London dispersion in molecular chemistry—reconsidering steric effects
JP Wagner, PR Schreiner - Angewandte Chemie International …, 2015 - Wiley Online Library
London dispersion, which constitutes the attractive part of the famous van der Waals
potential, has long been underappreciated in molecular chemistry as an important element …
potential, has long been underappreciated in molecular chemistry as an important element …
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
Electron dispersion forces play a crucial role in determining the structure and properties of
biomolecules, molecular crystals, and many other systems. However, an accurate …
biomolecules, molecular crystals, and many other systems. However, an accurate …
[HTML][HTML] CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
Random-phase approximation and its applications in computational chemistry and materials science
The random-phase approximation (RPA) as an approach for computing the electronic
correlation energy is reviewed. After a brief account of its basic concept and historical …
correlation energy is reviewed. After a brief account of its basic concept and historical …
A benchmark for non-covalent interactions in solids
A benchmark for non-covalent interactions in solids (C21) based on the experimental
sublimation enthalpies and geometries of 21 molecular crystals is presented. Thermal and …
sublimation enthalpies and geometries of 21 molecular crystals is presented. Thermal and …
Many-body van der Waals interactions in molecules and condensed matter
This work reviews the increasing evidence that many-body van der Waals (vdW) or
dispersion interactions play a crucial role in the structure, stability and function of a wide …
dispersion interactions play a crucial role in the structure, stability and function of a wide …
Predicting organic crystal lattice energies with chemical accuracy
A fast, fragment-based hybrid many-body interaction model is used to optimize the structures
of five small-molecule organic crystals (with fixed experimental lattice parameters) and …
of five small-molecule organic crystals (with fixed experimental lattice parameters) and …
Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem
Interatomic pairwise methods are currently among the most popular and accurate ways to
include dispersion energy in density functional theory calculations. However, when applied …
include dispersion energy in density functional theory calculations. However, when applied …
Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications
Evolutionary crystal structure prediction proved to be a powerful approach for studying a
wide range of materials. Here we present a specifically designed algorithm for the prediction …
wide range of materials. Here we present a specifically designed algorithm for the prediction …
calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods
In a recent paper [Nguyen, Phys. Rev. B 85, 081101 (R)(2012) PRBMDO 1098-0121
10.1103/PhysRevB. 85.081101] we presented an approach to evaluate quasiparticle …
10.1103/PhysRevB. 85.081101] we presented an approach to evaluate quasiparticle …