General atomic and molecular electronic structure system
Abstract A description of the ab initio quantum chemistry package GAMESS is presented. Chemical systems containing atoms through radon can be treated with wave functions ranging...
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7,136 publications
Naive Bayesian Classifier for Rapid Assignment of rRNA Sequences into the New Bacterial Taxonomy
ABSTRACT The Ribosomal Database Project (RDP) Classifier, a naïve Bayesian classifier, can rapidly and accurately classify bacterial 16S rRNA sequences into the new higher-orde...
MEGA11: Molecular Evolutionary Genetics Analysis Version 11
Abstract The Molecular Evolutionary Genetics Analysis (MEGA) software has matured to contain a large collection of methods and tools of computational molecular evolution. Here, ...
van der Waals Volumes and Radii
ADVERTISEMENT RETURN TO ISSUEArticleNEXTvan der Waals Volumes and RadiiA. BondiCite this: J. Phys. Chem. 1964, 68, 3, 441–451Publication Date (Print):March 1, 1964Publication Hi...
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
Langreth and Mehl (LM) and co-workers have developed a useful spin-density functional for the correlation energy of an electronic system. Here the LM functional is improved in t...
Environmental Applications of Semiconductor Photocatalysis
The civilian, commercial, and defense sectors of most advanced industrialized nations are faced with a tremendous set of environmental problems related to the remediation of haz...
Hybrid functionals based on a screened Coulomb potential
Hybrid density functionals are very successful in describing a wide range of molecular properties accurately. In large molecules and solids, however, calculating the exact (Hart...
Toward reliable density functional methods without adjustable parameters: The PBE0 model
We present an analysis of the performances of a parameter free density functional model (PBE0) obtained combining the so called PBE generalized gradient functional with a predef...
GROMACS: Fast, flexible, and free
Abstract This article describes the software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the University of Groningen, The Netherlands, in the...
A unified formulation of the constant temperature molecular dynamics methods
Three recently proposed constant temperature molecular dynamics methods by: (i) Nosé (Mol. Phys., to be published); (ii) Hoover et al. [Phys. Rev. Lett. 48, 1818 (1982)], and Ev...
Stochastic Relaxation, Gibbs Distributions, and the Bayesian Restoration of Images
We make an analogy between images and statistical mechanics systems. Pixel gray levels and the presence and orientation of edges are viewed as states of atoms or molecules in a ...