Jan Řezáč

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

B. Hourahine, Bálint Aradi, Volker Blüm et al. · The Journal of Chemical Physics · 2020 · 1.1K citations · Full text

Quantum Dynamic, Engineering, Material Simulation +21

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

Jan Řezáč, Kevin E. Riley, Pavel Hobza · Journal of Chemical Theory and Computation · 2011 · 981 citations · Full text

Well-balanced Database, Molecular Biology, Computational Chemistry +18

Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods

Jan Řezáč, Pavel Hobza · Journal of Chemical Theory and Computation · 2011 · 528 citations

Engineering, Computational Chemistry, Chemistry +17

Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?

Jan Řezáč, Pavel Hobza · Journal of Chemical Theory and Computation · 2013 · 466 citations

Excitation Series Truncation, Frozen Core Approximation, Gold Standard +15

Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine

Kevin E. Riley, Jane S. Murray, Jindřich Fanfrlík et al. · Journal of Molecular Modeling · 2011 · 398 citations

Halogen Bond Tunability, Engineering, Chemical Bond +8