Derivation and Implementation of the Gradient of the R–7 Dispersion Interaction in the Effective Fragment Potential Method

Emilie B Guidez; Peng Xu; Mark S. Gordon

doi:10.1021/acs.jpca.5b11042

Derivation and Implementation of the Gradient of the R–7 Dispersion Interaction in the Effective Fragment Potential Method

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b11042 ◽

2016 ◽

Vol 120 (4) ◽

pp. 639-647 ◽

Cited By ~ 12

Author(s):

Emilie B Guidez ◽

Peng Xu ◽

Mark S. Gordon

Keyword(s):

Potential Method ◽

Dispersion Interaction ◽

Effective Fragment Potential

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The R–7 Dispersion Interaction in the General Effective Fragment Potential Method

Journal of Chemical Theory and Computation ◽

10.1021/ct500017n ◽

2014 ◽

Vol 10 (4) ◽

pp. 1576-1587 ◽

Cited By ~ 17

Author(s):

Peng Xu ◽

Federico Zahariev ◽

Mark S. Gordon

Keyword(s):

Potential Method ◽

Dispersion Interaction ◽

Effective Fragment Potential

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Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set

Journal of Chemical Theory and Computation ◽

10.1021/ct200673a ◽

2012 ◽

Vol 8 (8) ◽

pp. 2835-2843 ◽

Cited By ~ 75

Author(s):

Joanna C. Flick ◽

Dmytro Kosenkov ◽

Edward G. Hohenstein ◽

C. David Sherrill ◽

Lyudmila V. Slipchenko

Keyword(s):

Perturbation Theory ◽

Method Comparison ◽

Potential Method ◽

Noncovalent Interaction ◽

Accurate Prediction ◽

Interaction Energies ◽

Test Set ◽

Effective Fragment Potential ◽

Energy Components

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Solvent-Induced Frequency Shifts: Configuration Interaction Singles Combined with the Effective Fragment Potential Method

The Journal of Physical Chemistry A ◽

10.1021/jp101780r ◽

2010 ◽

Vol 114 (25) ◽

pp. 6742-6750 ◽

Cited By ~ 60

Author(s):

Pooja Arora ◽

Lyudmila V. Slipchenko ◽

Simon P. Webb ◽

Albert DeFusco ◽

Mark S. Gordon

Keyword(s):

Configuration Interaction ◽

Potential Method ◽

Frequency Shifts ◽

Effective Fragment Potential

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Erratum: Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set

Journal of Chemical Theory and Computation ◽

10.1021/ct500658b ◽

2014 ◽

Vol 10 (10) ◽

pp. 4759-4760 ◽

Cited By ~ 1

Author(s):

Joanna C. Flick ◽

Dmytro Kosenkov ◽

Edward G. Hohenstein ◽

C. David Sherrill ◽

Lyudmila V. Slipchenko

Keyword(s):

Perturbation Theory ◽

Method Comparison ◽

Potential Method ◽

Noncovalent Interaction ◽

Accurate Prediction ◽

Interaction Energies ◽

Test Set ◽

Effective Fragment Potential ◽

Energy Components

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Accurate Intraprotein Electrostatics Derived from First Principles: An Effective Fragment Potential Method Study of the Proton Affinities of Lysine 55 and Tyrosine 20 in Turkey Ovomucoid Third Domain

The Journal of Physical Chemistry A ◽

10.1021/jp0032659 ◽

2001 ◽

Vol 105 (15) ◽

pp. 3829-3837 ◽

Cited By ~ 29

Author(s):

Ryan M. Minikis ◽

Visvaldas Kairys ◽

Jan H. Jensen

Keyword(s):

First Principles ◽

Potential Method ◽

Proton Affinities ◽

Effective Fragment Potential ◽

Ovomucoid Third Domain

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Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers

The Journal of Physical Chemistry A ◽

10.1021/jp107557p ◽

2010 ◽

Vol 114 (48) ◽

pp. 12739-12754 ◽

Cited By ~ 84

Author(s):

Debashree Ghosh ◽

Dmytro Kosenkov ◽

Vitalii Vanovschi ◽

Christopher F. Williams ◽

John M. Herbert ◽

...

Keyword(s):

Noncovalent Interactions ◽

Potential Method ◽

Effective Fragment Potential ◽

Extended Systems

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Charge transfer interaction using quasiatomic minimal-basis orbitals in the effective fragment potential method

The Journal of Chemical Physics ◽

10.1063/1.4829509 ◽

2013 ◽

Vol 139 (19) ◽

pp. 194104 ◽

Cited By ~ 8

Author(s):

Peng Xu ◽

Mark S. Gordon

Keyword(s):

Charge Transfer ◽

Potential Method ◽

Minimal Basis ◽

Effective Fragment Potential ◽

Charge Transfer Interaction

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Comparison of the Effective Fragment Potential Method with Symmetry-Adapted Perturbation Theory in the Calculation of Intermolecular Energies for Ionic Liquids

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b00141 ◽

2016 ◽

Vol 12 (6) ◽

pp. 2553-2568 ◽

Cited By ~ 10

Author(s):

Samuel Y. S. Tan ◽

Ekaterina I. Izgorodina

Keyword(s):

Perturbation Theory ◽

Ionic Liquids ◽

Potential Method ◽

Effective Fragment Potential

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Electrostatic energy in the effective fragment potential method: Theory and application to benzene dimer

Journal of Computational Chemistry ◽

10.1002/jcc.20520 ◽

2006 ◽

Vol 28 (1) ◽

pp. 276-291 ◽

Cited By ~ 86

Author(s):

Lyudmila V. Slipchenko ◽

Mark S. Gordon

Keyword(s):

Potential Method ◽

Electrostatic Energy ◽

Effective Fragment Potential ◽

Benzene Dimer

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Optimizing conical intersections of solvated molecules: The combined spin-flip density functional theory/effective fragment potential method

The Journal of Chemical Physics ◽

10.1063/1.4734314 ◽

2012 ◽

Vol 137 (3) ◽

pp. 034116 ◽

Cited By ~ 24

Author(s):

Noriyuki Minezawa ◽

Mark S. Gordon

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Potential Method ◽

Conical Intersections ◽

Functional Theory ◽

Effective Fragment Potential ◽

Spin Flip ◽

Solvated Molecules

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