2014
Andrushchenko V., Padula D., Zhivotova E., Yamamoto S., Bouř P.:
Magnetic Circular Dichroism of Porphyrin Lanthanide M3+ Complexes.
Chirality 26: 655-662, 2014.
Kessler J., Bouř P.:
Molecular Dynamics with Helical Periodic Boundary Conditions.
Journal of Computational Chemistry 35: 1552-1559, 2014.
Kessler J., Keiderling T.A., Bouř P.:
Arrangement of Fibril Side Chains Studied by Molecular Dynamics and Simulated Infrared and Vibrational Circular Dichroism Spectra.
Journal of Physical Chemistry B 118: 6937-6945, 2014.
Štěpánek P., Bouř P.:
Multi-scale modeling of electronic spectra of three aromatic amino acids: importance of conformational averaging and explicit solute–solvent interactions.
Physical Chemistry Chemical Physics 16: 20639-20649, 2014.
Šebestík J., Bouř P.:
Observation of Paramagnetic Raman Optical Activity of Nitrogen Dioxide.
Angewandte Chemie International Edition 53: 9236-9239, 2014.
Yamamoto S., Furukawa T., Bouř P., Ozaki Y.:
Solvated States of Poly-l-alanine α-Helix Explored by Raman Optical Activity.
Journal of Physical Chemistry A 118: 3655-3662, 2014.
Wu T., Zhang X.P., You X.Z., Li Y.Z., Bouř P.:
Chirality Transfer in Magnetic Coordination Complexes Monitored by Vibrational and Electronic Circular Dichroism.
ChemPlusChem 79: 698-707, 2014.
Buděšínský M., Vaněk V., Dračínský M., Pohl R., Poštová Slavětínská L., Sychrovský V., Pícha J., Císařová I.:
Determination of the configuration in six-membered saturated heterocycles (N, P, S, Se) and their oxidation products using experimental and calculated NMR chemical shifts.
Tetrahedron 70: 3871-3886, 2014.
Hudecová J., Bouř P.:
Vibrační optická aktivita: Experimentální zázemí a počítačové simulace.
[Vibrational Optical Activity: Experimental Background and Computer Simulations.]
Chemické listy 108: 285-292, 2014.
Jakl M., Straka M., Jaklová Dytrtová J., Roithová J.:
Formation and stability of calcium complexes of dimethyl sulfoxide in water.
International Journal of Mass Spectrometry 360: 8-14, 2014.
Kratochvílová I., Golan M., Vala M., Špérová M., Weiter M., Páv O., Šebera J., Rosenberg I., Sychrovský V., Tanaka Y., Bickelhaupt F.M.:
Theoretical and experimental study of charge transfer through DNA: impact of mercury mediated T-Hg-T base pair.
Journal of Physical Chemistry B 118: 5374-5381, 2014.
Kupka T., Stachów M., Nieradka M., Radula-Janik K., Stobinski L., Kaminský J.:
From small to medium and beyond: a pragmatic approach in predicting properties of Ne containing structures.
Molecular Physics 112: 645-653, 2014.
Kupka T., Stachów M., Nieradka M., Radula-Janik K., Stobinski L., Kaminský J., Sauer S.P.A.:
From molecular modelling to nanotechnology and clean energy.
Chemik 68: 288-295, 2014.
Makrlík E., Novák V., Vaňura P., Bouř P.:
Lithium ionophore VIII as an extraordinarily effective receptor for the strontium cation: Experimental and theoretical study.
Journal of Molecular Structure 1061: 110-113, 2014.
Padula D., Di Pietro S., Capozzi M.A.M., Cardellicchio C., Pescitelli G.:
Strong Intermolecular Exciton Couplings in Solid-State Circular Dichroism of Aryl Benzyl Sulfoxides.
Chirality 26: 462-470, 2014.
Parchaňský V., Kapitán J., Bouř P.:
Inspecting chiral molecules by Raman optical activity spectroscopy.
RSC Advances 4: 57125-57136, 2014.
Pospíšil L., Bednárová L., Štěpánek P., Slavíček P., Vávra J., Hromadová M., Dlouhá H., Tarábek J., Teplý F.:
Intense Chiroptical Switching in a Dicationic Helicene-Like Derivative: Exploration of a Viologen-Type Redox Manifold of a Non-Racemic Helquat.
Journal of the American Chemical Society 136: 10826–10829, 2014.
Schmitt A., Perraud O., Payet E., Chatelet B., Bousquet B., Valls M., Padula D., Di Bari L., Dutasta J.P., Martinez A.:
Improved hemicryptophane hosts for the stereoselective recognition of glucopyranosides.
Organic & Biomolecular Chemistry 12: 4211-4217, 2014.
Sorokin V.A., Valeev V.A., Usenko E.L., Andrushchenko V.:
Metallization of Single-Stranded Polyl by Zn2+ Ions in Neutral Solutions.
Journal of Physical Chemistry B 118: 12360-12365, 2014.
Monincová L., Veverka V., Slaninová J., Buděšínský M., Fučík V.>, Bednárová L., Straka J., Čeřovský V.:
Structure-activity study of macropin, a novel antimicrobial peptide from the venom of solitary bee Macropis fulvipes (Hymenoptera: Melittidae).
Journal of Peptide Science 20: 375-384, 2014.
Straka M., Štěpánek P., Coriani S., Vaara J.:
Nuclear spin circular dichroism in fullerenes: a computational study.
Chemical Communications 50: 15228-15231, 2014.
Šebera J., Trantírek L., Fukal J., Tanaka Y., Sychrovský V.:
Mechanism of base excision with the hOGG1 DNA repair enzyme.
Chemické listy 108: 364-367, 2014.
Šebera J., Trantírek L., Tanaka Y., Nencka R., Fukal J., Sychrovský V.:
The activation of N-glycosidic bond cleavage performed by base-excision repair enzyme hOGG1, Theoretical study of the role of Lys 249 residue in activation of G, OxoG and FapyG.
RSC Advances 4: 44043-44051, 2014.
Vícha J., Straka M., Munzarová M.L., Marek R.:
Mechanism of Spin-Orbit Effects on the Ligand NMR Chemical Shift in Transition-Metal Complexes: Linking NMR to EPR.
Journal of Chemical Theory and Computation 10: 1489-1499, 2014.
Yamaguchi H., Šebera J., Kondo J., Oda S., Komuro T., Kawamura T., Dairaku T., Kondo Y., Okamoto I., Ono A., Burda J.V., Kojima C., Sychrovský V., Tanaka Y.:
The structure of metallo-DNA with consecutive thymine-Hg-II-thymine base pairs explains positive entropy for the metallo base pair formation.
Nucleic Acids Research 42: 4094-4099, 2014.