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Heike Fliegl
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The D alton quantum chemistry program system
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (3), 269-284, 2014
10852014
The gauge including magnetically induced current method
H Fliegl, S Taubert, O Lehtonen, D Sundholm
Physical Chemistry Chemical Physics 13 (46), 20500-20518, 2011
2662011
Ab initio calculation of the vibrational and electronic spectra of trans-and cis-azobenzene
H Fliegl, A Köhn, C Hättig, R Ahlrichs
Journal of the American Chemical Society 125 (32), 9821-9827, 2003
2362003
Calculations of magnetically induced current densities: theory and applications
D Sundholm, H Fliegl, RJF Berger
Wiley Interdisciplinary Reviews: Computational Molecular Science 6 (6), 639-678, 2016
2052016
Coupled-cluster theory with simplified linear- corrections: The CCSD(R12) model
H Fliegl, W Klopper, C Hättig
The Journal of chemical physics 122 (8), 084107, 2005
1822005
Magnetically induced current densities in aromatic, antiaromatic, homoaromatic, and nonaromatic hydrocarbons
H Fliegl, D Sundholm, S Taubert, J Jusélius, W Klopper
The Journal of Physical Chemistry A 113 (30), 8668-8676, 2009
1642009
All-metal aromaticity: revisiting the ring current model among transition metal clusters
Z Badri, S Pathak, H Fliegl, P Rashidi-Ranjbar, R Bast, R Marek, ...
Journal of chemical theory and computation 9 (11), 4789-4796, 2013
922013
Aromatic pathways of porphins, chlorins, and bacteriochlorins
H Fliegl, D Sundholm
The Journal of organic chemistry 77 (7), 3408-3414, 2012
872012
Expanding the Coordination Cage: A Ruthenium (II)− Polypyridine Complex Exhibiting High Quantum Yields under Ambient Conditions
F Schramm, V Meded, H Fliegl, K Fink, O Fuhr, Z Qu, W Klopper, S Finn, ...
Inorganic chemistry 48 (13), 5677-5684, 2009
842009
Inclusion of the (T) triples correction into the linear‐r12 corrected coupled‐cluster model CCSD(R12)
H Fliegl, C Hättig, W Klopper
International journal of quantum chemistry 106 (11), 2306-2317, 2006
732006
Wiley Interdiscip
D Sundholm, H Fliegl, RJF Berger
Rev.: Comput. Mol. Sci 6 (639), 10.1002, 2016
712016
Aromatic pathways in twisted hexaphyrins
H Fliegl, D Sundholm, S Taubert, F Pichierri
The Journal of Physical Chemistry A 114 (26), 7153-7161, 2010
622010
Effect of fluorine substitution on the aromaticity of polycyclic hydrocarbons
M Kaipio, M Patzschke, H Fliegl, F Pichierri, D Sundholm
The Journal of Physical Chemistry A 116 (41), 10257-10268, 2012
602012
Wiley Interdiscip. Rev.: Comput. Mol. Sci. 4, 269 (2014)
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
57
Analysis of the magnetically induced current density of molecules consisting of annelated aromatic and antiaromatic hydrocarbon rings
D Sundholm, RJF Berger, H Fliegl
Physical Chemistry Chemical Physics 18 (23), 15934-15942, 2016
552016
Coupled-cluster response theory with linear- corrections: The CC2-R12 model for excitation energies
H Fliegl, C Hättig, W Klopper
The Journal of chemical physics 124 (4), 044112, 2006
502006
Insights into magnetically induced current pathways and optical properties of isophlorins
RR Valiev, H Fliegl, D Sundholm
The Journal of Physical Chemistry A 117 (37), 9062-9068, 2013
482013
Hydrogen-bond strengths by magnetically induced currents
H Fliegl, O Lehtonen, D Sundholm, VRI Kaila
Physical Chemistry Chemical Physics 13 (2), 434-437, 2011
462011
Ridge-tile-like chiral topology: synthesis, resolution, and complete chiroptical characterization of enantiomers of edge-sharing binuclear square planar complexes of Ni (II …
VA Soloshonok, T Ono, H Ueki, N Vanthuyne, TS Balaban, J Bürck, ...
Journal of the American Chemical Society 132 (30), 10477-10483, 2010
442010
Three-dimensional aromaticity in an antiaromatic cyclophane
R Nozawa, J Kim, J Oh, A Lamping, Y Wang, S Shimizu, I Hisaki, ...
Nature communications 10 (1), 1-7, 2019
432019
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