Modelling of graphene functionalization
Pykal, Martin, Jure ka, Petr, Karlický, František, Otyepka, Michal
Published in Physical chemistry chemical physics : PCCP (07.03.2016)
Published in Physical chemistry chemical physics : PCCP (07.03.2016)
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Journal Article
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
Jurečka, Petr, Černý, Jiří, Hobza, Pavel, Salahub, Dennis R.
Published in Journal of computational chemistry (30.01.2007)
Published in Journal of computational chemistry (30.01.2007)
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Journal Article
Extensions and applications of the A24 data set of accurate interaction energies
Řezáč, Jan, Dubecký, Matúš, Jurečka, Petr, Hobza, Pavel
Published in Physical chemistry chemical physics : PCCP (01.01.2015)
Published in Physical chemistry chemical physics : PCCP (01.01.2015)
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Journal Article
Conformational energies and equilibria of cyclic dinucleotides in vacuo and in solution: computational chemistry vs. NMR experiments
Gutten, Ondrej, Jurečka, Petr, Aliakbar Tehrani, Zahra, Buděšínský, Miloš, Řezáč, Jan, Rulíšek, Lubomír
Published in Physical chemistry chemical physics : PCCP (28.03.2021)
Published in Physical chemistry chemical physics : PCCP (28.03.2021)
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Journal Article
Electric quadrupole moment of graphene and its effect on intermolecular interactions
Kocman, Mikuláš, Pykal, Martin, Jure ka, Petr
Published in Physical chemistry chemical physics : PCCP (21.02.2014)
Published in Physical chemistry chemical physics : PCCP (21.02.2014)
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Journal Article
The DNA and RNA sugar-phosphate backbone emerges as the key player. An overview of quantum-chemical, structural biology and simulation studies
SPONER, Jiří, MLADEK, Arnost, SPONER, Judit E, SVOZIL, Daniel, ZGARBOVA, Marie, BANAS, Pavel, JURECKA, Petr, OTYEPKA, Michal
Published in Physical chemistry chemical physics : PCCP (28.11.2012)
Published in Physical chemistry chemical physics : PCCP (28.11.2012)
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Journal Article
Choosing a density functional for modeling adsorptive hydrogen storage: reference quantum mechanical calculations and a comparison of dispersion-corrected density functionals
Kocman, Mikuláš, Jurečka, Petr, Dubecký, Matúš, Otyepka, Michal, Cho, Yeonchoo, Kim, Kwang S
Published in Physical chemistry chemical physics : PCCP (07.03.2015)
Published in Physical chemistry chemical physics : PCCP (07.03.2015)
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Journal Article
On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level
Dabkowska, Iwona, Jurecka, Petr, Hobza, Pavel
Published in The Journal of chemical physics (22.05.2005)
Published in The Journal of chemical physics (22.05.2005)
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Journal Article
Resolution of Identity Density Functional Theory Augmented with an Empirical Dispersion Term (RI-DFT-D): A Promising Tool for Studying Isolated Small Peptides
Černý, Jiří, Jurečka, Petr, Hobza, Pavel, Valdés, Haydée
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.02.2007)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.02.2007)
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Journal Article
Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions
Morgado, Claudio A, Jurecka, Petr, Svozil, Daniel, Hobza, Pavel, Sponer, Jirí
Published in Physical chemistry chemical physics : PCCP (01.01.2010)
Published in Physical chemistry chemical physics : PCCP (01.01.2010)
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Journal Article
Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations
ZGARBOVA, Marie, OTYEPKA, Michal, PONER, Jiří S, HOBZA, Pavel, JURECKA, Petr
Published in Physical chemistry chemical physics : PCCP (01.01.2010)
Published in Physical chemistry chemical physics : PCCP (01.01.2010)
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Journal Article
On the Use of Molecular Dynamics Simulations for Probing Allostery through DNA
Drsata, Tomás, Zgarbová, Marie, Jurecka, Petr, Sponer, Jirí, Lankas, Filip
Published in Biophysical journal (23.02.2016)
Published in Biophysical journal (23.02.2016)
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Journal Article
Theoretical studies of RNA catalysis: Hybrid QM/MM methods and their comparison with MD and QM
Banáš, Pavel, Jurečka, Petr, Walter, Nils G., Šponer, Jiří, Otyepka, Michal
Published in Methods (San Diego, Calif.) (01.10.2009)
Published in Methods (San Diego, Calif.) (01.10.2009)
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Journal Article
RNA Structural Dynamics As Captured by Molecular Simulations: A Comprehensive Overview
Šponer, Jiří, Bussi, Giovanni, Krepl, Miroslav, Banáš, Pavel, Bottaro, Sandro, Cunha, Richard A, Gil-Ley, Alejandro, Pinamonti, Giovanni, Poblete, Simón, Jurečka, Petr, Walter, Nils G, Otyepka, Michal
Published in Chemical reviews (25.04.2018)
Published in Chemical reviews (25.04.2018)
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