<i>Ab initio</i>molecular dynamics for liquid metals
We present ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local-d...
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Comparison of simple potential functions for simulating liquid water
Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble at 25 °C and 1 atm using six of the simpler intermolecular potential functions for t...
The Protein Data Bank
The Protein Data Bank (PDB; http://www.rcsb.org/pdb/ ) is the single worldwide archive of structural data of biological macromolecules. This paper describes the goals of the PDB...
KEGG: Kyoto Encyclopedia of Genes and Genomes
KEGG (Kyoto Encyclopedia of Genes and Genomes) is a knowledge base for systematic analysis of gene functions, linking genomic information with higher order functional informatio...
Equation of State Calculations by Fast Computing Machines
A general method, suitable for fast computing machines, for investigating such properties as equations of state for substances consisting of interacting individual molecules is ...
KEGG: Kyoto Encyclopedia of Genes and Genomes
Kyoto Encyclopedia of Genes and Genomes (KEGG) is a knowledge base for systematic analysis of gene functions in terms of the networks of genes and molecules. The major component...
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
In the past, basis sets for use in correlated molecular calculations have largely been taken from single configuration calculations. Recently, Almlöf, Taylor, and co-workers hav...
Molecular dynamics with coupling to an external bath
In molecular dynamics (MD) simulations the need often arises to maintain such parameters as temperature or pressure rather than energy and volume, or to impose gradients for stu...
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
Abstract 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 p...
Preparation of Graphitic Oxide
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTPreparation of Graphitic OxideWilliam S. Hummers Jr. and Richard E. OffemanCite this: J. Am. Chem. Soc. 1958, 80, 6, 1339Publication ...
Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems
An N⋅log(N) method for evaluating electrostatic energies and forces of large periodic systems is presented. The method is based on interpolation of the reciprocal space Ewald su...