| Toward accurate conformational energies of smaller peptides and medium-sized macrocycles: MPCONF196 benchmark energy data set J Rezac, D Bím, O Gutten, L Rulisek Journal of chemical theory and computation 14 (3), 1254-1266, 2018 | 94 | 2018 |
| Beyond the classical thermodynamic contributions to hydrogen atom abstraction reactivity D Bím, M Maldonado-Domínguez, L Rulíšek, M Srnec Proceedings of the National Academy of Sciences 115 (44), E10287-E10294, 2018 | 84 | 2018 |
| Elucidating the mechanism of excited-state bond homolysis in nickel–bipyridine photoredox catalysts DA Cagan, D Bím, B Silva, NP Kazmierczak, BJ McNicholas, RG Hadt Journal of the American Chemical Society 144 (14), 6516-6531, 2022 | 53 | 2022 |
| Local electric fields as a natural switch of heme-iron protein reactivity D Bím, AN Alexandrova ACS catalysis 11 (11), 6534-6546, 2021 | 48 | 2021 |
| Cytosine radical cations: a gas‐phase study combining IRMPD spectroscopy, UVPD spectroscopy, ion–molecule reactions, and theoretical calculations M Lesslie, JT Lawler, A Dang, JA Korn, D Bím, V Steinmetz, P Maître, ... ChemPhysChem 18 (10), 1293-1301, 2017 | 32 | 2017 |
| Copper (II) and zinc (II) complexes of conformationally constrained polyazamacrocycles as efficient catalysts for RNA model substrate cleavage in aqueous solution at … D Bím, E Svobodová, V Eigner, L Rulíšek, J Hodačová Chemistry–A European Journal 22 (30), 10426-10437, 2016 | 28 | 2016 |
| Structural and computational basis for potent inhibition of glutamate carboxypeptidase II by carbamate-based inhibitors C Barinka, Z Novakova, N Hin, D Bím, DV Ferraris, B Duvall, G Kabarriti, ... Bioorganic & medicinal chemistry 27 (2), 255-264, 2019 | 27 | 2019 |
| Electrochemical carbon dioxide capture and concentration AM Zito, LE Clarke, JM Barlow, D Bím, Z Zhang, KM Ripley, CJ Li, ... Chemical Reviews 123 (13), 8069-8098, 2023 | 26 | 2023 |
| Accurate prediction of one-electron reduction potentials in aqueous solution by variable-temperature h-atom addition/abstraction methodology D Bím, L Rulíšek, M Srnec The Journal of Physical Chemistry Letters 7 (1), 7-13, 2016 | 25 | 2016 |
| Proton–Electron Transfer to the Active Site Is Essential for the Reaction Mechanism of Soluble Δ9-Desaturase D Bim, J Chalupsky, M Culka, EI Solomon, L Rulisek, M Srnec Journal of the American Chemical Society 142 (23), 10412-10423, 2020 | 24 | 2020 |
| Molecular design of redox carriers for electrochemical CO 2 capture and concentration JM Barlow, LE Clarke, Z Zhang, D Bím, KM Ripley, A Zito, FR Brushett, ... Chemical Society Reviews 51 (20), 8415-8433, 2022 | 22 | 2022 |
| Macrocycle conformational sampling by DFT-D3/COSMO-RS methodology O Gutten, D Bim, J Rezac, L Rulisek Journal of Chemical Information and Modeling 58 (1), 48-60, 2018 | 21 | 2018 |
| Preparation of (Pentafluorosulfanyl) benzenes by Direct Fluorination of Diaryldisulfides: Synthetic Approach and Mechanistic Aspects J Ajenjo, B Klepetářová, M Greenhall, D Bím, M Culka, L Rulíšek, P Beier Chemistry–A European Journal 25 (48), 11375-11382, 2019 | 19 | 2019 |
| Electrostatic regulation of blue copper sites D Bím, AN Alexandrova Chemical Science 12 (34), 11406-11413, 2021 | 18 | 2021 |
| Increase in solubility of poorly-ionizable pharmaceuticals by salt formation: A case of agomelatine sulfonates E Skořepová, D Bím, M Husak, J Klimes, A Chatziadi, L Ridvan, ... Crystal Growth & Design 17 (10), 5283-5294, 2017 | 18 | 2017 |
| Mono-and binuclear non-heme iron chemistry from a theoretical perspective TA Rokob, J Chalupský, D Bim, PC Andrikopoulos, M Srnec, L Rulíšek JBIC Journal of Biological Inorganic Chemistry 21, 619-644, 2016 | 18 | 2016 |
| Reactive mode composition factor analysis of transition states: The case of coupled electron–proton transfers M Maldonado-Domínguez, D Bím, R Fučík, R Čurík, M Srnec Physical Chemistry Chemical Physics 21 (45), 24912-24918, 2019 | 17 | 2019 |
| Radical reactions affecting polar groups in threonine peptide ions HTH Nguyen, PC Andrikopoulos, D Bím, L Rulisek, A Dang, F Turecek The Journal of Physical Chemistry B 121 (27), 6557-6569, 2017 | 14 | 2017 |
| Predicting effects of site-directed mutagenesis on enzyme kinetics by QM/MM and QM calculations: a case of glutamate carboxypeptidase II D Bím, M Navrátil, O Gutten, J Konvalinka, Z Kutil, M Culka, V Navrátil, ... The Journal of Physical Chemistry B 126 (1), 132-143, 2022 | 13 | 2022 |
| Computational electrochemistry as a reliable probe of experimentally elusive mononuclear nonheme iron species D Bím, L Rulíšek, M Srnec The Journal of Physical Chemistry C 122 (20), 10773-10782, 2018 | 13 | 2018 |
