• Publications
  • Influence
Functionalization of graphene: covalent and non-covalent approaches, derivatives and applications.
Approaches, Derivatives and Applications Vasilios Georgakilas,† Michal Otyepka,‡ Athanasios B. Bourlinos,‡ Vimlesh Chandra, Namdong Kim, K. Christian Kemp, Pavel Hobza,‡,§,⊥ Radek Zboril,*,‡ andExpand
  • 2,596
  • 28
  • PDF
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.
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
  • 1,315
  • 17
Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes.
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 PM6Expand
  • 230
  • 9
Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
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 correlationExpand
  • 768
  • 8
Blue-Shifting Hydrogen Bonds.
  • 1,240
  • 7
Definition of the hydrogen bond (IUPAC Recommendations 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 someExpand
  • 936
  • 7
  • PDF
Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories.
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
  • 622
  • 7
Accurate interaction energies of hydrogen-bonded nucleic acid base pairs.
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 ofExpand
  • 331
  • 7
  • PDF
Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods.
  • J. Řezáč, P. Hobza
  • Physics, Medicine
  • Journal of chemical theory and computation
  • 10 January 2012
Semiempirical quantum mechanical methods with corrections for noncovalent interactions, namely dispersion and hydrogen bonds, reach an accuracy comparable to much more expensive methods while beingExpand
  • 258
  • 7
A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods.
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 thisExpand
  • 198
  • 6
...
1
2
3
4
5
...