Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles (Q36514303)

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scientific article published on February 2016

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English	Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles	scientific article published on February 2016

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6 March 2020

Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles (English)

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6 March 2020

Louis Lagardère

2

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6 March 2020

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6 March 2020

Jean-Philip Piquemal

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6 March 2020

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Christophe Narth

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6 March 2020

Étienne Polack

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6 March 2020

Nohad Gresh

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6 March 2020

Qiantao Wang

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6 March 2020

David R Bell

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6 March 2020

Joshua A Rackers

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6 March 2020

Jay W Ponder

8

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6 March 2020

publication date

1 February 2016

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6 March 2020

Journal of Computational Chemistry

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6 March 2020

37

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6 March 2020

5

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6 March 2020

494-506

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6 March 2020

Screened Electrostatic Interactions in Molecular Mechanics

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Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald

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General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field.

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Simple Formulas for Improved Point-Charge Electrostatics in Classical Force Fields and Hybrid Quantum Mechanical/Molecular Mechanical Embedding.

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12 December 2020

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Origin of the surprising enhancement of electrostatic energies by electron-donating substituents in substituted sandwich benzene dimers

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Electrostatic damping functions and the penetration energy

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Improved Formulas for the Calculation of the Electrostatic Contribution to the Intermolecular Interaction Energy from Multipolar Expansion of the Electronic Distribution

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10.1002/JCC.24257

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6 March 2020

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journals/jcc/NarthLPGWBRPRP16

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6 March 2020

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6 March 2020

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