(Q36455237)

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Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions

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scholarly article

1 reference

Europe PubMed Central

PMC publication ID

14 August 2017

Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions (English)

1 reference

Europe PubMed Central

PMC publication ID

14 August 2017

object named as

Donald G Truhlar

2

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author name string

Peng Zhang

1

1 reference

Europe PubMed Central

PMC publication ID

14 August 2017

Jiali Gao

3

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Europe PubMed Central

PMC publication ID

14 August 2017

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publication date

2 May 2012

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Europe PubMed Central

PMC publication ID

14 August 2017

number of pages

9

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Physical Chemistry Chemical Physics

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Europe PubMed Central

PMC publication ID

14 August 2017

14

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Europe PubMed Central

PMC publication ID

14 August 2017

21

1 reference

Europe PubMed Central

PMC publication ID

14 August 2017

7821-7829

1 reference

Europe PubMed Central

PMC publication ID

14 August 2017

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

1 reference

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Dipole preserving and polarization consistent charges

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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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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Staggered Mesh Ewald: An extension of the Smooth Particle-Mesh Ewald method adding great versatility

1 reference

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

1 reference

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CHARMM: the biomolecular simulation program

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1 reference

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On the truncation of long-range electrostatic interactions in DNA.

1 reference

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Molecular dynamics simulations of biomolecules: long-range electrostatic effects

1 reference

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Atomic-level accuracy in simulations of large protein crystals

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Electrostatic polarization makes a substantial contribution to the free energy of avidin-biotin binding

1 reference

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An Efficient Linear-Scaling Ewald Method for Long-Range Electrostatic Interactions in Combined QM/MM Calculations.

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Point defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method.

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The direct approach to gravitation and electrostatics method for periodic systems.

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Second-order many-body perturbation study of solid hydrogen fluoride.

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Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

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Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

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

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Identifiers

10.1039/C2CP23758J

1 reference

Europe PubMed Central

PMC publication ID

14 August 2017

PMC publication ID

1 reference

Europe PubMed Central

PMC publication ID

14 August 2017

PubMed publication ID

1 reference

Europe PubMed Central

PMC publication ID

14 August 2017

ResearchGate publication ID

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