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 | 715 | 2011 |

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 | 359 | 2011 |

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 | 333 | 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 | 326 | 2013 |

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 | 326 | 2009 |

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 | 270 | 2010 |

Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications J Řezáč, P Hobza Chemical reviews 116 (9), 5038-5071, 2016 | 246 | 2016 |

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 | 236 | 2008 |

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 | 228 | 2013 |

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 | 226 | 2012 |

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 | 210 | 2010 |

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 | 188 | 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 | 172 | 2013 |

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 | 150 | 2014 |

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 | 149 | 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 | 134 | 2008 |

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 | 127 | 2010 |

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 | 125 | 2009 |

A halogen-bonding correction for the semiempirical PM6 method J Řezáč, P Hobza Chemical Physics Letters 506 (4), 286-289, 2011 | 109 | 2011 |

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 | 107 | 2012 |