Pavel Hobza

Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications

Definition of the hydrogen bond (IUPAC Recommendations 2011)

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

Blue-Shifting Hydrogen Bonds

Noncovalent Interactions:  A Challenge for Experiment and Theory

Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

Structure, Energetics, and Dynamics of the Nucleic Acid Base Pairs:  Nonempirical<i>Ab Initio</i>Calculations

Defining the hydrogen bond: An account (IUPAC Technical Report)

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

Understanding of Assembly Phenomena by Aromatic−Aromatic Interactions:  Benzene Dimer and the Substituted Systems

Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with <i>ab initio</i> quantum mechanics calculations