Computer modeling of halogen bonds and other σ-hole interactions
MH Kolar, P Hobza - Chemical reviews, 2016 - ACS Publications
In the field of noncovalent interactions a new paradigm has recently become popular. It
stems from the analysis of molecular electrostatic potentials and introduces a label, which …
stems from the analysis of molecular electrostatic potentials and introduces a label, which …
Stabilizing and modulating color by copigmentation: Insights from theory and experiment
Natural anthocyanin pigments/dyes and phenolic copigments/co-dyes form noncovalent
complexes, which stabilize and modulate (in particular blue, violet, and red) colors in …
complexes, which stabilize and modulate (in particular blue, violet, and red) colors in …
S66: A well-balanced database of benchmark interaction energies relevant to biomolecular structures
With numerous new quantum chemistry methods being developed in recent years and the
promise of even more new methods to be developed in the near future, it is clearly critical …
promise of even more new methods to be developed in the near future, it is clearly critical …
Benchmark calculations of interaction energies in noncovalent complexes and their applications
J Rezac, P Hobza - Chemical reviews, 2016 - ACS Publications
Data sets of benchmark interaction energies in noncovalent complexes are an important tool
for quantifying the accuracy of computational methods used in this field, as well as for the …
for quantifying the accuracy of computational methods used in this field, as well as for the …
Assessment of the performance of the M05− 2X and M06− 2X exchange-correlation functionals for noncovalent interactions in biomolecules
The highly parametrized, empirical exchange-correlation functionals, M05− 2X and M06−
2X, developed by Zhao and Truhlar have been shown to describe noncovalent interactions …
2X, developed by Zhao and Truhlar have been shown to describe noncovalent interactions …
Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories
KE Riley, M Pitonák, P Jurecka, P Hobza - Chemical Reviews, 2010 - ACS Publications
More than 20 years ago, we published in Chemical ReViews a paper entitled
“Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical …
“Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical …
Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and …
A systematic study of techniques for treating noncovalent interactions within the
computationally efficient density functional theory (DFT) framework is presented through …
computationally efficient density functional theory (DFT) framework is presented through …
Quantum information and algorithms for correlated quantum matter
Discoveries in quantum materials, which are characterized by the strongly quantum-
mechanical nature of electrons and atoms, have revealed exotic properties that arise from …
mechanical nature of electrons and atoms, have revealed exotic properties that arise from …
Halogen bonds: Benchmarks and theoretical analysis
We carried out an extensive survey of wave function and DFT methods to test their accuracy
on geometries and dissociation energies of halogen bonds (XB). For that purpose, we built …
on geometries and dissociation energies of halogen bonds (XB). For that purpose, we built …
Modeling polymorphic molecular crystals with electronic structure theory
GJO Beran - Chemical reviews, 2016 - ACS Publications
Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals,
organic semiconductor materials, foods, and many other applications. Electronic structure …
organic semiconductor materials, foods, and many other applications. Electronic structure …