(Q37135453)

English

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

scientific article published on January 2009

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scholarly article

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

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

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

author name string

Lingchun Song

1

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

Yirong Mo

2

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

Jiali Gao

3

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

publication date

1 January 2009

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

Journal of Chemical Theory and Computation

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

5

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

1

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

174-185

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

Multiconfiguration Molecular Mechanics Based on Combined Quantum Mechanical and Molecular Mechanical Calculations.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2658615

3 September 2018

Quantifying free energy profiles of proton transfer reactions in solution and proteins by using a diabatic FDFT mapping

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2658615

3 September 2018

The Menshutkin reaction in the gas phase and in aqueous solution: a valence bond study.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2658615

3 September 2018

Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2658615

3 September 2018

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

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2658615

3 September 2018

Theoretical analysis of the rotational barrier of ethane.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2658615

3 September 2018

Optimizing the performance of the multiconfiguration molecular mechanics method.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2658615

3 September 2018

Using the constrained DFT approach in generating diabatic surfaces and off diagonal empirical valence bond terms for modeling reactions in condensed phases

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2658615

3 September 2018

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

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2658615

3 September 2018

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

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2658615

3 September 2018

A multistate empirical valence bond description of protonatable amino acids

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2658615

3 September 2018

XMVB: a program for ab initio nonorthogonal valence bond computations

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2658615

3 September 2018

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

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2658615

3 September 2018

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

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2658615

3 September 2018

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

1 reference

https://pubmed.ncbi.nlm.nih.gov/20047006

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Amine-hydrogen halide complexes: experimental electric dipole moments and a theoretical decomposition of dipole moments and binding energies

1 reference

https://pubmed.ncbi.nlm.nih.gov/20047006

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Density embedded VB/MM: a hybrid ab initio VB/MM with electrostatic embedding

1 reference

https://pubmed.ncbi.nlm.nih.gov/20047006

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

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

1 reference

https://pubmed.ncbi.nlm.nih.gov/20047006

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identity SN2 reactions X- + CH3X --> XCH3 + X- (X=F, Cl, Br, and I) in vacuum and in aqueous solution: a valence bond study

1 reference

https://pubmed.ncbi.nlm.nih.gov/20047006

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1021/CT800421Y

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

PMC publication ID

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

PubMed publication ID

1 reference

Europe PubMed Central

PMC publication ID

18 August 2017

ResearchGate publication ID

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