Articles

Published scientific articles in international journals with reviewing system.

 

[45] H. Fliegl, R. R. Valiev, F. Pichierri and D. Sundholm

Theoretical studies as a tool for understanding the aromatic character of porphyrinoid compounds

in press, Chem. Modell., 14, 1, (2018), DOI: 10.1039/9781788010719-00001


[44] R. R. Valiev, H. Fliegl and D. Sundholm

Optical and magnetic properties of antiaromatic  porphyrinoids

Phys. Chem. Chem. Phys., 19, 25979, (2017)

[43] C. Kumar, H. Fliegl and D. Sundholm

The Relation Between Ring Currents and Hydrogenation Enthalpies for Assessing the Degree of Aromaticity

J. Phys. Chem. A, 121, 7282, (2017)

[42] R. R. Valiev, H. Fliegl and D. Sundholm

Closed-shell paramagnetic porphyrinoids

Chem. Comm., 53, 9866, (2017)

[41] M. Dimitrova, H. Fliegl and D. Sundholm

The influence of heteroatoms on the aromatic character and the current pathways of B2N2-dibenzo[a,e]pentalenes

Phys. Chem. Chem. Phys., 19, 20213, (2017)

[40] V. Molina, M. Rauhalahti, J. Hurtado, H. Fliegl, D. Sundholm and A. Munos-Castro

Aromaticity introduced by antiferromagnetic ligand mediated metal-metal interactions. Insights from the induced magnetic response in [Cu6(dmPz)6(OH)6]

Inorg. Chem. Front, 4, 986, (2017)


[39] C. Kumar, T. Kjærgaard, T. Helgaker and H. Fliegl

Nuclei-selected atomic orbital response theory formulation of NMR shielding tensors using density-fitting

J. Chem. Phys., 145, 234108, (2016)

[38] H. Fliegl, J. Jusélius and D. Sundholm

Gauge-Origin Independent Calculations of the Anisotropy of the Magnetically Induced Current Densities

J. Phys. Chem. A, 120, 5658, (2016)

[37] D. Sundholm, H. Fliegl and R. J. F. Berger

Advanced Review: Calculations of magnetically induced current densities - Theory and Applications

Wiley Interdisciplinary Reviews (WIREs), 6, 639, (2016)

[36] D. Sundholm, R. J. F. Berger and H. Fliegl

Analysis of the magnetically induced current density of molecules consisting of annelated aromatic and antiaromatic hydrocarbon rings

Phys. Chem. Chem. Phys., 18, 15934, (2016)

[35] I. Benkyi, H. Fliegl, R. R. Valiev and D. Sundholm

New Insights on Aromatic Pathways of Carbachlorins and Carbaporphyrins Based on Calculations of Magnetically Induced Current Densities

Phys. Chem. Chem. Phys., 18, 11932, (2016)

[34] H. Fliegl, Z-Q. You, C-P. Hsu and D. Sundholm

The Excitation Spectra of Naphthalene Dimers: Frenkel and Charge-transfer Excitons

J. Chin. Chem. Soc., 63, 20, (2016)

[33] D. Du, D. Sundholm and H. Fliegl

Evaluating Shielding-Based Ring-Current Models by Using the Gauge-Including Magnetically Induced Current Method

J. Chin. Chem. Soc., 63, 93, (2016)


[32] R. Valiev, H. Fliegl and D. Sundholm

Predicting the Degree of Aromaticity of Novel Carbaporphyrinoids

Phys. Chem. Chem. Phys, 17, 14215,  (2015)

[31] M. Anelli, D. Jonsson, H. Fliegl and K. Ruud

The origin dependence of the material constants: the permittivity and the inverse permeability

Mol. Phys. 113, 1899, (2015)

[30] R. Valiev, H. Fliegl and D. Sundholm

Aromatic Pathways in Carbathiaporphyrins

J. Phys. Chem. A, 119, 1201, (2015)

[29] H. Fliegl, F. Pichierri and D. Sundholm

Antiaromatic Character of 16 π Electron Octaethylporphyrins: Magnetically Induced Ring Currents from DFT-GIMIC Calculations

J. Phys. Chem. A, 119, 2344, (2015) 


[28] J. H. Aasheim, H. Fliegl, E. Uggerud, T. Bonge-Hansen and O. Eisenstein

Stereoselectivity through a network of non-classical CH weak interactions: a prospective study of a bicyclic organocatalytic scaffold

New. J. Chem., 38, 5975, (2014)

[27] R. Valiev, H. Fliegl and D. Sundholm

The aromatic character of thienopyrrole modified 20pi-electron porphyrinoids

Phys. Chem. Chem. Phys., 16, 11010, (2014)

[26] M. Hennum, H. Fliegl, L. Gundersen and O. Eisenstein

Mechanistic insights on the stereoselective nulecophilic 1,2-addition to sulfinyl imines

 J. Org. Chem., 79, 2514, (2014)

[25] Y. Li, K. C. Mondal, P. Stollberg, H. Zhu, H. W. Roesky, R. Herbst-Irmer, D. Stalke and H. Fliegl

Unusual formation of a N-heterocyclic germylene via homolytic cleavage of a C–C bond

Chem. Commun. 50, 3356 (2014)

[24] H. Fliegl and D. Sundholm

Coupled-cluster calculations of the lowest 0--0 bands of the electronic excitation spectrum of naphthalene

Phys. Chem. Chem. Phys.,16, 9859, (2014)


[23] J. Hey, D. Leusser, D. Kratzert, H. Fliegl, J. M. Dieterich, R. A. Mata and D. Stalke

Heteroaromaticity approached by charge density investigations and electronic structure calculations

Phys. Chem. Chem. Phys., 15, 20600, (2013)

[22] Z. Badri, S. Pathak, H. Fliegl, P. Rashidi-Ranjbar, R. Bast, R. Marek, C. Foroutan-Nejad and K. Ruud

All-Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters

J. Chem. Theory Comput., 9, 4789, (2013)

[21] E. I. Tellgren and H. Fliegl

Non-perturbative treatment of molecules in linear magnetic fields: calculation of anapole susceptibilities

J. Chem. Phys., 139, 164118, (2013)

[20] R. Valiev, H. Fliegl and D. Sundholm 

New insights into magnetically induced current pathways and optical properties of isophlorins

J. Phys. Chem. A, 117, 9062, (2013)

[19] K. Aidas, C. Angeli, K. L. Bak, V. Bakken, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekström, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernández, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier C. Hättig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenæs, S. Høst, I-M. Høyvik, M-F. Iozzi, B. Jansik, H-J. Aa. Jensen, D. Jonsson, P. Jørgensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, J. Kongsted, H. Koch, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sánches de Merás, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thøgersen, O. Vahtras, M. A.Watson, D. J. D. Wilson, M. Ziolkowski, H. Ågren 

The DALTON quantum chemistry program system 

Wiley Interdisciplinary Reviews, (2013)

[18] H. Fliegl, N. Öczan, R. Mera-Adasme, F. Pichierri, J. Jusélius and D. Sundholm

Aromatic pathways in thieno-bridged porphyrins: understanding the influence of the direction of the thiophene ring on the aromatic character

Mol. Phys., 111, 1364, (2013)


[17] M. Kaipio, M. Patzschke, H. Fliegl, F. Pichierri and D. Sundholm,
The effect of fluorine substitution on the aromaticity of polycyclic hydrocarbons
J. Phys. Chem. A, 116, 10257, (2012)

[16] H. Fliegl and D. Sundholm,
Aromatic pathways in porphins, chlorins and bacteriochlorins
J. Org. Chem., 77, 3408,  (2012)


[15] H. Fliegl, D. Sundholm and F. Pichierri,
Aromatic Pathways in Mono- and Bisphosphorous Singly Twisted [28] and [30]Hexaphyrins
Phys. Chem. Chem. Phys., 13, 20659, (2011)

[14] H. Fliegl, S. Taubert, O. Lehtonen and D. Sundholm,
Perspective: The gauge including magnetically induced current method (GIMIC)
Phys. Chem. Chem. Phys., 13, 20500, (2011)

[13] H. Fliegl, O. Lehtonen, Y-C. Lin, M. Patzschke,and D. Sundholm,
Theoretical investigation of photoelectron spectra and the magnetically induced current densities in ring-shaped transition metal oxides
Theor. Chem. Acc., 129, 701, (2011)

[12] H. Fliegl, O. Lehtonen, D. Sundholm and V. R. I. Kaila,
Hydrogen-bond strengths by magnetically induced currents
Phys. Chem. Chem. Phys., 13, 434, (2011)


[11] V. A. Soloshonok, T. Ono, H. Ueki, N. Vanthuyne, T. S. Balaban, J. Bürck, H. Fliegl, W. Klopper, J.-V. Naubron, T. T. Bui, A. F. Drake and C. Roussel,
Ridge-tile-like chiral topology: Synthesis, resolution and complete chiroptical characterization of enantiomers of edge-sharing binuclear square planar complexes of Ni(II) bearing achiral ligands
J. Am. Chem. Soc., 132, 10477, (2010)

[10] H. Fliegl, D. Sundholm, S. Taubert and F. Pichierri ,
Aromatic Pathways in Twisted Hexaphyrins
J. Phys. Chem. A, 114, 7153, (2010)


[9] H. Fliegl, D. Sundholm, S. Taubert, J. Jusélius and W. Klopper,
Magnetically Induced Current Densities in Aromatic, Antiaromatic, Homoaromatic and Nonaromatic Hydrocarbons
J. Phys. Chem. A, 113, 8668, (2009)

[8] F. Schramm, V. Meded, H. Fliegl, K. Fink, O. Fuhr, Z. Qu, W. Klopper, S. Finn, T. E. Keyes, and M. Ruben,
Expanding the coordination cage: A ruthenium (II)-polypyridine complex exhibiting extremely high room temperature quantum yields
Inorg. Chem., 48, 5677, (2009)

[7] H. Fliegl, K. Fink,W. Klopper, C. E. Anson, A. K. Powell, and R. Clérac,
Ab initio study of the magnetic exchange coupling constants of a structural model [CaMnIII3 MnII] of the oxygen evolving center in photosystem II
Phys. Chem. Chem. Phys., 11, 3900, (2009)


[6] S. Taubert, D. Sundholm, J. Jusélius,W. Klopper and H. Fliegl,
Calculation of magnetically induced currents in hydrocarbon nanorings
J. Phys. Chem. A, 112, 13584,(2008)


[5] H. Fliegl, A. Glöß, O. Welz, M. Olzmann, W. Klopper,
Accurate computational determination of the electronic binding energy of the SO3•H2O complex
J. Chem. Phys., 125, 054312, (2006)

[4] H. Fliegl, C. Hättig,W. Klopper,
Inclusion of the (T) Triples Correction into the Linear-r12 Corrected Coupled-cluster Model CCSD(R12)
Int. J. Quantum Chem., 106, 2306, (2006)

[3] H. Fliegl, C. Hättig,W. Klopper,
Coupled-cluster response theory with linear-r12 corrections: The CC2-R12 model for excitation energies
J. Chem. Phys., 124, 044112, (2006)


[2] H. Fliegl, C. Hättig,W. Klopper,
Coupled-cluster theory with simplified linear-r12 corrections: The CCSD(R12) model
J. Chem. Phys., 122, 84107, (2005)


[1] H. Fliegl, A. Köhn, C. Hättig and R. Ahlrichs,
Ab Initio Calculation of the Vibrational and Electronic Spectra of trans- and cis-Azobenzene
J. Am. Chem. Soc., 125, 9821, (2003)

Published Feb. 17, 2012 2:01 PM - Last modified Jan. 9, 2018 11:57 AM