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- Publications
- Influence
Functionalization of graphene: covalent and non-covalent approaches, derivatives and applications.
- V. Georgakilas, M. Otyepka, +6 authors K. Kim
- Medicine, Chemistry
- Chemical reviews
- 25 September 2012
Approaches, Derivatives and Applications Vasilios Georgakilas,† Michal Otyepka,‡ Athanasios B. Bourlinos,‡ Vimlesh Chandra, Namdong Kim, K. Christian Kemp, Pavel Hobza,‡,§,⊥ Radek Zboril,*,‡ and… Expand
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs.
- P. Jurečka, J. Šponer, J. Černý, P. Hobza
- Physics, Medicine
- Physical chemistry chemical physics : PCCP
- 19 April 2006
MP2 and CCSD(T) complete basis set (CBS) limit interaction energies and geometries for more than 100 DNA base pairs, amino acid pairs and model complexes are for the first time presented together.… Expand
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
- Chemistry, Medicine
- Journal of chemical theory and computation
- 26 May 2009
Because of its construction and parametrization for more than 80 elements, the semiempirical quantum chemical PM6 method is superior to other similar methods. Despite its advantages, however, the PM6… Expand
Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
- M. Elstner, P. Hobza, T. Frauenheim, S. Suhai, E. Kaxiras
- Chemistry
- 12 March 2001
We extend an approximate density functional theory (DFT) method for the description of long-range dispersive interactions which are normally neglected by construction, irrespective of the correlation… Expand
Definition of the hydrogen bond (IUPAC Recommendations 2011)
- E. Arunan, G. Desiraju, +11 authors David J. Nesbitt
- Chemistry
- 8 July 2011
A novel definition for the hydrogen bond is recommended here. It takes into account the theoretical and experimental knowledge acquired over the past century. This definition insists on some… Expand
Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories.
- K. Riley, M. Pitonák, P. Jurečka, P. Hobza
- Physics, Medicine
- Chemical reviews
- 20 May 2010
More than 20 years ago, we published in Chemical Reviews a paper entitled “Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical Calculations of Interaction Energy:… Expand
Accurate interaction energies of hydrogen-bonded nucleic acid base pairs.
- J. Šponer, P. Jurečka, P. Hobza
- Chemistry, Medicine
- Journal of the American Chemical Society
- 23 July 2004
Hydrogen-bonded nucleic acids base pairs substantially contribute to the structure and stability of nucleic acids. The study presents reference ab initio structures and interaction energies of… Expand
Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods.
Semiempirical quantum mechanical methods with corrections for noncovalent interactions, namely dispersion and hydrogen bonds, reach an accuracy comparable to much more expensive methods while being… Expand
A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods.
- Martin Korth, M. Pitonák, J. Řezáč, P. Hobza
- Chemistry, Medicine
- Journal of chemical theory and computation
- 12 January 2010
Semiempirical methods could offer a feasible compromise between ab initio and empirical approaches for the calculation of large molecules with biological relevance. A key problem for attempts in this… Expand
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