The electronegativity equalization method and the split charge equilibration applied to organic systems: parametrization, validation, and comparison.
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AtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like moleculesCharge profile analysis reveals that activation of pro-apoptotic regulators Bax and Bak relies on charge transfer mediated allosteric regulationMetal Ion Modeling Using Classical MechanicsLarge scale polarizability calculations using the approximate coupled cluster model CC2 and MP2 combined with the resolution-of-the-identity approximation.Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald.Classical electrostatics for biomolecular simulations.Resolving dispersion and induction components for polarisable molecular simulations of ionic liquids.Reply to 'Comment on "Extending Hirshfeld-I to bulk and periodic materials"'.Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach.Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods.Direct computation of parameters for accurate polarizable force fields.ACKS2: atom-condensed Kohn-Sham DFT approximated to second order.The electronegativity equalization method fused with molecular mechanics: a fluctuating charge and flexible body potential function for [Emim][Gly] ionic liquids.Communication: Fragment-based Hamiltonian model of electronic charge-excitation gaps and gap closure.Synthesis of poly(2-oxazoline)s with side chain methyl ester functionalities: Detailed understanding of living copolymerization behavior of methyl ester containing monomers with 2-alkyl-2-oxazolinesRedox reactions with empirical potentials: Atomistic battery discharge simulationsTowards time-dependent, non-equilibrium charge-transfer force fieldsThe chemical hardness of molecules and the band gap of solids within charge equilibration formalisms
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P2860
The electronegativity equalization method and the split charge equilibration applied to organic systems: parametrization, validation, and comparison.
description
2009 nî lūn-bûn
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2009年の論文
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2009年学术文章
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2009年学术文章
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2009年学术文章
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2009年学术文章
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2009年学术文章
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name
The electronegativity equaliza ...... n, validation, and comparison.
@en
The electronegativity equaliza ...... n, validation, and comparison.
@nl
type
label
The electronegativity equaliza ...... n, validation, and comparison.
@en
The electronegativity equaliza ...... n, validation, and comparison.
@nl
prefLabel
The electronegativity equaliza ...... n, validation, and comparison.
@en
The electronegativity equaliza ...... n, validation, and comparison.
@nl
P2860
P356
P1476
The electronegativity equaliza ...... n, validation, and comparison.
@en
P2093
Toon Verstraelen
P2860
P304
P356
10.1063/1.3187034
P407
P577
2009-07-01T00:00:00Z