CTCC publications

Parmene, J, Krivokapic, A, and Tilset, M (2010 (Accepted)).
Synthesis, Characterization, and Protonation Reactions of new Ar-BIAN and Ar-BICAT Diimine Platinum Diphenyl Complexes
Eur. J. Inorg. Chem..

Ferrighi, L, Frediani, L, and Ruud, K (2010).
Excited-state polarizabilities of solvated molecules using cubic response theory and the polarizable continuum model
J.Chem.Phys. 132:024107.

Motiyenko, RA, Margulès, L, Goubet, M, Møllendal, H, Konovalov, A, and Guillemin, J (2010).
First High Resolution Spectroscopic Studies and Ab Initio Calculations of Ethanetellurol
J. Phys. Chem. A 114:2794-2798.

Møllendal, H and Konovalov, A (2010).
Microwave Spectrum of 2-Aminooxazole, a Compound of Potential Prebiotic and Astrochemical Interest
J. Phys. Chem. A 2010:3151-2156.

Møllendal, H, Konovalov, A, and Guillemin, J (2010).
Microwave and Quantum Chemical Study of Propargyl Thiocyanate (HCCCH2SCN)
J. Phys. Chem. A 114:2300-2305.

Woywod, C, Papp, A, Gabor, H, and Agnes, V (2010).
Theoretical investigation of the electronic spectrum of pyrazine
Theor Chem Acc 125(3-6):521-533.

Alemayehu, AB, Gonzalez, E, Hansen, LK, and Ghosh, A (2009).
Copper Corroles Are Inherently Saddled
INORGANIC CHEMISTRY 48(16):7794-7799.

Bast, R, Jensen, HJ, and Saue, T (2009).
Relativistic Adiabatic Time-Dependent Density Functional Theory Using Hybrid Functionals and Noncollinear Spin Magnetization
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 109(10, Sp. Iss. SI):2091-2112.

Bast, R, Juselius, J, and Saue, T (2009).
4-Component relativistic calculation of the magnetically induced current density in the group 15 heteroaromatic compounds
CHEMICAL PHYSICS 356(1-3, Sp. Iss. SI):187-194.

Bast, R, Saue, T, Henriksson, J, and Norman, P (2009).
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(2).

Bast, R, Thorvaldsen, AJ, Ringholm, M, and Ruud, K (2009).
Atomic orbital-based cubic response theory for one-, two-, and four-component relativistic self-consistent field models
Chemical Physics 356(1-3):177 - 186.

Blanco, F, Alkorta, I, Solimannejad, M, and Elguero, J (2009).
Theoretical Study of the 1:1 Complexes between Carbon Monoxide and Hypohalous Acids
JOURNAL OF PHYSICAL CHEMISTRY A 113(13):3237-3244.

Bråten, H, Bunkan, A, Bache-Andreassen, L, Sollimannejad, M, and Nielsen, C (2009).
Final report on a theoretical study on the atmospheric degradation of selected amines
NILU, Technical report, .

Carvajal, M, Margules, L, Tercero, B, Demyk, K, Kleiner, I, Guillemin, J, Lattanzi, V, Walters, A, Demaison, J, Wlodarczak, G, Huet, TR, Møllendal, H, Ilyushin, VV, and Cernicharo, J (2009).
Rotational Spectrum of 13C2-Methyl Formate (HCOO13CH3) and Detection of the Two 13C-Methyl Formate in Orion
Astronomy & Astrophys. 500:1109-1118.

Chakrabarti, S and Ruud, K (2009).
Large two-photon absorption cross-section: Molecular tweezer as a new promising class of compounds for nonlinear optics
Phys. Chem. Chem. Phys. 11:2592-2596.

Chakrabarti, S and Ruud, K (2009).
Intermolecular Interaction-Controlled Tuning of the Two-Photon Absorption of Fullerene Bound in a Buckycatcher
J.Phys.Chem.A 113:5485-5488.

Coriani, S, Forzato, C, Furlan, G, Nitti, P, Pitacco, G, Ringholm, M, and Ruud, K (2009).
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.

Demaison, J, Møllendal, H, and Guillemin, J (2009).
Equilibrium CAs and CSb Bond Lengths
J. Mol. Struct. 930:21-25.

Dodziuk, H, Ostrowski, M, Ruud, K, Jazwinski, J, Hopf, H, and Kozminski, W (2009).
Spatial structure and NMR spectra of strained [2.2.2]cyclophanes
Magn. Reson. Chem. 47:407-414.

Fernandez, I, Frenking, G, and Uggerud, E (2009).
The Interplay between Steric and Electronic Effects in S(N)2 Reactions
CHEMISTRY-A EUROPEAN JOURNAL 15(9):2166-2175.

Friedrich, J, Coriani, S, Helgaker, T, and Dolg, M (2009).
Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory
J. Chem. Phys. 131:154102(1-10).

Fromager, E, Real, F, Wåhlin, P, Wahlgren, U, and Jensen, HJA (2009).
On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating f0 actinide species
J.Chem.Phys. 131:054107.

Gao, B, Wu, Z, Agren, H, and Luo, Y (2009).
Chirality and diameter dependent x-ray absorption of single walled carbon nanotubes
J. Chem. Phys. 131(3):034704.

Ghosh, A (2009).
Theory and computing in contemporary coordination chemistry Preface
COORDINATION CHEMISTRY REVIEWS 253(5-6, Sp. Iss. SI):523-525.

Guillaume, M, Champagne, B, Bégué, D, and Pouchan, C (2009).
Electrostatic interaction schemes for evaluating the polarizability of silicon clusters
J. Chem. Phys. 130:134715-.