Jan Řezáč
Jan Řezáč
Researcher at Institute of Organic Chemistry and Biochemistry AS CR
Verified email at uochb.cas.cz
TitleCited byYear
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
5992011
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
2872009
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
2822011
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
2702011
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, 2009
2622009
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
2602013
Benzene dimer: high-level wave function and density functional theory calculations
M Pitonak, P Neogrady, J Rezac, P Jurecka, M Urban, P Hobza
Journal of Chemical Theory and Computation 4 (11), 1829-1834, 2008
2162008
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
1872012
Benchmark calculations of noncovalent interactions of halogenated molecules
J Řezáč, KE Riley, P Hobza
Journal of Chemical Theory and Computation, 0
187
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
1832010
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
1772013
Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications
J Řezáč, P Hobza
Chemical reviews 116 (9), 5038-5071, 2016
1672016
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
1582011
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
1412013
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
1322008
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
1262008
A reliable docking/scoring scheme based on the semiempirical quantum mechanical PM6-DH2 method accurately covering dispersion and H-bonding: HIV-1 protease with 22 ligands
J Fanfrlík, AK Bronowska, J Řezáč, O Přenosil, J Konvalinka, ...
The Journal of Physical Chemistry B 114 (39), 12666-12678, 2010
1132010
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
1122009
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
1002014
Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions
KE Riley, JA Platts, J Řezáč, P Hobza, JG Hill
The Journal of Physical Chemistry A 116 (16), 4159-4169, 2012
902012
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Articles 1–20