2017
Geffertová D., Syed Tahir A., Šolínová V., Krečmerová M., Holý A., Havlas Z., Kašička V.:
Investigation of the acid-base and electromigration properties of 5-azacytosine derivatives using capillary electrophoresis and density functional theory calculations.
Journal of Chromatography A 1479: 185-193, 2017.
Plutnar J., Hromadová, M., Fanelli N., Ramešová Š., Havlas Z., Pospíšil L.:
Electron Transfer Mechanism of Substituted Benzimidazoles: Dimer Switching, Oscillations, and Search for Singlet Fission Properties.
Journal of Physical Chemistry C 121 (18): 9963-9969, 2017.
Mašát M., Wen J., Sofer Z., Michl J.:
Low-Temperature PM IRRAS of a Monolayer on Au: Spectra of C18D37SH.
Langmuir 33 (23): 5613-5616, 2017.
Kaleta J., Bednárová L., Čížková M., Wen J., Kaletová E., Michl J.:
IR Spectra of n-Bu4M (M = Si, Ge, Sn, Pb), n-BuAuPPh3-d(15), and "n-Bu" on a Gold Surface.
Journal of Physical Chemistry A 121 (24): 4619-4625, 2017.
Yanai T., Kurashige Y., Saitow M., Chalupský J., Lindh R., Malmqvist P.A.:
Influence of the choice of projection manifolds in the CASPT2 implementation.
Molecular Physics 115 (17/18): 2077-2085, 2017.
Yanai T., Saitow M., Xiong X.G., Chalupský J., Kurashige Y., Guo S., Sharma S.:
Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States.
Journal of Chemical Theory and Computation 13 (10): 4829-4840, 2017.
Kaminský J., Chalupský J., Štěpánek P., Kříž J., Bouř P.:
Vibrational Structure in Magnetic Circular Dichroism Spectra of Polycyclic Aromatic Hydrocarbons.
Journal of Physical Chemistry A 121 (47): 9064-9073, 2017.
Buchanan E.A., Havlas Z., Michl J.:
Singlet Fission: Optimization of Chromophore Dimer Geometry.
Edited by John R. Sabin, Erkki J. Brändas.
Advances in Quantum Chemistry: Ratner Volume 75: 175-227, 2017.