The Structures of LiNC, NaNC, and KNC: Potential Energy Surface for the Orbiting Motion of the Metal Cation around the CN Group. - Andrea Dorigo; Paul von Ragué Schleyer; Pavel Hobza (J. Comput. Chem., 1994)

Density Functional Theory and Moleculer Clusters. - Pavel Hobza; Jirí Sponer; Tomas Reschel (J. Comput. Chem., 1995)

Base stacking in cytosine dimer. A comparison of correlated ab initio calculations with three empirical potential models and density functional theory calculations. - Jirí Sponer; Jerzy Leszczynski; Pavel Hobza (J. Comput. Chem., 1996)

Performance of empirical potentials (AMBER, CFF95, CVFF, CHARMM, OPLS, POLTEV), semiempirical quantum chemical methods (AM1, MNDO/M, PM3), and ab initio Hartree-Fock method for interaction of DNA bases: Comparison with nonempirical beyond Hartree-Fock results. - Pavel Hobza; Martin Kabelác; Jirí Sponer; Petr Mejzlík; Jirí Vondrásek (J. Comput. Chem., 1997)

New parameterization of the Cornell et al. empirical force field covering amino group nonplanarity in nucleic acid bases. - Filip Ryjáek; Tomá Kuba; Pavel Hobza (J. Comput. Chem., 2003)

Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations. - Petr Jurecka; Jirí Cerný; Pavel Hobza; Dennis R. Salahub (J. Comput. Chem., 2007)

Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: [n]helicenes and Phe-Gly-Phe tripeptide. - Haydée Valdés; Vojtech Klusák; Michal Pitonák; Otto Exner; Ivo Starý; Pavel Hobza; Lubomír Rulísek (J. Comput. Chem., 2008)

Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors. - Petr Dobes; Jindrich Fanfrlík; Jan Rezác; Michal Otyepka; Pavel Hobza (J. Comput. Aided Mol. Des., 2011)

The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study. - Adélia J. A. Aquino; Dana Nachtigallova; Pavel Hobza; Donald G. Truhlar; Christof Hättig; Hans Lischka (J. Comput. Chem., 2011)

Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexes. - Jan Rezác; Kevin E. Riley; Pavel Hobza (J. Comput. Chem., 2012)

SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses. - Adam Pecina; Susanta Haldar; Jindrich Fanfrlík; René Meier 002; Jan Rezác; Martin Lepsík; Pavel Hobza (J. Chem. Inf. Model., 2017)

The unusual stability of H-bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments. - Rabindranath Lo; Anna Masínová; Maximilián Lamanec; Dana Nachtigallova; Pavel Hobza (J. Comput. Chem., 2023)

Impact of dielectric constant of solvent on the formation of transition metal-ammine complexes. - Debashree Manna; Rabindranath Lo; Vijay Madhav Miriyala; Dana Nachtigallova; Zdenek Trávnícek; Pavel Hobza (J. Comput. Chem., 2024)