Gutten, O.; Bím, D.; Rezác, J.; Rulíšek, L.:
Macrocycle Conformational Sampling by DFT-D3/COSMO-RS Methodology.
Journal of Chemical Information and Modeling 58: 48-60, 2018.

Andris, E.; Andrikopoulos, P. C.; Schulz, J.; Turek, J.; Ružicka, A.; Roithová, J.; Rulíšek, L.:
Aurophilic Interactions in [(L)AuCl]…[(L’)AuCl] Dimers: Calibration by Experiment and Theory.
Journal of the American Chemical Society 140: 2316-2325, 2018.

Dang, A.; Shaffer, C. J.; Bím, D.; Lawler, J.; Lesslie, M.; Ryzhov, V.; Tureček, F.:
Near-UV Water Splitting by Cu, Ni, and Co Complexes in the Gas Phase.
Journal of Physical Chemistry C 122: 2069-2078, 2018.

Jaroš, A., Badri, Z., Bora, P. L., Bonab, E. F., Marek, R., Straka, M., Foroutan-Nejad, C.:
How Does a Container Affect Acidity of its Content: Charge‐Depletion Bonding Inside Fullerenes.
Chemistry - A European Journal 24: 4245-4249, 2018.

Rezác, J.; Bím, D.; Gutten, O.; Rulíšek, L.:
Toward Accurate Conformational Energies of Smaller Peptides and Medium-Sized Macrocycles: MPCONF196 Benchmark Energy Data Set.
Journal of Chemical Theory and Computation 14: 1254-1266, 2018.

Jaklová Dytrtová, J., Straka, M., Bělonožníková, K., Jakl, M., Ryšlavá, H.:
Does resveratrol retain its antioxidative properties in wine? Redox behaviour of resveratrol in the presence of Cu(II) and tebuconazole.
Food Chemistry 262: 221-225, 2018.

Bím, D.; Rulíšek, L.; Srnec, M.:
Computational Electrochemistry as a Reliable Probe of Experimentally Elusive Mononuclear Nonheme Iron Species.
Journal of Physical Chemistry C 122: 10773-10782, 2018.

Vícha, J., Komorovsky, S., Repisky, M., Marek, R., Straka, M.:
Relativistic Spin-Orbit Heavy Atom on the Light Atom NMR Chemical Shifts: General Trends Across the Periodic Table Explained.
Journal of Chemical Theory and Computation 14: 3025-3039, 2018.

Nguyen, H. T. H.; Andrikopoulos, P. C.; Rulíšek, L.; Shaffer, C. J.; Turecek, F.:
Photodissociative Cross-Linking of Non-covalent Peptide-Peptide Ion Complexes in the Gas Phase.
Journal of American Society for Mass Spectrometry 29: 1706-1720, 2018.

Foroutan-Nejad, C., Straka, M., Fernandez, I., Frenking, G.:
Buckyball Difluoride F-2(-)@C-60(+)-A Single-Molecule Crystal.
Angewandte Chemie - International Edition 57: 13931-13934, 2018.

Bím, D.; Maldonado-Domínguez, M.; Rulíšek, L.; Srnec, M.:
Beyond the Classsical Thermodynamic Contributions to H-Atom Abstraction Reactivity.
Proceedings of the National Academy of Sciences of the United States of America 115: 10287-10294, 2018