2008 |
7 | EE | Haydée Valdés,
Vojtech Klusák,
Michal Pitonák,
Otto Exner,
Ivo Starý,
Pavel Hobza,
Lubomír Rulísek:
Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: [n]helicenes and Phe-Gly-Phe tripeptide.
Journal of Computational Chemistry 29(6): 861-870 (2008) |
2007 |
6 | EE | Petr Jurecka,
Jirí Cerný,
Pavel Hobza,
Dennis R. Salahub:
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations.
Journal of Computational Chemistry 28(2): 555-569 (2007) |
2003 |
5 | EE | Filip Ryjáek,
Tomá Kuba,
Pavel Hobza:
New parameterization of the Cornell et al. empirical force field covering amino group nonplanarity in nucleic acid bases.
Journal of Computational Chemistry 24(15): 1891-1902 (2003) |
1997 |
4 | EE | Pavel Hobza,
Martin Kabelác,
Jirí Sponer,
Petr Mejzlík,
Jiri Vondrásek:
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.
Journal of Computational Chemistry 18(9): 1136-1150 (1997) |
1996 |
3 | EE | Jirí Sponer,
Jerzy Leszczynski,
Pavel Hobza:
Base stacking in cytosine dimer. A comparison of correlated ab initio calculations with three empirical potential models and density functional theory calculations.
Journal of Computational Chemistry 17(7): 841-850 (1996) |
1995 |
2 | | Pavel Hobza,
Jirí Sponer,
Tomas Reschel:
Density Functional Theory and Moleculer Clusters.
Journal of Computational Chemistry 16(11): 1315-1325 (1995) |
1994 |
1 | | Andrea Dorigo,
Paul von Ragué Schleyer,
Pavel Hobza:
The Structures of LiNC, NaNC, and KNC: Potential Energy Surface for the Orbiting Motion of the Metal Cation around the CN Group.
Journal of Computational Chemistry 15(3): 322-332 (1994) |