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 111, 858 - 872 (2011) doi
  • Kornobis, Karina; Kumar, Neeraj; Wong, Bryan M.; Lodowski, Piotr; Jaworska, Maria; Andruniow, Tadeusz; Ruud, Kenneth; Kozlowski, Pawel M., Electronically Excited States of Vitamin B-12: Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated ab Initio Methods, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 1280 - 1292 (2011) doi
  • Lin, Na; Santoro, Fabrizio; Zhao, Xian; Toro, Carlos; De Boni, Leonardo; Hernandez, Florencio E.; Rizzo, Antonio, Computational Challenges in Simulating and Analyzing Experimental Linear and Nonlinear Circular Dichroism Spectra. R-(+)-1,1 '-Bis(2-naphthol) as a Prototype Case, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 811 - 824 (2011) doi
  • Vogiatzis, Konstantinos D.; Barnes, Ericka C.; Klopper, Wim, Interference-corrected explicitly-correlated second-order perturbation theory, CHEMICAL PHYSICS LETTERS, 503, 157 - 161 (2011) doi
  • Takagi, Nozomi; Krapp, Andreas; Frenking, Gernot, Bonding Analysis of Metal-Metal Multiple Bonds in R3M-M ' R-3 (M, M ' = Cr, Mo, W; R = Cl, NMe2), INORGANIC CHEMISTRY, 50, 819 - 826 (2011) doi
  • Solheim, Harald; Kornobis, Karina; Ruud, Kenneth; Kozlowski, Pawel M., Electronically Excited States of Vitamin B-12 and Methylcobalamin: Theoretical Analysis of Absorption, CD, and MCD Data, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 737 - 748 (2011) doi
  • Alemayehu, Abraham B.; Ghosh, Abhik, Gold corroles, JOURNAL OF PORPHYRINS AND PHTHALOCYANINES, 15, 106 - 110 (2011) doi
  • Malkin, Elena; Repisky, Michal; Komorovsky, Stanislav; Mach, Pavel; Malkina, Olga L.; Malkin, Vladimir G., Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure, JOURNAL OF CHEMICAL PHYSICS, 134, - (2011) doi
  • Pan, Yaru; Tang, Yizhen; Wang, Rongshun, DFT and ab initio theoretical study for the CF3S + CO reaction, JOURNAL OF FLUORINE CHEMISTRY, 132, 15 - 18 (2011) doi
  • Nielsen, Claus Jorgen; D'Anna, Barbara; Dye, Christian; Graus, Martin; Karl, Matthias; King, Stephanie; Maguto, Mihayo Musabila; Mueller, Markus; Schmidbauer, Norbert; Stenstrom, Yngve; Wisthaler, Armin; Pedersen, Steinar, Atmospheric chemistry of 2-aminoethanol (MEA)., 10TH INTERNATIONAL CONFERENCE ON GREENHOUSE GAS CONTROL TECHNOLOGIES, 4, 2245 - 2252 (2011) doi
  • Mutti, Francesco G.; Gullotti, Michele; Casella, Luigi; Santagostini, Laura; Pagliarin, Roberto; Andersson, K. Kristoffer; Iozzi, Maria Francesca; Zoppellaro, Giorgio, A new chiral, poly-imidazole N-8-ligand and the related di- and tri-copper(II) complexes: synthesis, theoretical modelling, spectroscopic properties, and biomimetic stereoselective oxidations, DALTON TRANSACTIONS, 40, 5436 - 5457 (2011) doi
  • Hnyk, Drahomir; Wann, Derek A.; Holub, Josef; Samdal, Svein; Rankin, David W. H., Why is the antipodal effect in closo-1-SB9H9 so large? A possible explanation based on the geometry from the concerted use of gas electron diffraction and computational methods, DALTON TRANSACTIONS, 40, 5734 - 5737 (2011) doi
  • Conradie, Marrigje M.; Conradie, Jeanet, Methyl iodide oxidative addition to [Rh(acac)(CO)(PPh3)]: an experimental and theoretical study of the stereochemistry of the products and the reaction mechanism, DALTON TRANSACTIONS, 40, 8226 - 8237 (2011) doi
  • Conradie, Marrigje M.; Conradie, Jeanet; Ghosh, Abhik, Capturing the spin state diversity of iron(III)-aryl porphyrins OLYP is better than TPSSh, JOURNAL OF INORGANIC BIOCHEMISTRY, 105, 84 - 91 (2011) doi
  • Aquilante, Francesco; Boman, Linus; Bostrom, Jonas; Koch, Henrik; Lindh, Roland; Sanchez de Meras, Alfredo; Pedersen, Thomas Bondo, CHOLESKY DECOMPOSITION TECHNIQUES IN ELECTRONIC STRUCTURE THEORY, LINEAR-SCALING TECHNIQUES IN COMPUTATIONAL CHEMISTRY AND PHYSICS: METHODS AND APPLICATIONS, 13, 301 - 343 (2011) doi
  • Rosenberg, Marianne Lenes; Langseth, Eirin; Krivokapic, Alexander; Sen Gupta, Nalinava; Tilset, Mats, Investigation of ligand steric effects on a highly cis-selective Rh(I) cyclopropanation catalyst, NEW JOURNAL OF CHEMISTRY, 35, 2306 - 2313 (2011) doi
  • Pecul, Magdalena; Ruud, Kenneth, The optical activity of beta,gamma-enones in ground and excited states using circular dichroism and circularly polarized luminescence, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 643 - 650 (2011) doi
  • Chen, Xing; Rinkevicius, Zilvinas; Cao, Zexing; Ruud, Kenneth; Agren, Hans, Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 696 - 707 (2011) doi
  • Bast, Radovan; Koers, Anton; Gomes, Andre Severo Pereira; Ilias, Miroslav; Visscher, Lucas; Schwerdtfeger, Peter; Saue, Trond, Analysis of parity violation in chiral molecules, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 864 - 876 (2011) doi
  • Ryding, Mauritz Johan; Zatula, Alexey S.; Andersson, Patrik Urban; Uggerud, Einar, Isotope exchange in reactions between D2O and size-selected ionic water clusters containing pyridine, H+(pyridine)(m)(H2O)(n), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 1356 - 1367 (2011) doi
  • Bast, Radovan; Ekstrom, Ulf; Gao, Bin; Helgaker, Trygve; Ruud, Kenneth; Thorvaldsen, Andreas J., The ab initio calculation of molecular electric, magnetic and geometric properties, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 2627 - 2651 (2011) doi
  • Coriani, Sonia; Thorvaldsen, Andreas J.; Kristensen, Kasper; Jorgensen, Poul, Variational response-function formulation of vibrational circular dichroism, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 4224 - 4229 (2011) doi
  • Yang, Li-Ming; Vajeeston, Ponniah; Ravindran, Ponniah; Fjellvag, Helmer; Tilset, Mats, Revisiting isoreticular MOFs of alkaline earth metals: a comprehensive study on phase stability, electronic structure, chemical bonding, and optical properties of A-IRMOF-1 (A = Be, Mg, Ca, Sr, Ba), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 10191 - 10203 (2011) doi
  • Zatula, Alexey S.; Andersson, Patrik Urban; Ryding, Mauritz Johan; Uggerud, Einar, Proton mobility and stability of water clusters containing the bisulfate anion, HSO4-(H2O)(n), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 13287 - 13294 (2011) doi
  • Sulzer, David; Olejniczak, Malgorzata; Bast, Radovan; Saue, Trond, 4-Component relativistic magnetically induced current density using London atomic orbitals, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 20682 - 20689 (2011) doi

2010

  • Kuhn, Annemarie; Conradie, Jeanet, Electrochemical and density functional theory study of bis(cyclopentadienyl) mono(beta-diketonato) titanium(IV) cationic complexes, ELECTROCHIMICA ACTA, 56, 257 - 264 (2010) doi
  • Onishi, Taku, The Effects of Counter Cation on Oxide Ion Conductivity: In the Case of Sr-Doped LaAlO3 Perovskite, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 110, 2912 - 2917 (2010) doi
  • Motiyenko, Roman A.; Margules, Laurent; Goubet, Manuel; Mollendal, Harald; Guillemin, Jean-Claude, High Resolution Millimeter-Wave Spectroscopy of Vinyltellurol, JOURNAL OF PHYSICAL CHEMISTRY A, 114, 12202 - 12207 (2010) doi
  • Gonzalez, Emmanuel; Brothers, Penelope J.; Ghosh, Abhik, Density Functional Theory Calculations on Ruthenium(IV) Bis(amido) Porphyrins: Search for a Broader Perspective of Heme Protein Compound II Intermediates, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 15380 - 15388 (2010) doi
  • Yang, Li-Ming; Vajeeston, Ponniah; Ravindran, Ponniah; Fjellvag, Helmer; Tilset, Mats, Theoretical Investigations on the Chemical Bonding, Electronic Structure, And Optical Properties of the Metal-Organic Framework MOF-5, INORGANIC CHEMISTRY, 49, 10283 - 10290 (2010) doi
  • Wilson, Steven Ray; Strand, Martin Frank; Krapp, Andreas; Rise, Frode; Herstad, Gunnar; Malterud, Karl Egil; Krauss, Stefan, Hedgehog antagonists cyclopamine and dihydroveratramine can be mistaken for each other in Veratrum album, JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS, 53, 497 - 502 (2010) doi
  • Darquie, Benoit; Stoeffler, Clara; Shelkovnikov, Alexander; Daussy, Christophe; Amy-Klein, Anne; Chardonnet, Christian; Zrig, Samia; Guy, Laure; Crassous, Jeanne; Soulard, Pascale; Asselin, Pierre; Huet, Therese R.; Schwerdtfeger, Peter; Bast, Radovan; Saue, Trond, Progress Toward the First Observation of Parity Violation in Chiral Molecules by High-Resolution Laser Spectroscopy, CHIRALITY, 22, 870 - 884 (2010) doi
  • Jiang, Jun; Sun, Lian; Gao, Bin; Wu, Ziyu; Lu, Wei; Yang, Jinlong; Luo, Yi, Structure dependent quantum confinement effect in hydrogen-terminated nanodiamond clusters, JOURNAL OF APPLIED PHYSICS, 108, - (2010) doi
  • Weijo, Ville; Mennucci, Benedetta; Frediani, Luca, Toward a General Formulation of Dispersion Effects for Solvation Continuum Models, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 3358 - 3364 (2010) doi
  • Teale, A. M.; Coriani, S.; Helgaker, T., Range-dependent adiabatic connections, JOURNAL OF CHEMICAL PHYSICS, 133, - (2010) doi
  • Hua, Weijie; Gao, Bin; Li, Shuhua; Agren, Hans; Luo, Yi, Refinement of DNA Structures through Near-Edge X-ray Absorption Fine Structure Analysis: Applications on Guanine and Cytosine Nucleobases, Nucleosides, and Nucleotides, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 13214 - 13222 (2010) doi
  • Hua, Weijie; Gao, Bin; Li, Shuhua; Agren, Hans; Luo, Yi, X-ray absorption spectra of graphene from first-principles simulations, PHYSICAL REVIEW B, 82, - (2010) doi
  • Mollendal, Harald; Konovalov, Alexey; Guillemin, Jean-Claude, Microwave Spectrum, and Conformational Composition of (Chloromethyl)phosphine (ClCH2PH2), JOURNAL OF PHYSICAL CHEMISTRY A, 114, 10612 - 10618 (2010) doi
  • Pecul, Magdalena; Deillon, Christine; Thorvaldsen, Andreas J.; Ruud, Kenneth, The aqueous Raman optical activity spectra of 4(R)-hydroxyproline: theory and experiment, JOURNAL OF RAMAN SPECTROSCOPY, 41, 1200 - 1210 (2010) doi
  • Klaeboe, Peter; Nielsen, Claus J.; Horn, Anne; Guirgis, Gamil A.; Witkowski, Witold, Vibrational spectra, conformational equilibrium, ab initio calculations and spectral assignments of ethylmethylgermane, VIBRATIONAL SPECTROSCOPY, 54, 56 - 64 (2010) doi
  • Wilson, Steven Ray; Strand, Martin Frank; Krapp, Andreas; Rise, Frode; Petersen, Dirk; Krauss, Stefan, Hedgehog antagonist cyclopamine isomerizes to less potent forms when acidified, JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS, 52, 707 - 713 (2010) doi
  • Andersson, Patrik U.; Ojekull, Jenny; Pettersson, Jan B. C.; Markovic, Nikola; Hellberg, Fredrik; Thomas, Richard D.; Ehlerding, Anneli; Osterdahl, Fabian; Zhaunerchyk, Vitali; Geppert, Wolf D.; af Ugglas, Magnus; Larsson, Mats; Uggerud, Einar; Danared, Hakan; Kallberg, Anders, Formation of Highly Rovibrationally Excited Ammonia from Dissociative Recombination of NH4+, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 1, 2519 - 2523 (2010) doi
  • Conradie, Marrigje M.; Conradie, Jeanet, A density functional theory study of the oxidative addition of methyl iodide to square planar [Rh(acac)(P(OPh)(3))(2)] complex and simplified model systems, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 695, 2126 - 2133 (2010) doi
  • Karstad, Rasmus; Isaksen, Geir; Brandsdal, Bjorn-Olav; Svendsen, John Sigurd; Svenson, Johan, Unnatural Amino Acid Side Chains as S1, S1 ', and S2 ' Probes Yield Cationic Antimicrobial Peptides with Stability toward Chymotryptic Degradation, JOURNAL OF MEDICINAL CHEMISTRY, 53, 5558 - 5566 (2010) doi
  • Ghosh, Manik Kumer; Tilset, Mats; Venugopal, Ajay; Heyn, Richard H.; Swang, Ole, Ping-Pong at Gold: Proton Jump Between Coordinated Phenyl and eta(1)-Benzene Ligands, A Computational Study, JOURNAL OF PHYSICAL CHEMISTRY A, 114, 8135 - 8141 (2010) doi
  • Hnyk, Drahomir; Samdal, Svein; Exner, Otto; Wann, Derek A.; Rankin, David W. H., Does 2-Methylacetophenone Comply with Steric Inhibition of Resonance? A Direct Experimental Proof of Its Nonplanar Conformation from a Joint Ab Initio/Electron Diffraction Analysis, JOURNAL OF ORGANIC CHEMISTRY, 75, 4939 - 4943 (2010) doi
  • Kyomuhendo, Peter; Myrnes, Bjornar; Brandsdal, Bjorn-Olav; Smalas, Arne O.; Nilsen, Inge W.; Helland, Ronny, Thermodynamics and structure of a salmon cold active goose-type lysozyme, COMPARATIVE BIOCHEMISTRY AND PHYSIOLOGY B-BIOCHEMISTRY & MOLECULAR BIOLOGY, 156, 254 - 263 (2010) doi
  • Lillerud, Karl Petter; Olsbye, Unni; Tilset, Mats, Designing Heterogeneous Catalysts by Incorporating Enzyme-Like Functionalities into MOFs, TOPICS IN CATALYSIS, 53, 859 - 868 (2010) doi
  • Reine, Simen; Krapp, Andreas; Iozzi, Maria Francesca; Bakken, Vebjorn; Helgaker, Trygve; Pawlowski, Filip; Salek, Pawel, An efficient density-functional-theory force evaluation for large molecular systems, JOURNAL OF CHEMICAL PHYSICS, 133, - (2010) doi
  • Klaeboe, Peter; Nielsen, Claus J.; Horn, Anne; Guirgis, Gamil A.; Wurrey, Charles J., Infrared and Raman spectra, conformations, ab initio calculations and spectral assignments of ethylmethyldichlorogermane, JOURNAL OF MOLECULAR STRUCTURE, 976, 105 - 114 (2010) doi
  • Hvelplund, Preben; Kurten, Theo; Stochkel, Kristian; Ryding, Mauritz Johan; Nielsen, Steen Brondsted; Uggerud, Einar, Stability and Structure of Protonated Clusters of Ammonia and Water, H+(NH3)(m) (H2O)(n), JOURNAL OF PHYSICAL CHEMISTRY A, 114, 7301 - 7310 (2010) doi
  • Peach, Michael J. G.; Kattirtzi, John A.; Teale, Andrew M.; Tozer, David J., Shielding Constants and Chemical Shifts in DFT: Influence of Optimized Effective Potential and Coulomb-Attenuation, JOURNAL OF PHYSICAL CHEMISTRY A, 114, 7179 - 7186 (2010) doi
  • Ryan, Susan M.; Nielsen, Claus J., Global Warming Potential of Inhaled Anesthetics: Application to Clinical Use, ANESTHESIA AND ANALGESIA, 111, 92 - 98 (2010) doi
  • Ekstrom, Ulf; Visscher, Lucas; Bast, Radovan; Thorvaldsen, Andreas J.; Ruud, Kenneth, Arbitrary-Order Density Functional Response Theory from Automatic Differentiation, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 1971 - 1980 (2010) doi
  • Conradie, Jeanet; Hopmann, Kathrin H.; Ghosh, Abhik, Understanding the Unusually Straight: A Search For MO Insights into Linear {FeNO}(7) Units, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 8517 - 8524 (2010) doi
  • Orlando, Roberto; Lacivita, Valentina; Bast, Radovan; Ruud, Kenneth, Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results, JOURNAL OF CHEMICAL PHYSICS, 132, - (2010) doi
  • Mollendal, Harald; Samdal, Svein; Guirgis, Gamil A.; Wurrey, Charles J., Microwave and Quantum Chemical Study of Allyldifluorosilane (H2C=CHCH2SiF2H), JOURNAL OF PHYSICAL CHEMISTRY A, 114, 6608 - 6612 (2010) doi
  • Murugan, N. Arul; Jha, Prakash Chandra; Rinkevicius, Z.; Ruud, Kenneth; Agren, Hans, Solvatochromic shift of phenol blue in water from a combined Car-Parrinello molecular dynamics hybrid quantum mechanics-molecular mechanics and ZINDO approach, JOURNAL OF CHEMICAL PHYSICS, 132, - (2010) doi
  • Hopmann, Kathrin H.; Stuurman, Nomampondomise F.; Muller, Alfred; Conradie, Jeanet, Substitution and Isomerization of Asymmetric beta-Diketonato Rhodium(I) Complexes: A Crystallographic and Computational Study, ORGANOMETALLICS, 29, 2446 - 2458 (2010) doi
  • Mereghetti, Paolo; Riccardi, Laura; Brandsdal, Bjorn Olav; Fantucci, Piercarlo; De Gioia, Luca; Papaleo, Elena, Near Native-State Conformational Landscape of Psychrophilic and Mesophilic Enzymes: Probing the Folding Funnel Model, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 7609 - 7619 (2010) doi
  • Samdal, Svein; Guillemin, Jean-Claude; Gundersen, Snefrid, Molecular Structure of Trichloroethenylgermane, CH2=CH-GeCl3, as Studied by Gas-Phase Electron Diffraction. Experimental Determination of the Barrier of Internal Rotation of the Trichlorogermyl Group Supplemented with Quantum Chemical Calculations on CH2=CH-MX3 (M = C, Si, Ge, Sn, and X = H, Cl), JOURNAL OF PHYSICAL CHEMISTRY A, 114, 6331 - 6335 (2010) doi
  • Capar, Can; Hansen, Lars-Kristian; Conradie, Jeanet; Ghosh, Abhik, beta-octabromo-meso-tris(pentafluorophenyl)corrole: reductive demetalation-based synthesis of a heretofore inaccessible, perhalogenated free-base corrole, JOURNAL OF PORPHYRINS AND PHTHALOCYANINES, 14, 509 - 512 (2010) doi
  • Hua, Weijie; Yamane, Hiroyuki; Gao, Bin; Jiang, Jun; Li, Shuhua; Kato, Hiroyuki S.; Kawai, Maki; Hatsui, Takaki; Luo, Yi; Kosugi, Nobuhiro; Agren, Hans, Systematic Study of Soft X-ray Spectra of Poly(Dg)center dot Poly(Dc) and Poly(Da)center dot Poly(Dt) DNA Duplexes, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 7016 - 7021 (2010) doi
  • Guillaume, Maxime; Ruud, Kenneth; Rizzo, Antonio; Monti, Susanna; Lin, Zijing; Xu, Xuee, Computational Study of the One- and Two-Photon Absorption and Circular Dichroism of (L)-Tryptophan, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 6500 - 6512 (2010) doi
  • Margules, L.; Huet, T. R.; Demaison, J.; Carvajal, M.; Kleiner, I.; Mollendal, H.; Tercero, B.; Marcelino, N.; Cernicharo, J., ROTATIONAL SPECTRUM AND TENTATIVE DETECTION OF DCOOCH3-METHYL FORMATE IN ORION, ASTROPHYSICAL JOURNAL, 714, 1120 - 1132 (2010) doi
  • Fernandez, Israel; Frenking, Gernot; Uggerud, Einar, Rate-Determining Factors in Nucleophilic Aromatic Substitution Reactions, JOURNAL OF ORGANIC CHEMISTRY, 75, 2971 - 2980 (2010) doi
  • Przybytek, M.; Cencek, W.; Komasa, J.; Lach, G.; Jeziorski, B.; Szalewicz, K., Relativistic and Quantum Electrodynamics Effects in the Helium Pair Potential, PHYSICAL REVIEW LETTERS, 104, - (2010) doi
  • Mullendal, Harald; Konoyalov, Alexey; Guillemin, Jean-Claude, Microwave Spectrum and Intramolecular Hydrogen Bonding of Propargyl Selenol (HC CCH2SeH), JOURNAL OF PHYSICAL CHEMISTRY A, 114, 5537 - 5543 (2010) doi
  • Mollendal, Harald; Konovalov, Alexey; Guillemin, Jean-Claude, Microwave spectrum and intramolecular hydrogen bonding of propargyl selenol (HC[triple bond]CCH2SeH)., The journal of physical chemistry. A, 114, 5537 - 43 (2010) doi
  • Weijo, Ville; Randrianarivony, Maharavo; Harbrecht, Helmut; Frediani, Luca, Wavelet Formulation of the Polarizable Continuum Model, JOURNAL OF COMPUTATIONAL CHEMISTRY, 31, 1469 - 1477 (2010) doi
  • Teale, A. M.; Coriani, S.; Helgaker, T., Accurate calculation and modeling of the adiabatic connection in density functional theory, JOURNAL OF CHEMICAL PHYSICS, 132, - (2010) doi
  • Leiros, Hanna-Kirsti S.; Brandsdal, Bjorn Olav; McSweeney, Sean M., Biophysical characterization and mutational analysis of the antibiotic resistance protein NimA from Deinococcus radiodurans, BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS, 1804, 967 - 976 (2010) doi
  • Coriani, Sonia; Kjaergaard, Thomas; Jorgensen, Poul; Ruud, Kenneth; Huh, Joonsuk; Berger, Robert, An Atomic-Orbital-Based Lagrangian Approach for Calculating Geometric Gradients of Linear Response Properties, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 1028 - 1047 (2010) doi
  • Pedersen, Hege Lynum; Ahmad, Rafi; Riise, Ellen Kristin; Leiros, Hanna-Kirsti Schroder; Hauglid, Stefan; Espelid, Sigrun; Brandsdal, Bjorn Olav; Leiros, Ingar; Willassen, Nils-Peder; Haugen, Peik, Experimental and computational characterization of the ferric uptake regulator from Aliivibrio salmonicida (Vibrio salmonicida), JOURNAL OF MICROBIOLOGY, 48, 174 - 183 (2010) doi
  • Tangen, Espen; Conradie, Jeanet; Franz, Katherine; Friedle, Simone; Telser, Joshua; Lippard, Stephen J.; Ghosh, Abhik, Electronic Structure of a Paramagnetic {MNO}(6) Complex: MnNO 5,5-Tropocoronand, INORGANIC CHEMISTRY, 49, 2701 - 2705 (2010) doi
  • Motiyenko, Roman A.; Margules, Laurent; Goubet, Manuel; Mollendal, Harald; Konovalov, Alexey; Guillemin, Jean-Claude, First High Resolution Spectroscopic Studies and Ab Initio Calculations of Ethanetellurol, JOURNAL OF PHYSICAL CHEMISTRY A, 114, 2794 - 2798 (2010) doi
  • Parmene, Jerome; Krivokapic, Alexander; Tilset, Mats, Synthesis, Characterization, and Protonation Reactions of Ar-BIAN and Ar-BICAT Diimine Platinum Diphenyl Complexes, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, , 1381 - 1394 (2010) doi
  • Patra, Ashis K.; Dube, Koustubh S.; Papaefthymiou, Georgia C.; Conradie, Jeanet; Ghosh, Abhik; Harrop, Todd C., Stable Eight-Coordinate Iron(III/II) Complexes, INORGANIC CHEMISTRY, 49, 2032 - 2034 (2010) doi
  • Bostroem, Jonas; Delcey, Mickael G.; Aquilante, Francesco; Serrano-Andres, Luis; Pedersen, Thomas Bondo; Lindh, Roland, Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 747 - 754 (2010) doi
  • Woywod, Clemens; Papp, Attila; Halasz, Gabor J.; Vibok, Agnes, Theoretical investigation of the electronic spectrum of pyrazine, THEORETICAL CHEMISTRY ACCOUNTS, 125, 521 - 533 (2010) doi
  • Mollendal, Harald; Konovalov, Alexey; Guillemin, Jean-Claude, Microwave and Quantum Chemical Study of Propargyl Thiocyanate (HC CCH2SC N), JOURNAL OF PHYSICAL CHEMISTRY A, 114, 2300 - 2305 (2010) doi
  • Sun, Jingyu; Tang, Yizhen; Jia, Xiujuan; Wang, Fang; Sun, Hao; Feng, Jingdong; Pan, Xiumei; Hao, Lizhu; Wang, Rongshun, Theoretical study for the reaction of CH3CN with O(P-3), JOURNAL OF CHEMICAL PHYSICS, 132, - (2010) doi
  • Mollendal, Harald; Konovalov, Alexey, Microwave Spectrum of 2-Aminooxazole, a Compound of Potential Prebiotic and Astrochemical Interest, JOURNAL OF PHYSICAL CHEMISTRY A, 114, 2151 - 2156 (2010) doi
  • Usseglio, Sandro; Thorshaug, Knut; Karlsson, Arne; Dahl, Ivar M.; Nielsen, Claus J.; Jens, Klaus-J.; Tangstad, Elisabeth, In Situ Infrared Emission Spectroscopy for Quantitative Gas-Phase Measurement Under High Temperature Reaction Conditions: An Analytical Method for Methane by Means of an Innovative Small-Volume Flowing Cell, APPLIED SPECTROSCOPY, 64, 141 - 148 (2010)
  • Mohammed, Abdelsalam; Agren, Hans; Thorvaldsen, Andreas J.; Ruud, Kenneth, Ab initio study of coherent anti-Stokes Raman scattering (CARS) of the 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) explosive, CHEMICAL PHYSICS LETTERS, 485, 320 - 325 (2010) doi
  • Ferrighi, Lara; Frediani, Luca; Ruud, Kenneth, Excited-state polarizabilities of solvated molecules using cubic response theory and the polarizable continuum model, JOURNAL OF CHEMICAL PHYSICS, 132, - (2010) doi
  • Fernandez, Israel; Frenking, Gernot; Uggerud, Einar, Comment on "The Interplay between Steric and Electronic Effects in S(N)2 Reactions" Response, CHEMISTRY-A EUROPEAN JOURNAL, 16, 5542 - 5543 (2010) doi
  • Hopmann, Kathrin H.; Noodleman, Louis; Ghosh, Abhik, Spin Coupling in Roussin's Red and Black Salts, CHEMISTRY-A EUROPEAN JOURNAL, 16, 10397 - 10408 (2010) doi
  • Albrett, Amelia M.; Boyd, Peter D. W.; Clark, George R.; Gonzalez, Emmanuel; Ghosh, Abhik; Brothers, Penelope J., Reductive coupling and protonation leading to diboron corroles with a B-H-B bridge, DALTON TRANSACTIONS, 39, 4032 - 4034 (2010) doi
  • Phillips, Leo; Cooper, Mervyn K.; Haaland, Arne; Samdal, Svein; Giricheva, Nina I.; Girichev, Georgiy V., The molecular structure, equilibrium conformation and barrier to internal rotation in decachloroferrocene, Fe(eta-C5Cl5)(2), determined by gas electron diffraction, DALTON TRANSACTIONS, 39, 4631 - 4635 (2010) doi
  • Fooladi, Erik; Krapp, Andreas; Sekiguchi, Osamu; Tilset, Mats; Uggerud, Einar, Mechanism for C-H bond activation in ethylene in the gas phase vs. in solution - vinylic or agostic? Revisiting the case of protonated Cp*Rh(C2H4)(2), DALTON TRANSACTIONS, 39, 6317 - 6326 (2010) doi
  • Conradie, Jeanet; Ghosh, Abhik, Electronic Structure of an Iron-Porphyrin-Nitrene Complex, INORGANIC CHEMISTRY, 49, 243 - 248 (2010) doi
  • Netland, Kjetil Andreas; Krivokapic, Alexander; Tilset, Mats, Pt(II) complexes with diimine and chelating 5-ring iminocarbene ligands: synthesis, characterization, and structural and spectroscopic trends, JOURNAL OF COORDINATION CHEMISTRY, 63, 2909 - 2927 (2010) doi
  • Kandiah, Mathivathani; Usseglio, Sandro; Svelle, Stian; Olsbye, Unni; Lillerud, Karl Petter; Tilset, Mats, Post-synthetic modification of the metal-organic framework compound UiO-66, JOURNAL OF MATERIALS CHEMISTRY, 20, 9848 - 9851 (2010) doi
  • Lutnaes, Ola B.; Helgaker, Trygve; Jaszunski, Michal, Spin-spin coupling constants and triplet instabilities in Kohn-Sham theory, MOLECULAR PHYSICS, 108, 2579 - 2590 (2010) doi
  • Rozenberg, Mark; Loewenschuss, Aharon; Nielsen, Claus Jorgen, Spectral shifts of matrix isolated species as criteria for acid-base interactions with solid Xe, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 4024 - 4031 (2010) doi
  • De Montigny, Frederic; Bast, Radovan; Gomes, Andre Severo Pereira; Pilet, Guillaume; Vanthuyne, Nicolas; Roussel, Christian; Guy, Laure; Schwerdtfeger, Peter; Saue, Trond; Crassous, Jeanne, Chiral oxorhenium(v) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 8792 - 8803 (2010) doi
  • Sun, Jingyu; Tang, Yizhen; Jia, Xiujuan; Wang, Fang; Sun, Hao; Zhang, Yunju; Tang, ShuWei; Wang, Fengdi; Chang, Yingfei; Lu, Yongji; Pan, Xiumei; Zhang, Jingping; Wang, Rongshun, Computational study of oxygen atom (P-3 and D-1) reactions with CF3CN, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 10846 - 10856 (2010) doi

2009

  • Mollendal, Harald; Konovalov, Alexey; Guillemin, Jean-Claude, Synthesis and Microwave Spectrum of (2-Chloroethyl)phosphine (ClCH2CH2PH2), JOURNAL OF PHYSICAL CHEMISTRY A, 113, 12904 - 12910 (2009) doi
  • Przybytek, Michal; Jeziorski, Bogumil; Szalewicz, Krzysztof, Infinite-Order Functional for Nonlinear Parameters Optimization in Explicitly Correlated Coupled Cluster Theory, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109, 2872 - 2884 (2009) doi
  • Piszczatowski, Konrad; Lach, Grzegorz; Przybytek, Michal; Komasa, Jacek; Pachucki, Krzysztof; Jeziorski, Bogumil, Theoretical Determination of the Dissociation Energy of Molecular Hydrogen, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 3039 - 3048 (2009) doi
  • Friedrich, Joachim; Coriani, Sonia; Helgaker, Trygve; Dolg, Michael, Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory, JOURNAL OF CHEMICAL PHYSICS, 131, - (2009) doi
  • Lutnaes, Ola B.; Teale, Andrew M.; Helgaker, Trygve; Tozer, David J.; Ruud, Kenneth; Gauss, Juergen, Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations, JOURNAL OF CHEMICAL PHYSICS, 131, - (2009) doi
  • Julinek, Ondrej; Setnicka, Vladimir; Miklasova, Natalia; Putala, Martin; Ruud, Kenneth; Urbanova, Marie, Determination of Molecular Structure of Bisphenylene Homologues of BINOL-Based Phosphoramidites by Chiroptical Methods, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 10717 - 10725 (2009) doi
  • Parmene, Jerome; Ivanovic-Burmazovic, Ivana; Tilset, Mats; van Eldik, Rudi, Combined Low Temperature Rapid Scan and H-1 NMR Mechanistic Study of the Protonation and Subsequent Benzene Elimination from a (Diimine)platinum(II) Diphenyl Complex Relevant to Arene C-H Activation, INORGANIC CHEMISTRY, 48, 9092 - 9103 (2009) doi
  • Hopmann, Kathrin H.; Ghosh, Abhik; Noodleman, Louis, Density Functional Theory Calculations on Mossbauer Parameters of Nonheme Iron Nitrosyls, INORGANIC CHEMISTRY, 48, 9155 - 9165 (2009) doi
  • Rizzo, Antonio; Shcherbin, Dmitry; Ruud, Kenneth, Jones and magnetoelectric birefringence of pure substances - A computational study, CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 87, 1352 - 1361 (2009) doi
  • Hansen, K.; Andersson, P. U.; Uggerud, E., Activation energies for evaporation from protonated and deprotonated water clusters from mass spectra, JOURNAL OF CHEMICAL PHYSICS, 131, - (2009) doi
  • Gao, Bin; Jiang, Jun; Luo, Yi, Simulation of electronic structure of nanomaterials by central insertion scheme, FRONTIERS OF PHYSICS IN CHINA, 4, 307 - 314 (2009) doi
  • Alemayehu, Abraham B.; Gonzalez, Emmanuel; Hansen, Lars Kristian; Ghosh, Abhik, Copper Corroles Are Inherently Saddled, INORGANIC CHEMISTRY, 48, 7794 - 7799 (2009) doi
  • Bast, Radovan; Jensen, Hans Jorgen A. A.; Saue, Trond, Relativistic Adiabatic Time-Dependent Density Functional Theory Using Hybrid Functionals and Noncollinear Spin Magnetization, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109, 2091 - 2112 (2009) doi
  • Fromager, Emmanuel; Real, Florent; Wahlin, Pernilla; Wahlgren, Ulf; Jensen, Hans Jorgen Aa., On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating f(0) actinide species, JOURNAL OF CHEMICAL PHYSICS, 131, - (2009) doi
  • Juzeniene, Asta; Setlow, Richard; Porojnicu, Alina; Steindal, Arnfinn Hykkerud; Moan, Johan, Development of different human skin colors: A review highlighting photobiological and photobiophysical aspects, JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY B-BIOLOGY, 96, 93 - 100 (2009) doi
  • Kjaergaard, Thomas; Jorgensen, Poul; Thorvaldsen, Andreas J.; Salek, Pawel; Coriani, Sonia, Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree-Fock and Kohn-Sham Response Theories, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 1997 - 2020 (2009) doi
  • Demaison, Jean; Mollendal, Harald; Guillemin, Jean-Claude, Equilibrium CAs and CSb bond lengths, JOURNAL OF MOLECULAR STRUCTURE, 930, 21 - 25 (2009) doi
  • Hopmann, Kathrin H.; Conradie, Jeanet; Ghosh, Abhik, Broken-Symmetry DFT Spin Densities of Iron Nitrosyls, Including Roussin's Red and Black Salts: Striking Differences between Pure and Hybrid Functionals, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 10540 - 10547 (2009) doi
  • Konovalov, Alexey; Mollendal, Harald; Guillemin, Jean-Claude, Microwave Spectrum, Structure, Barrier to Internal Rotation, and Dipole Moment of the Aziridine-Borane Complex (C2H5N-BH3), JOURNAL OF PHYSICAL CHEMISTRY A, 113, 8337 - 8342 (2009) doi
  • Gao, Bin; Wu, ZiYu; Agren, Hans; Luo, Yi, Chirality and diameter dependent x-ray absorption of single walled carbon nanotubes, JOURNAL OF CHEMICAL PHYSICS, 131, - (2009) doi
  • Coriani, Sonia; Forzato, Cristina; Furlan, Giada; Nitti, Patrizia; Pitacco, Giuliana; Ringholm, Magnus; Ruud, Kenneth, Synthesis, characterization and assignment of the absolute configuration of 4,4-dimethyl-5-oxo-tetrahydrofuran-3-carboxylic acid and its esters: a combined experimental and theoretical investigation, TETRAHEDRON-ASYMMETRY, 20, 1459 - 1467 (2009) doi
  • Hopmann, Kathrin Helen; Conradie, Jeanet, Density Functional Theory Study of Substitution at the Square-Planar Acetylacetonato-dicarbonyl-rhodium(I) Complex, ORGANOMETALLICS, 28, 3710 - 3715 (2009) doi
  • Thomassen, H.; Gundersen, S.; Samdal, S., The molecular structures, conformations and force fields of bis(chloroimino)butanedinitrile as studied by gas-phase electron diffraction and quantum chemical calculations, JOURNAL OF MOLECULAR STRUCTURE, 928, 182 - 188 (2009) doi
  • Mollendal, Harald; Konovalov, Alexey; Guillemin, Jean-Claude, Microwave Spectrum and Intramolecular Hydrogen Bonding of 2-Propene-1-selenol (H2C=CHCH2SeH), JOURNAL OF PHYSICAL CHEMISTRY A, 113, 6342 - 6347 (2009) doi
  • Carvajal, M.; Margules, L.; Tercero, B.; Demyk, K.; Kleiner, I.; Guillemin, J. C.; Lattanzi, V.; Walters, A.; Demaison, J.; Wlodarczak, G.; Huet, T. R.; Mollendal, H.; Ilyushin, V. V.; Cernicharo, J., Rotational spectrum of C-13(2)-methyl formate ((HCOOCH3)-C-13) and detection of the two C-13-methyl formate in Orion, ASTRONOMY & ASTROPHYSICS, 500, 1109 - 1118 (2009) doi
  • Mollendal, Harald; Khater, Brahim; Guillemin, Jean-Claude, Synthesis, Microwave Spectrum, and Conformational Equilibrium of Propa-1,2-dienethiol (H2C=C=CHSH), JOURNAL OF PHYSICAL CHEMISTRY A, 113, 5906 - 5911 (2009) doi
  • Chakrabarti, Swapan; Ruud, Kenneth, Intermolecular Interaction-Controlled Tuning of the Two-Photon Absorption of Fullerene Bound in a Buckycatcher, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 5485 - 5488 (2009) doi
  • Dodziuk, Helena; Ostrowski, Maciej; Ruud, Kenneth; Jazwinski, Jaroslaw; Hopf, Henning; Kozminski, Wiktor, Spatial structure and NMR spectra of strained [2.2.2]cyclophanes, MAGNETIC RESONANCE IN CHEMISTRY, 47, 407 - 414 (2009) doi
  • Chakrabarti, Swapan; Ruud, Kenneth, Large two-photon absorption cross section: molecular tweezer as a new promising class of compounds for nonlinear optics, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 2592 - 2596 (2009) doi
  • Nilsson, Elna J. K.; Bache-Andreassen, Lihn; Johnson, Matthew S.; Nielsen, Claus J., Relative Tropospheric Photolysis Rates of Acetaldehyde and Formaldehyde Isotopologues Measured at the European Photoreactor Facility, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 3498 - 3504 (2009) doi
  • Guillaume, Maxime; Champagne, Benoit; Begue, Didier; Pouchan, Claude, Electrostatic interaction schemes for evaluating the polarizability of silicon clusters, JOURNAL OF CHEMICAL PHYSICS, 130, - (2009) doi
  • Blanco, Fernando; Alkorta, Ibon; Solimannejad, Mohammad; Elguero, Jose, Theoretical Study of the 1:1 Complexes between Carbon Monoxide and Hypohalous Acids, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 3237 - 3244 (2009) doi
  • Jansik, Branislav; Host, Stinne; Johansson, Mikael P.; Olsen, Jeppe; Jorgensen, Poul; Helgaker, Trygve, Robust and Reliable Multilevel Minimization of the Kohn-Sham Energy, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 1027 - 1032 (2009) doi
  • Margules, L.; Coudert, L. H.; Mollendal, H.; Guillemin, J. -C.; Huet, T. R.; Janeckova, R., The microwave spectrum of the mono deuterated species of methyl formate HCOOCH2D, JOURNAL OF MOLECULAR SPECTROSCOPY, 254, 55 - 68 (2009) doi
  • Uggerud, Einar, Steric and electronic effects in S(N)2 reactions, PURE AND APPLIED CHEMISTRY, 81, 709 - 717 (2009) doi
  • Mollendal, Harald; Mokso, Raimund; Guillemin, Jean-Claude, Microwave and Quantum Chemical Study of Propargyl Selenocyanate (HC CCH2SeC N), JOURNAL OF PHYSICAL CHEMISTRY A, 113, 2821 - 2825 (2009) doi
  • Strand, Tor G.; Gundersen, Snefrid; Priebe, Hanno; Samdal, Svein; Seip, Ragnhild, Molecular structures, conformations, force fields and large amplitude motion of cis-3-chloro-2-propen-1-ol as studied by quantum chemical calculations and gas electron diffraction augmented with quantum chemical calculations on 2-propen-1-ol, JOURNAL OF MOLECULAR STRUCTURE, 921, 72 - 79 (2009) doi
  • Hvelplunda, Preben; Nielsen, Steen Brondsted; Panjaa, Subhasis; Pedersen, Jens Olaf Pepke; Uggerud, Einar, On the existence of the hypervalent H3O, H2DO, HD2O, and D3O radicals, INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 281, 52 - 54 (2009) doi
  • Teale, A. M.; Coriani, S.; Helgaker, T., The calculation of adiabatic-connection curves from full configuration-interaction densities: Two-electron systems, JOURNAL OF CHEMICAL PHYSICS, 130, - (2009) doi
  • Nilsson, Elna J. K.; Johnson, Matthew S.; Nielsen, Claus J., Isotope Effects in the Reactions of Chloroform Isotopologues with Cl, OH, and OD, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 1731 - 1739 (2009) doi
  • Tam, Tran Thi Thu; Juzeniene, Asta; Steindal, Arnfinn Hykkerud; Iani, Vladimir; Moan, Johan, Photodegradation of 5-methyltetrahydrofolate in the presence of Uroporphyrin, JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY B-BIOLOGY, 94, 201 - 204 (2009) doi
  • Jiang, J.; Gao, B.; Han, T. -T.; Fu, Y., Ab initio study of energy band structures of GaAs nanoclusters, APPLIED PHYSICS LETTERS, 94, - (2009) doi
  • Ghosh, Abhik, Theory and computing in contemporary coordination chemistry Preface, COORDINATION CHEMISTRY REVIEWS, 253, 523 - 525 (2009) doi
  • Hoefener, Sebastian; Tew, David P.; Klopper, Wim; Helgaker, Trygve, The geminal basis in explicitly correlated wave functions, CHEMICAL PHYSICS, 356, 25 - 30 (2009) doi
  • Bast, Radovan; Thorvaldsen, Andreas J.; Ringholm, Magnus; Ruud, Kenneth, Atomic orbital-based cubic response theory for one-, two-, and four-component relativistic self-consistent field models, CHEMICAL PHYSICS, 356, 177 - 186 (2009) doi
  • Bast, Radovan; Juselius, Jonas; Saue, Trond, 4-Component relativistic calculation of the magnetically induced current density in the group 15 heteroaromatic compounds, CHEMICAL PHYSICS, 356, 187 - 194 (2009) doi
  • Rosenberg, Marianne Lenes; Krivokapic, Alexander; Tilset, Mats, Highly cis-Selective Cyclopropanations with Ethyl Diazoacetate Using a Novel Rh(I) Catalyst with a Chelating N-Heterocyclic Iminocarbene Ligand, ORGANIC LETTERS, 11, 547 - 550 (2009) doi
  • Jackowski, Karol; Makulski, Wlodzimierz; Szyprowska, Anna; Antusek, Andrej; Jaszunski, Michal; Juselius, Jonas, NMR shielding constants in BF3 and magnetic dipole moments of B-11 and B-10 nuclei, JOURNAL OF CHEMICAL PHYSICS, 130, - (2009) doi
  • Pedersen, Thomas Bondo; Kongsted, Jacob; Crawford, T. Daniel; Ruud, Kenneth, On the importance of vibrational contributions to small-angle optical rotation: Fluoro-oxirane in gas phase and solution, JOURNAL OF CHEMICAL PHYSICS, 130, - (2009) doi
  • Bast, Radovan; Saue, Trond; Henriksson, Johan; Norman, Patrick, Role of noncollinear magnetization for the first-order electric-dipole hyperpolarizability at the four-component Kohn-Sham density functional theory level, JOURNAL OF CHEMICAL PHYSICS, 130, - (2009) doi
  • Fernandez, Israel; Frenking, Gernot; Uggerud, Einar, The Interplay between Steric and Electronic Effects in S(N)2 Reactions, CHEMISTRY-A EUROPEAN JOURNAL, 15, 2166 - 2175 (2009) doi
  • Pedersen, Thomas Bondo; Kongsted, Jacob; Crawford, T. Daniel, Gas Phase Optical Rotation Calculated from Coupled Cluster Theory with Zero-Point Vibrational Corrections from Density Funcional Theory, CHIRALITY, 21, E68 - E75 (2009) doi
  • Ruud, Kenneth; Thorvaldsen, Andreas J., Theoretical Approaches to the Calculation of Raman Optical Activity Spectra, CHIRALITY, 21, E54 - E67 (2009) doi
  • Sekiguchi, Osamu; Meyer, Verena; Letzel, Matthias C.; Kuck, Dietmar; Uggerud, Einar, Energetics and reaction mechanisms for the competitive losses of H-2, CH4 and C2H4 from protonated methylbenzenes-implications to the methanol-to-hydrocarbons (MTH) process, EUROPEAN JOURNAL OF MASS SPECTROMETRY, 15, 167 - 181 (2009) doi
  • Netland, Kjetil A.; Graziani, Olivier; Krivokapic, Alexander; Heyn, Richard H.; Tilset, Mats, The synthesis and thermal degradation products of the C-H bond activating complex [(diimine)Pt(Me)(OSO2CF3)], JOURNAL OF COORDINATION CHEMISTRY, 62, 3085 - 3097 (2009) doi
  • Solimannejad, Mohammad; Scheiner, Steve, Nature of interactions in open-shell complexes pairing H2X with HXX, X=S,O, MOLECULAR PHYSICS, 107, 713 - 719 (2009) doi
  • Iozzi, Maria Francesca; Helgaker, Trygve; Uggerud, Einar, Assessment of theoretical methods for the determination of the mechanochemical strength of covalent bonds, MOLECULAR PHYSICS, 107, 2537 - 2546 (2009) doi
  • Shcherbin, Dmitry; Thorvaldsen, Andreas J.; Ruud, Kenneth; Coriani, Sonia; Rizzo, Antonio, Analytic calculations of nonlinear mixed electric and magnetic frequency-dependent molecular properties using London atomic orbitals: Buckingham birefringence, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 816 - 825 (2009) doi
  • Thorvaldsen, Andreas J.; Ferrighi, Lara; Ruud, Kenneth; Agren, Hans; Coriani, Sonia; Jorgensen, Poul, Analytic ab initio calculations of coherent anti-Stokes Raman scattering (CARS), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 2293 - 2304 (2009) doi
  • Peach, Michael J. G.; Le Sueur, C. Ruth; Ruud, Kenneth; Guillaume, Maxime; Tozer, David J., TDDFT diagnostic testing and functional assessment for triazene chromophores, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 4465 - 4470 (2009) doi
  • Tellgren, Erik I.; Helgaker, Trygve; Soncini, Alessandro, Non-perturbative magnetic phenomena in closed-shell paramagnetic molecules, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 5489 - 5498 (2009) doi
  • Jansik, Branislav; Host, Stinne; Johansson, Mikael P.; Olsen, Jeppe; Jorgensen, Poul; Helgaker, Trygve, A stepwise atomic, valence-molecular, and full-molecular optimisation of the Hartree-Fock/Kohn-Sham energy, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 5805 - 5813 (2009) doi
  • Panja, Subhais; Hvelplund, Preben; Nielsen, Steen Brondsted; Uggerud, Einar, The reduction of water clusters H+(H2O)(n) to (OH-)(H2O)(m) by double electron transfer from Cs atoms, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 6125 - 6131 (2009) doi

2008

  • Taubert, Stefan; Sundholm, Dage; Juselius, Jonas; Klopper, Wim; Fliegl, Heike, Calculation of Magnetically Induced Currents in Hydrocarbon Nanorings, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 13584 - 13592 (2008) doi
  • Kristensen, Kasper; Jorgensen, Poul; Thorvaldsen, Andreas J.; Helgaker, Trygve, Efficient elimination of response parameters in molecular property calculations for variational and nonvariational energies, JOURNAL OF CHEMICAL PHYSICS, 129, - (2008) doi
  • Thorvaldsen, Andreas J.; Ruud, Kenneth; Kristensen, Kasper; Jorgensen, Poul; Coriani, Sonia, A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets, JOURNAL OF CHEMICAL PHYSICS, 129, - (2008) doi
  • Solimannejad, Mohammad; Nielsen, Claus J.; Scheiner, Steve, Complexes pairing aliphatic amines with hydroxyl and hydroperoxyl radicals: A computational study, CHEMICAL PHYSICS LETTERS, 466, 136 - 140 (2008) doi
  • Marinkovic, Marina; Gruber-Stadler, Margret; Nicovich, J. Michael; Soller, Raenell; Muelhaeuser, Max; Wine, Paul H.; Bache-Andreassen, Lihn; Nielsen, Claus J., Experimental and Theoretical Study of the Carbon-13 and Deuterium Kinetic Isotope Effects in the Cl and OH Reactions of CH(3)F, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 12416 - 12429 (2008) doi
  • Netland, Kjetil Andreas; Krivokapic, Alexander; Schroeder, Markus; Boldt, Klaus; Lundvall, Fredrik; Tilset, Mats, Synthesis, X-ray structures, and catalytic applications of palladium(II) complexes bearing N-heterocyclic iminocarbene ligands, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 693, 3703 - 3710 (2008) doi
  • Thorvaldsen, Andreas J.; Ruud, Kenneth; Jaszunski, Michal, Analytic Calculations of Vibrational Hyperpolarizabilities in the Atomic Orbital Basis, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 11942 - 11950 (2008) doi
  • Thomas, Kolle Ekaney; Wasbotten, Ingar H.; Ghosh, Abhik, Copper beta-Octakis(trifluoromethyl)corroles: New Paradigms for Ligand Substituent Effects in Transition Metal Complexes, INORGANIC CHEMISTRY, 47, 10469 - 10478 (2008) doi
  • Feilberg, Karen L.; Gruber-Stadler, Margret; Johnson, Matthew S.; Muhlhauser, Max; Nielsen, Claus J., 13C, O-18, and D Fractionation Effects in the Reactions of CH3OH Isotopologues with Cl and OH Radicals, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 11099 - 11114 (2008) doi
  • Rinkevicius, Zilvinas; de Almeida, Katia Julia; Oprea, Cornel I.; Vahtras, Olav; Agren, Hans; Ruud, Kenneth, Degenerate Perturbation Theory for Electronic g Tensors: Leading-Order Relativistic Effects, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 4, 1810 - 1828 (2008) doi
  • Helgaker, Trygve; Jaszunski, Michal; Pecul, Magdalena, The quantum-chemical calculation of NMR indirect spin-spin coupling constants, PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY, 53, 249 - 268 (2008) doi
  • Alkorta, Ibon; Blanco, Fernando; Solimannejad, Mohammad; Elguero, Jose, Competition of Hydrogen Bonds and Halogen Bonds in Complexes of Hypohalous Acids with Nitrogenated Bases, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 10856 - 10863 (2008) doi
  • Horn, Anne; Mollendal, Harald; Guillemin, Jean-Claude, A Quantum Chemical Study of the Generation of a Potential Prebiotic Compound, Cyanoacetaldehyde, and Related Sulfur Containing Species, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 11009 - 11016 (2008) doi
  • Thorvaldsen, Andreas J.; Ruud, Kenneth; Rizzo, Antonio; Coriani, Sonia, Analytical calculations of frequency-dependent hypermagnetizabilities and Cotton-Mouton constants using London atomic orbitals, JOURNAL OF CHEMICAL PHYSICS, 129, - (2008) doi
  • Tellgren, Erik I.; Soncini, Alessandro; Helgaker, Trygve, Nonperturbative ab initio calculations in strong magnetic fields using London orbitals, JOURNAL OF CHEMICAL PHYSICS, 129, - (2008) doi
  • Solheim, Harald; Ruud, Kenneth; Coriani, Sonia; Norman, Patrick, The A and B terms of magnetic circular dichroism revisited, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 9615 - 9618 (2008) doi
  • Strenalyuk, Tatyana; Samdal, Svein; Volden, Hans Vidar, Molecular structure of phthalocyaninatotin(II) studied by gas-phase electron diffraction and high-level quantum chemical calculations, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 10046 - 10052 (2008) doi
  • Conradie, Jeanet; Ghosh, Abhik, Bonding in Low-Coordinate Environments: Electronic Structure of Distorted Square-Planar Iron-imido Complexes With Pincer-Type Ligands, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 4, 1576 - 1584 (2008) doi
  • Blanco, Fernando; Solimannejad, Mohammad; Alkorta, Ibon; Elguero, Jose, Inverse hydrogen bonds between XeH2 and hydride and fluoride derivatives of Li, Be, Na and Mg, THEORETICAL CHEMISTRY ACCOUNTS, 121, 181 - 186 (2008) doi
  • Host, Stinne; Olsen, Jeppe; Jansik, Branislav; Thogersen, Lea; Jorgensen, Poul; Helgaker, Trygve, The augmented Roothaan-Hall method for optimizing Hartree-Fock and Kohn-Sham density matrices, JOURNAL OF CHEMICAL PHYSICS, 129, - (2008) doi
  • Strenalyuk, Tatyana; Samdal, Svein; Volden, Hans Vidar, Molecular structures of chloro(phthalocyaninato)-aluminum(III) and -gallium(III) as determined by gas electron diffraction and quantum chemical calculations: Quantum chemical calculations on fluoro(phthalocyaninato)-aluminum(III) and -gallium(III), chloro(tetrakis(1,2,5-thiadiazole)porphyrazinato)-aluminum(III) and -gallium(III) and comparison with their X-ray structures, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 9075 - 9082 (2008) doi
  • Reine, Simen; Tellgren, Erik; Krapp, Andreas; Kjaergaard, Thomas; Helgaker, Trygve; Jansik, Branislav; Host, Stinne; Salek, Pawel, Variational and robust density fitting of four-center two-electron integrals in local metrics, JOURNAL OF CHEMICAL PHYSICS, 129, - (2008) doi
  • Mokso, Rajmund; Mollendal, Harald; Guillemin, Jean-Claude, A microwave and quantum chemical study of cyclopropaneselenol, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 8046 - 8052 (2008) doi
  • Soncini, A.; Teale, A. M.; Helgaker, T.; De Proft, F.; Tozer, D. J., Maps of current density using density-functional methods, JOURNAL OF CHEMICAL PHYSICS, 129, - (2008) doi
  • Peach, Michael J. G.; Miller, Adam M.; Teale, Andrew M.; Tozer, David J., Adiabatic connection forms in density functional theory: H-2 and the He isoelectronic series, JOURNAL OF CHEMICAL PHYSICS, 129, - (2008) doi
  • Mollendal, Harald, Microwave spectrum, conformation and intramolecular hydrogen bonding of 2,2,2-trifluoroethanethiol (CF3CH2SH), JOURNAL OF PHYSICAL CHEMISTRY A, 112, 7481 - 7487 (2008) doi
  • Kjaergaard, Thomas; Jorgensen, Poul; Olsen, Jeppe; Coriani, Sonia; Helgaker, Trygve, Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling, JOURNAL OF CHEMICAL PHYSICS, 129, - (2008) doi
  • Fromager, Emmanuel; Jensen, Hans Jorgen Aa., Self-consistent many-body perturbation theory in range-separated density-functional theory: A one-electron reduced-density-matrix-based formulation, PHYSICAL REVIEW A, 78, - (2008) doi
  • Teale, Andrew M.; De Proft, Frank; Tozer, David J., Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity, JOURNAL OF CHEMICAL PHYSICS, 129, - (2008) doi
  • Shcherbin, Dmitry; Ruud, Kenneth, The use of Coulomb-attenuated methods for the calculation of electronic circular dichroism spectra, CHEMICAL PHYSICS, 349, 234 - 243 (2008) doi
  • Soncini, Alessandro; Chibotaru, Liviu F., Toroidal magnetic states in molecular wheels: Interplay between isotropic exchange interactions and local magnetic anisotropy, PHYSICAL REVIEW B, 77, - (2008) doi
  • Strenalyuk, Tatyana; Samdal, Svein; Volden, Hans Vidar, Molecular structure of the trans and cis isomers of metal-free phthalocyanine studied by gas-phase electron diffraction and high-level quantum chemical calculations: NH tautomerization and calculated vibrational frequencies, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 4853 - 4860 (2008) doi
  • Mokso, Rajmund; Mollendal, Harald; Guillemin, Jean-Claude, A microwave and quantum chemical study of cyclopropanethiol, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 4601 - 4607 (2008) doi
  • Ainavarapu, Sri Rama Koti; Wiita, Arun P. .; Dougan, Lorna; Uggerud, Einar; Fernandez, Julio M. ., Single-molecule force spectroscopy measurements of bond elongation during a bimolecular reaction, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 6479 - 6487 (2008) doi
  • Roeggen, I.; Johansen, Tor, Cholesky decomposition of the two-electron integral matrix in electronic structure calculations, JOURNAL OF CHEMICAL PHYSICS, 128, - (2008) doi
  • Rizzo, Antonio; Lin, Na; Ruud, Kenneth, Ab initio study of the one- and two-photon circular dichroism of R-(+)-3-methyl-cyclopentanone, JOURNAL OF CHEMICAL PHYSICS, 128, - (2008) doi
  • Szeto, Kai C.; Kongshaug, Kjell Ove; Jakobsen, Soren; Tilset, Mats; Lillerud, Karl Petter, Design, synthesis and characterization of a Pt-Gd metal-organic framework containing potentially catalytically active sites, DALTON TRANSACTIONS, , 2054 - 2060 (2008) doi
  • Lin, Na; Ferrighi, Lara; Zhao, Xian; Ruud, Kenneth; Rizzo, Antonio; Luo, Yi, Solvent effects on the three-photon absorption of a symmetric charge-transfer molecule, JOURNAL OF PHYSICAL CHEMISTRY B, 112, 4703 - 4710 (2008) doi
  • Mollendal, Harald; Mokso, Rajmund; Guillemin, Jean-Claude, A microwave spectroscopic and quantum chemical study of 3-butyne-1-selenol (HSeCH2CH2C CH), JOURNAL OF PHYSICAL CHEMISTRY A, 112, 3053 - 3060 (2008) doi
  • Albrett, Amelia M.; Conradie, Jeanet; Boyd, Peter D. W.; Clark, George R.; Ghosh, Abhik; Brothers, Penelope J., Corrole as a binucleating ligand: Preparation, molecular structure and density functional theory study of diboron corroles, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 2888 - 2889 (2008) doi
  • Solheim, Harald; Ruud, Kenneth; Coriani, Sonia; Norman, Patrick, Complex polarization propagator calculations of magnetic circular dichroism spectra, JOURNAL OF CHEMICAL PHYSICS, 128, - (2008) doi
  • Bast, Radovan; Hesselmann, Andreas; Salek, Pawel; Helgaker, Trygve; Saue, Trond, Static and frequency-dependent dipole-dipole polarizabilities of all closed-shell atoms up to radium: A four-component relativistic DFT study, CHEMPHYSCHEM, 9, 445 - 453 (2008) doi
  • Kula, Mathias; Cappelli, Chiara; Coriani, Sonia; Rizzo, Antonio, Ab initio study of the magneto-optical rotation of diastereoisomers, CHEMPHYSCHEM, 9, 462 - 469 (2008) doi
  • Conradie, Jeanet; Wondimagegn, Tebikie; Ghosh, Abhik, Spin states at a tipping point: What determines the d(z)(2l) ground state of nickel(III) Tetra((t)butyl)porphyrin dicyanide?, JOURNAL OF PHYSICAL CHEMISTRY B, 112, 1053 - 1056 (2008) doi
  • Herrmann, Carmen; Ruud, Kenneth; Reiher, Markus, Importance of backbone angles versus amino acid configurations in peptide vibrational Raman optical activity spectra, CHEMICAL PHYSICS, 343, 200 - 209 (2008) doi
  • Peach, Michael J. G.; Benfield, Peter; Helgaker, Trygve; Tozer, David J., Excitation energies in density functional theory: An evaluation and a diagnostic test, JOURNAL OF CHEMICAL PHYSICS, 128, - (2008) doi
  • Kongsted, Jacob; Ruud, Kenneth, Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants, CHEMICAL PHYSICS LETTERS, 451, 226 - 232 (2008) doi
  • Gruber-Stadler, Margret; Muehlhaeuser, Max; Sellevag, Stig R.; Nielsen, Claus J., A quantum chemistry study of the Cl atom reaction with formaldehyde, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 9 - 22 (2008) doi
  • Krapp, Andreas; Frenking, Gernot; Uggerud, Einar, Nonpolar dihydrogen bonds - On a gliding scale from weak dihydrogen interaction to covalent H-H in symmetric radical cations [HnE-H-H-EHn](+), CHEMISTRY-A EUROPEAN JOURNAL, 14, 4028 - 4038 (2008) doi
  • Albrett, Amelia M.; Conradie, Jeanet; Ghosh, Abhik; Brothers, Penelope J., DFT survey of monoboron and diboron corroles: regio- and stereochemical preferences for a constrained, low- symmetry macrocycle, DALTON TRANSACTIONS, , 4464 - 4473 (2008) doi
  • Helgaker, Trygve; Klopper, Wim; Tew, David P., Quantitative quantum chemistry, MOLECULAR PHYSICS, 106, 2107 - 2143 (2008) doi
  • Lutnaes, Ola B.; Helgaker, Trygve; Jaszunski, Michal, Density-functional calculations of the nuclear magnetic shielding and indirect nuclear spin-spin coupling constants of three isomers of C20, MOLECULAR PHYSICS, 106, 2357 - 2365 (2008) doi
  • Dahle, Pal; Helgaker, Trygve; Jonsson, Dan; Taylor, Peter R., Second-order Moller-Plesset calculations on the water molecule using Gaussian-type orbital and Gaussian-type geminal theory, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10, 3377 - 3382 (2008) doi
  • Mokso, Rajmund; Mollendal, Harald; Guillemin, Jean-Claude, A microwave spectroscopic and quantum chemical study of propa-1,2-dienyl selenocyanate (H(2)= C = CHSeC N) and cyclopropyl selenocyanate (C(3)H(5)SeC N), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10, 4138 - 4146 (2008) doi
  • Host, Stinne; Jansik, Branislav; Olsen, Jeppe; Jorgensen, Poul; Reine, Simen; Helgaker, Trygve, A ground-state-directed optimization scheme for the Kohn-Sham energy, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10, 5344 - 5348 (2008) doi
  • Andersson, Patrik Urban; Ryding, Mauritz Johan; Sekiguchi, Osamu; Uggerud, Einar, Isotope exchange and structural rearrangements in reactions between size-selected ionic water clusters, H(3)O(+)(H(2)O)(n) and NH(4)(+)(H(2)O)(n), and D(2)O, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10, 6127 - 6134 (2008) doi
  • Plaquet, Aurelie; Guillaume, Maxime; Champagne, Benoit; Castet, Frederic; Ducasse, Laurent; Pozzo, Jean-Luc; Rodriguez, Vincent, In silico optimization of merocyanine-spiropyran compounds as second-order nonlinear optical molecular switches, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10, 6223 - 6232 (2008) doi
  • Olson, John S.; Ghosh, Abhik, Mammalian Myoglobin as a Model for Understanding Ligand Affinities and Discrimination in Heme Proteins, SMALLEST BIOMOLECULES: DIATOMICS AND THEIR INTERACTIONS WITH HEME PROTEINS, , 3 - 17 (2008) doi

2007

  • Ferrighi, Lara; Frediani, Luca; Fossgaard, Eirik; Ruud, Kenneth, Two-photon absorption of [2.2]paracyclophane derivatives in solution: A theoretical investigation, JOURNAL OF CHEMICAL PHYSICS, 127, - (2007) doi
  • Basu, Swati; Grubina, Rozalina; Huang, Jinming; Conradie, Jeanet; Huang, Zhi; Jeffers, Anne; Jiang, Alice; He, Xiaojun; Azarov, Ivan; Seibert, Ryan; Mehta, Atul; Patel, Rakesh; King, Stephen Bruce; Hogg, Neil; Ghosh, Abhik; Gladwin, Mark T.; Kim-Shapiro, Daniel B., Catalytic generation of N2O3 by the concerted nitrite reductase and anhydrase activity of hemoglobin, NATURE CHEMICAL BIOLOGY, 3, 785 - 794 (2007) doi
  • Strenalyuk, Tatyana; Samdal, Svein; Volden, Hans Vidar, Molecular structures of phthalocyaninatozinc and hexadecafluorophthalocyaninatozinc studied by gas-phase electron diffraction and quantum chemical calculations, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 12011 - 12018 (2007) doi
  • Liegeois, Vincent; Ruud, Kenneth; Champagne, Benoit, An analytical derivative procedure for the calculation of vibrational Raman optical activity spectra, JOURNAL OF CHEMICAL PHYSICS, 127, - (2007) doi
  • Mollendal, Harald; Dreizler, Helmut; Suttert, Dieter H., Structural and conformational properties of 4-pentyn-1-ol as studied by microwave spectroscopy and quantum chemical calculations, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 11801 - 11808 (2007) doi
  • Peach, Michael J. G.; Tellgrent, Erik I.; Salek, Pawe; Helgaker, Trygve; Tozer, David J., Structural and electronic properties of polvacetylene and polyyne from hybrid and coulomb-attenuated density functionals, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 11930 - 11935 (2007) doi
  • Gratien, Aline; Nilsson, Elna; Doussin, Jean-Francois; Johnson, Matthew S.; Nielsen, Claus J.; Stenstrom, Yngve; Picquet-Varrault, Benedicte, UV and IR absorption cross-sections of HCHO, HCDO, and DCDO, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 11506 - 11513 (2007) doi
  • Conradie, Jeanet; Ghosh, Abhik, DFT calculations on the spin-crossover complex Fe(salen)(NO): a quest for the best functional, JOURNAL OF PHYSICAL CHEMISTRY B, 111, 12621 - 12624 (2007) doi
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