Second order Møller-Plesset perturbation theory based upon the fragment molecular orbital method.
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In silico prediction of mutant HIV-1 proteases cleaving a target sequenceFragIt: a tool to prepare input files for fragment based quantum chemical calculationsInhibitor ranking through QM based chelation calculations for virtual screening of HIV-1 RNase H inhibitionImportance of CH/π hydrogen bonds in recognition of the core motif in proline-recognition domains: an ab initio fragment molecular orbital study.Density-fragment interaction approach for quantum-mechanical/molecular-mechanical calculations with application to the excited states of a Mg(2+)-sensitive dye.Explicit polarization: a quantum mechanical framework for developing next generation force fields.The effective fragment molecular orbital method for fragments connected by covalent bonds.Multilevel X-Pol: a fragment-based method with mixed quantum mechanical representations of different fragments.Exploring chemistry with the fragment molecular orbital method.Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems.Assessment and acceleration of binding energy calculations for protein-ligand complexes by the fragment molecular orbital method.Electronic excitation energy calculation by the fragment molecular orbital method with three-body effects.A computational method for the systematic screening of reaction barriers in enzymes: searching for Bacillus circulans xylanase mutants with greater activity towards a synthetic substrate.The role of the exchange in the embedding electrostatic potential for the fragment molecular orbital method.Approaching the complete-basis limit with a truncated many-body expansion.Performance of dispersion-corrected density functional theory for the interactions in ionic liquids.An effective energy gradient expression for divide-and-conquer second-order Møller-Plesset perturbation theory.Assessment of Kohn-Sham density functional theory and Møller-Plesset perturbation theory for ionic liquids.Partitioning scheme for density functional calculations of extended systems.Implementation and performance of a domain-specific basis set incremental approach for correlation energies: applications to hydrocarbons and a glycine oligomer.Exploring GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method.Molecular tailoring approach for geometry optimization of large molecules: energy evaluation and parallelization strategies.Density functional calculations of extended, periodic systems using Coulomb corrected molecular fractionation with conjugated caps method (CC-MFCC).Understanding the many-body expansion for large systems. I. Precision considerations.New accurate benchmark energies for large water clusters: DFT is better than expected.Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems.Fully automated implementation of the incremental scheme: application to CCSD energies for hydrocarbons and transition metal compounds.A refined cluster-in-molecule local correlation approach for predicting the relative energies of large systems.Efficient implementation of the three-dimensional reference interaction site model method in the fragment molecular orbital method.An efficient implementation of the "cluster-in-molecule" approach for local electron correlation calculations.Analytic second derivatives of the energy in the fragment molecular orbital method.Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method.Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method.Two-level hierarchical parallelization of second-order Møller-Plesset perturbation calculations in divide-and-conquer method.Fully analytic energy gradient in the fragment molecular orbital method.Automated incremental scheme for explicitly correlated methods.Frozen density embedding with hybrid functionals.Time-dependent density functional theory based upon the fragment molecular orbital method.
P2860
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P2860
Second order Møller-Plesset perturbation theory based upon the fragment molecular orbital method.
description
2004 nî lūn-bûn
@nan
2004年の論文
@ja
2004年学术文章
@wuu
2004年学术文章
@zh-cn
2004年学术文章
@zh-hans
2004年学术文章
@zh-my
2004年学术文章
@zh-sg
2004年學術文章
@yue
2004年學術文章
@zh
2004年學術文章
@zh-hant
name
Second order Møller-Plesset pe ...... ment molecular orbital method.
@en
Second order Møller-Plesset pe ...... ment molecular orbital method.
@nl
type
label
Second order Møller-Plesset pe ...... ment molecular orbital method.
@en
Second order Møller-Plesset pe ...... ment molecular orbital method.
@nl
prefLabel
Second order Møller-Plesset pe ...... ment molecular orbital method.
@en
Second order Møller-Plesset pe ...... ment molecular orbital method.
@nl
P356
P1476
Second order Møller-Plesset pe ...... ment molecular orbital method.
@en
P2093
Dmitri G Fedorov
Kazuo Kitaura
P304
P356
10.1063/1.1769362
P407
P577
2004-08-01T00:00:00Z