DFT-steric-based energy decomposition analysis of intermolecular interactions - Wikidata - awgldk - TriplyDB

DFT-steric-based energy decomposition analysis of intermolecular interactions

DFT-steric-based energy decomposition analysis of intermolecular interactions

http://www.wikidata.org/entity/Q58736674

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Realistic sampling of amino acid geometries for a multipolar polarizable force field Estimating and modeling charge transfer from the SAPT induction energy.Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies.Steric charge.Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions.Adjacent Lone Pair (ALP) Effect: A Computational Approach for Its Origin.Density-fitted open-shell symmetry-adapted perturbation theory and application to π-stacking in benzene dimer cation and ionized DNA base pair steps.Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory.Density functional reactivity theory study of SN2 reactions from the information-theoretic perspective.Scaling properties of information-theoretic quantities in density functional reactivity theory.

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DFT-steric-based energy decomposition analysis of intermolecular interactions

http://www.wikidata.org/entity/Q58736674

description

article

@en

im April 2014 veröffentlichter wissenschaftlicher Artikel

@de

wetenschappelijk artikel

@nl

наукова стаття, опублікована у квітні 2014

@uk

name

DFT-steric-based energy decomposition analysis of intermolecular interactions

@en

DFT-steric-based energy decomposition analysis of intermolecular interactions

@nl

type

label

DFT-steric-based energy decomposition analysis of intermolecular interactions

@en

DFT-steric-based energy decomposition analysis of intermolecular interactions

@nl

prefLabel

DFT-steric-based energy decomposition analysis of intermolecular interactions

@en

DFT-steric-based energy decomposition analysis of intermolecular interactions

@nl

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S00214-014-1484-7

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Theoretical Chemistry Accounts

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DFT-steric-based energy decomposition analysis of intermolecular interactions

@en

P2093

Dong Fang

http://www.w3.org/2001/XMLSchema#string

Shubin Liu

http://www.w3.org/2001/XMLSchema#string

P2860

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Density-functional thermochemistry. III. The role of exact exchange

VMD: visual molecular dynamics

Estimates of the ab initio limit for pi-pi interactions: the benzene dimer

High-accuracy quantum mechanical studies of pi-pi interactions in benzene dimers

Enthalpy difference between conformations of normal alkanes: Intramolecular basis set superposition error (BSSE) in the case of n-butane and n-hexane

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Revealing noncovalent interactions

Steric, quantum, and electrostatic effects on S(N)2 reaction barriers in gas phase.

NCIPLOT: a program for plotting non-covalent interaction regions.

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s00214-014-1484-7

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scholarly article

P356

10.1007/S00214-014-1484-7

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5

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133

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Gerardo Andrés Cisneros

Jean-Philip Piquemal

P577

2014-04-08T00:00:00Z

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