An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis
about
Systematic optimization of long-range corrected hybrid density functionalsCurrent status of the AMOEBA polarizable force fieldAutomated conformational energy fitting for force-field development.Development of a glycoconjugate vaccine to prevent invasive Salmonella Typhimurium infections in sub-Saharan Africa.Polarizable Simulations with Second order Interaction Model (POSSIM) force field: Developing parameters for alanine peptides and protein backbone.Probing the structural and dynamical properties of liquid water with models including non-local electron correlation.Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory.Native like helices in a specially designed β peptide in the gas phase.Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism.The 1,4-phenylenediisocyanide dimer: gas-phase properties and insights into organic self-assembled monolayers.Dispersion-oriented soft interaction in a frustrated Lewis pair and the entropic encouragement effect in its formation.Approaching the complete-basis limit with a truncated many-body expansion.Symmetry breaking in benzene and larger aromatic molecules within generalized valence bond coupled cluster methods.An effective energy gradient expression for divide-and-conquer second-order Møller-Plesset perturbation theory.Long-range corrected double-hybrid density functionals.Analytical gradients for tensor hyper-contracted MP2 and SOS-MP2 on graphical processing units.Quantum molecular motion in the mixed ion-radical complex, [(H2O)(H2S)]().Substituent-controlled reactivity in the Nazarov cyclisation of allenyl vinyl ketones.Analytic energy gradients for orbital-optimized MP3 and MP2.5 with the density-fitting approximation: An efficient implementation.Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation.Communication: Multiple-timestep ab initio molecular dynamics with electron correlation.Density functional theory with fractional orbital occupations.MPI/OpenMP hybrid parallel algorithm for resolution of identity second-order Møller-Plesset perturbation calculation of analytical energy gradient for massively parallel multicore supercomputers.Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes.Low-scaling first-order properties within second-order Møller-Plesset perturbation theory using Cholesky decomposed density matrices.Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation.Forces and stress in second order Møller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach.Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: an efficient implementation for the density-fitted second-order Møller-Plesset perturbation theory.Application of second-order Møller-Plesset perturbation theory with resolution-of-identity approximation to periodic systems.Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: geometry optimization and spin-state energetics of a ruthenium nitrosyl complex.Analytical energy gradients for second-order multireference perturbation theory using density fitting.Orbital-optimized opposite-spin scaled second-order correlation: an economical method to improve the description of open-shell molecules.Quantum chemical study of the enzymatic repair of T(6-4)C/C(6-4)T UV-photolesions by DNA photolyases.Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories
P2860
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P2860
An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis
description
2007 nî lūn-bûn
@nan
2007 թուականի Ապրիլին հրատարակուած գիտական յօդուած
@hyw
2007 թվականի ապրիլին հրատարակված գիտական հոդված
@hy
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
name
An improved algorithm for anal ...... eptide conformational analysis
@ast
An improved algorithm for anal ...... eptide conformational analysis
@en
type
label
An improved algorithm for anal ...... eptide conformational analysis
@ast
An improved algorithm for anal ...... eptide conformational analysis
@en
prefLabel
An improved algorithm for anal ...... eptide conformational analysis
@ast
An improved algorithm for anal ...... eptide conformational analysis
@en
P2093
P356
P1476
An improved algorithm for anal ...... eptide conformational analysis
@en
P2093
Martin Head-Gordon
Robert A. Distasio
Ryan P. Steele
P304
P356
10.1002/JCC.20604
P577
2007-04-15T00:00:00Z