Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory
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Energy decomposition analysis of cation-π, metal ion-lone pair, hydrogen bonded, charge-assisted hydrogen bonded, and π-π interactions.Explicit polarization: a quantum mechanical framework for developing next generation force fields.Directional Dependence of Hydrogen Bonds: a Density-based Energy Decomposition Analysis and Its Implications on Force Field DevelopmentCommunication: variational many-body expansion: accounting for exchange repulsion, charge delocalization, and dispersion in the fragment-based explicit polarization methodOptimization of the explicit polarization (X-Pol) potential using a hybrid density functional.Multilevel X-Pol: a fragment-based method with mixed quantum mechanical representations of different fragments.The Third Dimension of a More O'Ferrall-Jencks Diagram for Hydrogen Atom Transfer in the Isoelectronic Hydrogen Exchange Reactions of (PhX)(2)H(•) with X = O, NH, and CH(2).Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions.Quantum mechanical force field for water with explicit electronic polarization.Classical electrostatics for biomolecular simulations.Ferrocene Orientation Determined Intramolecular Interactions Using Energy Decomposition Analysis.Energy decomposition analysis approaches and their evaluation on prototypical protein-drug interaction patterns.London dispersion in molecular chemistry--reconsidering steric effects.Hyperconjugation in Carbocations, a BLW Study with DFT approximation.A periodic energy decomposition analysis method for the investigation of chemical bonding in extended systems.Multistate Density Functional Theory for Effective Diabatic Electronic Coupling.Effects of a remote binding partner on the electric field and electric field gradient at an atom in a weakly bound trimer.Resonance-assisted hydrogen bonds revisited. Resonance stabilization vs. charge delocalization.An energy decomposition analysis for second-order Møller-Plesset perturbation theory based on absolutely localized molecular orbitals.Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals.Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: theory and applications to intermolecular interactions involving radicals.Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies.Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations.Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations.Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions.Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis.Energy decomposition analysis in an adiabatic picture.Halogen Bonds in Novel Polyhalogen Monoanions.Similarity-transformed perturbation theory on top of truncated local coupled cluster solutions: Theory and applications to intermolecular interactions.Energy decomposition analysis of single bonds within Kohn-Sham density functional theory.Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: theory and analysis of the water dimer.Large hyperconjugation in strained systems.Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory.On Atoms-in-Molecules Energies from Kohn-Sham Calculations.Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions.Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory.Electronic forces as descriptors of nucleophilic and electrophilic regioselectivity and stereoselectivity.The assessment and application of an approach to noncovalent interactions: the energy decomposition analysis (EDA) in combination with DFT of revised dispersion correction (DFT-D3) with Slater-type orbital (STO) basis set.Manipulating and probing enzymatic conformational fluctuations and enzyme-substrate interactions by single-molecule FRET-magnetic tweezers microscopy.Mathematical modeling and physical reality in noncovalent interactions.
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P2860
Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory
description
article científic
@ca
article scientifique
@fr
articolo scientifico
@it
artigo científico
@pt
bilimsel makale
@tr
scientific article published on 02 March 2011
@en
vedecký článok
@sk
vetenskaplig artikel
@sv
videnskabelig artikel
@da
vědecký článek
@cs
name
Energy decomposition analysis ...... tate density functional theory
@en
Energy decomposition analysis ...... ate density functional theory.
@nl
type
label
Energy decomposition analysis ...... tate density functional theory
@en
Energy decomposition analysis ...... ate density functional theory.
@nl
prefLabel
Energy decomposition analysis ...... tate density functional theory
@en
Energy decomposition analysis ...... ate density functional theory.
@nl
P2093
P2860
P356
P1476
Energy decomposition analysis ...... tate density functional theory
@en
P2093
P2860
P304
P356
10.1039/C0CP02206C
P407
P577
2011-03-02T00:00:00Z