(Q35798343)

English

Communication: variational many-body expansion: accounting for exchange repulsion, charge delocalization, and dispersion in the fragment-based explicit polarization method

scientific article published on February 2012

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scholarly article

1 reference

Europe PubMed Central

PubMed publication ID

10 August 2017

Communication: variational many-body expansion: accounting for exchange repulsion, charge delocalization, and dispersion in the fragment-based explicit polarization method (English)

1 reference

Europe PubMed Central

PubMed publication ID

10 August 2017

author name string

Jiali Gao

1

1 reference

Europe PubMed Central

PubMed publication ID

10 August 2017

Yingjie Wang

2

1 reference

Europe PubMed Central

PubMed publication ID

10 August 2017

language of work or name

0 references

publication date

1 February 2012

1 reference

Europe PubMed Central

PubMed publication ID

10 August 2017

Journal of Chemical Physics

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Europe PubMed Central

PubMed publication ID

10 August 2017

136

1 reference

Europe PubMed Central

PubMed publication ID

10 August 2017

7

1 reference

Europe PubMed Central

PubMed publication ID

10 August 2017

071101

1 reference

Europe PubMed Central

PubMed publication ID

10 August 2017

Generalized X-Pol Theory and Charge Delocalization States.

1 reference

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Thermochemical Fragment Energy Method for Biomolecules: Application to a Collagen Model Peptide.

1 reference

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Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters.

1 reference

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Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory

1 reference

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27 July 2018

On the Interfragment Exchange in the X-Pol Method

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3292587

27 July 2018

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

1 reference

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27 July 2018

Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3292587

27 July 2018

The Design of a Next Generation Force Field: The X-POL Potential

1 reference

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27 July 2018

A priori evaluation of aqueous polarization effects through Monte Carlo QM-MM simulations.

1 reference

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An incremental correlation approach to excited state energies based on natural transition/localized orbitals.

1 reference

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21 January 2018

Automated incremental scheme for explicitly correlated methods.

1 reference

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21 January 2018

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

1 reference

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The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field

1 reference

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Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization

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Extending the power of quantum chemistry to large systems with the fragment molecular orbital method

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Fully analytic energy gradient in the fragment molecular orbital method.

1 reference

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A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions

1 reference

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21 January 2018

Incorporation of a QM/MM buffer zone in the variational double self-consistent field method

1 reference

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21 January 2018

Systematic study of the embedding potential description in the fragment molecular orbital method

1 reference

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21 January 2018

Electrostatically Embedded Many-Body Correlation Energy, with Applications to the Calculation of Accurate Second-Order Møller−Plesset Perturbation Theory Energies for Large Water Clusters

1 reference

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Screened Electrostatically Embedded Many-Body Method

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Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method

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Chapter 7 Empirical Force Fields for Proteins: Current Status and Future Directions

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21 January 2018

Fragmentation methods: a route to accurate calculations on large systems

1 reference

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12 December 2020

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Pair interaction energy decomposition analysis

1 reference

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Electrostatic field-adapted molecular fractionation with conjugated caps for energy calculations of charged biomolecules

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An efficient, fragment-based electronic structure method for molecular systems: self-consistent polarization with perturbative two-body exchange and dispersion

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Identifiers

10.1063/1.3688232

1 reference

Europe PubMed Central

PubMed publication ID

10 August 2017

PMC publication ID

1 reference

Europe PubMed Central

PubMed publication ID

10 August 2017

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

10 August 2017

ResearchGate publication ID

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