(Q33719516)

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Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces

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scholarly article

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Europe PubMed Central

PubMed publication ID

28 July 2017

Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces (English)

1 reference

Europe PubMed Central

PubMed publication ID

28 July 2017

density functional theory

1 reference

based on heuristic

inferred from title

potential energy

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author name string

Alessandro Cembran

1

1 reference

Europe PubMed Central

PubMed publication ID

28 July 2017

Lingchun Song

2

1 reference

Europe PubMed Central

PubMed publication ID

28 July 2017

Yirong Mo

3

1 reference

Europe PubMed Central

PubMed publication ID

28 July 2017

Jiali Gao

4

1 reference

Europe PubMed Central

PubMed publication ID

28 July 2017

publication date

1 October 2009

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Europe PubMed Central

PubMed publication ID

28 July 2017

Journal of Chemical Theory and Computation

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Europe PubMed Central

PubMed publication ID

28 July 2017

5

1 reference

Europe PubMed Central

PubMed publication ID

28 July 2017

10

1 reference

Europe PubMed Central

PubMed publication ID

28 July 2017

2702-2716

1 reference

Europe PubMed Central

PubMed publication ID

28 July 2017

An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions Applied to the Nucleophilic Substitution Reaction of Hydrosulfide Ion and Chloromethane

1 reference

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Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S(N)2 Reaction of Acetate Ion with 1,2-Dichloroethane

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4n pi electrons but stable: N,N-dihydrodiazapentacenes.

1 reference

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Constructing diabatic states from adiabatic states: extending generalized Mulliken-Hush to multiple charge centers with boys localization

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2836602

21 June 2018

On the construction of diabatic and adiabatic potential energy surfaces based on ab initio valence bond theory

1 reference

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

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1 reference

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Insights into current limitations of density functional theory.

1 reference

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Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals

1 reference

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Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals

1 reference

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Block-localized wavefunction (BLW) method at the density functional theory (DFT) level.

1 reference

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Theoretical analysis of the rotational barrier of ethane.

1 reference

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An efficient self-consistent field method for large systems of weakly interacting components.

1 reference

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Polarization and charge-transfer effects in aqueous solution via ab initio QM/MM simulations

1 reference

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A multistate empirical valence bond description of protonatable amino acids

1 reference

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30 October 2018

XMVB: a program for ab initio nonorthogonal valence bond computations

1 reference

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30 October 2018

The Magnitude of Hyperconjugation in Ethane: A Perspective from Ab Initio Valence Bond Theory

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Cation-pi interactions: an energy decomposition analysis and its implication in delta-opioid receptor-ligand binding

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Ab Initio Based Calculations of Electron-Transfer Rates in Metalloproteins

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Extracting electron transfer coupling elements from constrained density functional theory

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Two-state model based on the block-localized wave function method

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Constrained density functional theory based configuration interaction improves the prediction of reaction barrier heights

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Constrained Density Functional Theory and Its Application in Long-Range Electron Transfer

1 reference

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Equilibrium Geometries of Noncovalently Bound Intermolecular Complexes Derived from Subsystem Formulation of Density Functional Theory

1 reference

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12 December 2020

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Empirical Valence-Bond Models for Reactive Potential Energy Surfaces Using Distributed Gaussians

1 reference

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inferred from PubMed ID database lookup

Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics

1 reference

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12 December 2020

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inferred from PubMed ID database lookup

Identifiers

10.1021/CT9002898

1 reference

Europe PubMed Central

PubMed publication ID

28 July 2017

PMC publication ID

1 reference

Europe PubMed Central

PubMed publication ID

28 July 2017

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

28 July 2017

ResearchGate publication ID

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