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Jan Řezáč
Jan Řezáč
Researcher at Institute of Organic Chemistry and Biochemistry AS CR
Verified email at uochb.cas.cz
Title
Cited by
Cited by
Year
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
9672011
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
B Hourahine, B Aradi, V Blum, F Bonafé, A Buccheri, C Camacho, ...
The Journal of chemical physics 152 (12), 2020
7352020
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
5182011
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
4492013
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
4122011
Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications
J Řezáč, P Hobza
Chemical reviews 116 (9), 5038-5071, 2016
4082016
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
4022009
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
3382013
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
3192010
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
2992012
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
2742008
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
2652010
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
2542014
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
2422011
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
2052013
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
1792008
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
1622008
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
1582009
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
1562013
Cuby: An integrative framework for computational chemistry
J Řezáč
Journal of Computational Chemistry 37 (13), 1230-1237, 2016
1522016
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