QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework.
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MoD-QM/MM Structural Refinement Method: Characterization of Hydrogen Bonding in the Oxytricha nova G-QuadruplexExplicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theoryExplicit polarization: a quantum mechanical framework for developing next generation force fields.Dipole preserving and polarization consistent charges.Multilevel X-Pol: a fragment-based method with mixed quantum mechanical representations of different fragments.Gauging the flexibility of the active site in soybean lipoxygenase-1 (SLO-1) through an atom-centered density matrix propagation (ADMP) treatment that facilitates the sampling of rare events.Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs.Quantum mechanical calculation of nanomaterial-ligand interaction energies by molecular fractionation with conjugated caps method.Understanding photophysical effects of cucurbituril encapsulation: a model study with acridine orange in the gas phase.Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach.Modeling the photosensitizing properties of thiolate-protected gold nanoclusters.Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method.QM:QM embedding using electronic densities within an ONIOM framework: energies and analytic gradients.Flavonol-carbon nanostructure hybrid systems: a DFT study on the interaction mechanism and UV/Vis features.Fully analytic energy gradient in the fragment molecular orbital method.A multistage ab initio quantum wavepacket dynamics formalism for electronic structure and dynamics in open systems.ONIOM-based QM:QM electronic embedding method using Löwdin atomic charges: energies and analytic gradients.Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments
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P2860
QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework.
description
2008 nî lūn-bûn
@nan
2008年の論文
@ja
2008年学术文章
@wuu
2008年学术文章
@zh
2008年学术文章
@zh-cn
2008年学术文章
@zh-hans
2008年学术文章
@zh-my
2008年学术文章
@zh-sg
2008年學術文章
@yue
2008年學術文章
@zh-hant
name
QM:QM electronic embedding usi ...... adients in an ONIOM framework.
@en
QM:QM electronic embedding usi ...... adients in an ONIOM framework.
@nl
type
label
QM:QM electronic embedding usi ...... adients in an ONIOM framework.
@en
QM:QM electronic embedding usi ...... adients in an ONIOM framework.
@nl
prefLabel
QM:QM electronic embedding usi ...... adients in an ONIOM framework.
@en
QM:QM electronic embedding usi ...... adients in an ONIOM framework.
@nl
P2093
P2860
P356
P1476
QM:QM electronic embedding usi ...... adients in an ONIOM framework.
@en
P2093
Hrant P Hratchian
Krishnan Raghavachari
Michael J Frisch
Priya V Parandekar
P2860
P304
P356
10.1063/1.2814164
P407
P50
P577
2008-01-01T00:00:00Z