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ADVERTISEMENT RETURN TO ISSUEArticleNEXTvan der Waals Volumes and RadiiA. BondiCite this: J. Phys. Chem. 1964, 68, 3, 441–451Publication Date (Print):March 1, 1964Publication History Published online1 May 2002Published...

Materias / palabras clave: Graphene; van der Waals force; Heterojunction; Silicene; Nanotechnology; Monolayer; Materials science; Hexagonal boron nitride; Fabrication; Chemical physics; Condensed matter physics; Chemistry

Materias / palabras clave: Van der Waals, Johannes Diderik; Molecular theory; Teoría molecular

Adequate initial configurations for molecular dynamics simulations consist of arrangements of molecules distributed in space in such a way to approximately represent the system's overall structure. In order that the simu...

Molecular structure does not easily identify the intricate noncovalent interactions that govern many areas of biology and chemistry, including design of new materials and drugs. We develop an approach to detect noncovale...

A new density functional (DF) of the generalized gradient approximation (GGA) type for general chemistry applications termed B97-D is proposed. It is based on Becke's power-series ansatz from 1997 and is explicitly param...

It is shown by an extensive benchmark on molecular energy data that the mathematical form of the damping function in DFT-D methods has only a minor impact on the quality of the results. For 12 different functionals, a st...

Abstract: We present the derivation of a new molecular mechanical force field for simulating the structures, conformational energies, and interaction energies of proteins, nucleic acids, and many related organic molecule...