(Q38583485)

4 September 2017

Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory (English)

1 reference

4 September 2017

3

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author name string

Miho Isegawa

series ordinal

1

1 reference

4 September 2017

Jiali Gao

series ordinal

2

1 reference

4 September 2017

language of work or name

English

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publication date

1 August 2011

1 reference

Journal of Chemical Physics

4 September 2017

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4 September 2017

135

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4 September 2017

8

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4 September 2017

084107

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Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential

4 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3182081

Dipole preserving and polarization consistent charges

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3182081

On the Interfragment Exchange in the X-Pol Method

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3182081

Current status of the AMOEBA polarizable force field

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3182081

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

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3182081

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

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3182081

Development of a polarizable intermolecular potential function (PIPF) for liquid amides and alkanes.

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3182081

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

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3182081

Revised charge equilibration potential for liquid alkanes.

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3182081

Origin and control of superlinear polarizability scaling in chemical potential equalization methods

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3182081

Empirical force fields for biological macromolecules: overview and issues.

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3182081

CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model.

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3182081

Development and testing of a general amber force field

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3182081

Development of a polarizable force field for proteins via ab initio quantum chemistry: first generation model and gas phase tests

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3182081

6 September 2017

Polarizable force fields

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3182081

A wave-function based approach for polarizable charge model: Systematic comparison of polarization effects on protic, aprotic, and ionic liquids

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3182081

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

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3182081

Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3182081

Structures of Complexes Formed by Halogen Molecules with Aromatic and with Oxygenated Solvents1

31 August 2018

1 reference

The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry

21 January 2018

1 reference

Inhomogeneous Electron Gas

21 January 2018

1 reference

Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges

21 January 2018

1 reference

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

21 January 2018

1 reference

Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms

21 January 2018

1 reference

van der Waals Volumes and Radii

21 January 2018

1 reference

Density functional approach to helium at finite temperature

21 January 2018

1 reference

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun

21 January 2018

1 reference

New Class IV Charge Model for Extracting Accurate Partial Charges from Wave Functions

21 January 2018

1 reference

Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory

21 January 2018

1 reference

Including Charge Penetration Effects in Molecular Modeling

21 January 2018

1 reference

Classical Fluctuating Charge Theories: The Maximum Entropy Valence Bond Formalism and Relationships to Previous Models†

21 January 2018

1 reference

QTPIE: Charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics

21 January 2018

1 reference

Charge transfer interaction in the effective fragment potential method

21 January 2018

1 reference

Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator

21 January 2018

1 reference

Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude Oscillator

21 January 2018

1 reference

Importance of van der Waals Interactions in QM/MM Simulations

21 January 2018

1 reference

12 December 2020

Fractional occupations and density-functional energies and forces

1 reference

12 December 2020

Energy versus free-energy conservation in first-principles molecular dynamics

1 reference

12 December 2020

Polarizable Force Field for Protein with Charge Response Kernel

1 reference

12 December 2020

Split charge equilibration method with correct dissociation limits

1 reference

12 December 2020

Special Issue on Polarization

1 reference

12 December 2020

Nonmetallic electronegativity equalization and point-dipole interaction model including exchange interactions for molecular dipole moments and polarizabilities

1 reference

12 December 2020

An Interpretation of Bond Lengths and a Classification of Bonds

1 reference

12 December 2020

Identifiers

DOI

10.1063/1.3624890

1 reference

4 September 2017

1 reference

4 September 2017

PubMed publication ID

21895159

1 reference