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 …
Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability
T Schwabe, S Grimme - Physical Chemistry Chemical Physics, 2007 - pubs.rsc.org
The objective of this work is the further systematic improvement of the accuracy of Double-
Hybrid Density Functionals (DHDF) that add non-local electron correlation effects to a …
Hybrid Density Functionals (DHDF) that add non-local electron correlation effects to a …
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 …
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 …
Wavefunction methods for noncovalent interactions
Noncovalent interactions remain poorly understood despite their importance to
supramolecular chemistry, biochemistry, and materials science. They are an ideal target for …
supramolecular chemistry, biochemistry, and materials science. They are an ideal target for …
DSD-BLYP: A general purpose double hybrid density functional including spin component scaling and dispersion correction
We present a general purpose double-hybrid DFT parametrization based on the BLYP
functional, spin-component scaled (SCS) MP2-like correlation and a dispersion correction …
functional, spin-component scaled (SCS) MP2-like correlation and a dispersion correction …
An assessment of theoretical methods for nonbonded interactions: Comparison to complete basis set limit coupled-cluster potential energy curves for the benzene …
CD Sherrill, T Takatani… - The Journal of Physical …, 2009 - ACS Publications
Large, correlation-consistent basis sets have been used to very closely approximate the
coupled-cluster singles, doubles, and perturbative triples [CCSD (T)] complete basis set …
coupled-cluster singles, doubles, and perturbative triples [CCSD (T)] complete basis set …
Effects of heteroatoms on aromatic π− π interactions: benzene− pyridine and pyridine dimer
Heteroatoms are found in many noncovalent complexes which are of biological importance.
The effect of heteroatoms on π− π interactions is assessed via highly accurate quantum …
The effect of heteroatoms on π− π interactions is assessed via highly accurate quantum …
Basis set consistent revision of the S22 test set of noncovalent interaction energies
T Takatani, EG Hohenstein, M Malagoli… - The Journal of …, 2010 - pubs.aip.org
The S22 test set of interaction energies for small model complexes [Phys. Chem. Chem.
Phys. 8, 1985 (2006)] has been very valuable for benchmarking new and existing methods …
Phys. 8, 1985 (2006)] has been very valuable for benchmarking new and existing methods …