| S66: A well-balanced database of benchmark interaction energies relevant to biomolecular structures J Řezáč, KE Riley, P Hobza Journal of chemical theory and computation 7 (8), 2427-2438, 2011 | 991 | 2011 |
| DFTB+, a software package for efficient approximate density functional theory based atomistic simulations B Hourahine, B Aradi, V Blum, F Bonafe, A Buccheri, C Camacho, ... The Journal of chemical physics 152 (12), 2020 | 819 | 2020 |
| Advanced corrections of hydrogen bonding and dispersion for semiempirical quantum mechanical methods J Řezáč, P Hobza Journal of Chemical Theory and Computation 8 (1), 141-151, 2011 | 533 | 2011 |
| Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD (T) at the Complete Basis Set Limit? J Řezáč, P Hobza Journal of Chemical Theory and Computation 9 (5), 2151-2155, 2013 | 456 | 2013 |
| Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications J Řezáč, P Hobza Chemical reviews 116 (9), 5038-5071, 2016 | 419 | 2016 |
| Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine KE Riley, JS Murray, J Fanfrlík, J Řezáč, RJ Solá, MC Concha, FM Ramos, ... Journal of Molecular Modeling 17 (12), 3309-3318, 2011 | 416 | 2011 |
| Semiempirical quantum chemical PM6 method augmented by dispersion and H-bonding correction terms reliably describes various types of noncovalent complexes J Řezáč, J Fanfrlík, D Salahub, P Hobza Journal of Chemical Theory and Computation 5 (7), 1749-1760, 2009 | 408 | 2009 |
| Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes R Sedlak, T Janowski, M Pitoňák, J Řezáč, P Pulay, P Hobza Journal of Chemical Theory and Computation 9 (8), 3364-3374, 2013 | 344 | 2013 |
| A transferable H-bonding correction for semiempirical quantum-chemical methods M Korth, M Pitonak, J Rezac, P Hobza Journal of chemical theory and computation 6 (1), 344-352, 2010 | 321 | 2010 |
| Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules J Řezáč, KE Riley, P Hobza Journal of Chemical Theory and Computation 8 (11), 4285-4292, 2012 | 308 | 2012 |
| Benzene dimer: high-level wave function and density functional theory calculations M Pitonak, P Neogrády, J Rezac, P Jurecka, M Urban, P Hobza Journal of chemical theory and computation 4 (11), 1829-1834, 2008 | 278 | 2008 |
| Comparative study of selected wave function and density functional methods for noncovalent interaction energy calculations using the extended S22 data set L Gráfová, M Pitoňák, J Řezáč, P Hobza Journal of Chemical Theory and Computation 6 (8), 2365-2376, 2010 | 270 | 2010 |
| Parameterization of the DFTB3 Method for Br, Ca, Cl, F, I, K, and Na in Organic and Biological Systems M Kubillus, T Kubař, M Gaus, J Řezáč, M Elstner Journal of Chemical Theory and Computation 11 (1), 332-342, 2014 | 266 | 2014 |
| Extensions of the S66 data set: More accurate interaction energies and angular-displaced nonequilibrium geometries J Řezáč, KE Riley, P Hobza Journal of Chemical Theory and Computation 7 (11), 3466-3470, 2011 | 247 | 2011 |
| Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds KE Riley, JS Murray, J Fanfrlík, J Řezáč, RJ Solá, MC Concha, FM Ramos, ... Journal of molecular modeling 19 (11), 4651-4659, 2013 | 207 | 2013 |
| Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field H Valdes, K Pluháčková, M Pitonák, J Řezáč, P Hobza Physical Chemistry Chemical Physics 10 (19), 2747-2757, 2008 | 181 | 2008 |
| Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www. begdb. com): A Users Manual and Examples J Řezáč, P Jurečka, KE Riley, J Černý, H Valdes, K Pluháčková, K Berka, ... Collection of Czechoslovak Chemical Communications 73 (10), 1261-1270, 2008 | 165 | 2008 |
| On the performance of the semiempirical quantum mechanical PM6 and PM7 methods for noncovalent interactions J Hostaš, J Řezáč, P Hobza Chemical Physics Letters 568, 161-166, 2013 | 162 | 2013 |
| Design of HIV protease inhibitors based on inorganic polyhedral metallacarboranes P Řezáčová, J Pokorná, J Brynda, M Kožíšek, P Cígler, M Lepšík, ... Journal of medicinal chemistry 52 (22), 7132-7141, 2009 | 160 | 2009 |
| Cuby: An integrative framework for computational chemistry J Řezáč Journal of Computational Chemistry 37 (13), 1230-1237, 2016 | 158 | 2016 |
Jindrich FanfrlikResearcher at Institute of Organic Chemistry and Biochemistry of the CAS在 uochb.cas.cz 的电子邮件经过验证
