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

Noriyuki Minezawa; Mark S. Gordon

doi:10.1063/1.4734314

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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Density functional Theory Based Generalized Effective Fragment Potential Method (Postprint)

10.21236/ada609687 ◽

2014 ◽

Author(s):

Ruth Pachter ◽

Kiet A. Nguyen ◽

Paul N. Day

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Potential Method ◽

Functional Theory ◽

Effective Fragment Potential

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Solvent Effects on the SN2 Reaction: Application of the Density Functional Theory-Based Effective Fragment Potential Method

The Journal of Physical Chemistry A ◽

10.1021/jp040665d ◽

2005 ◽

Vol 109 (8) ◽

pp. 1629-1636 ◽

Cited By ~ 45

Author(s):

Ivana Adamovic ◽

Mark S. Gordon

Keyword(s):

Density Functional Theory ◽

Solvent Effects ◽

Density Functional ◽

Potential Method ◽

Functional Theory ◽

Effective Fragment Potential ◽

Sn2 Reaction ◽

The Density Functional Theory

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Implementation of the analytic energy gradient for the combined time-dependent density functional theory/effective fragment potential method: Application to excited-state molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.3523578 ◽

2011 ◽

Vol 134 (5) ◽

pp. 054111 ◽

Cited By ~ 29

Author(s):

Nuwan De Silva ◽

Federico Zahariev

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Density Functional ◽

Potential Method ◽

Time Dependent ◽

Functional Theory ◽

Effective Fragment Potential ◽

Energy Gradient ◽

Dynamics Simulations ◽

Dependent Density

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Density functional theory based effective fragment potential method

The Journal of Chemical Physics ◽

10.1063/1.1559912 ◽

2003 ◽

Vol 118 (15) ◽

pp. 6725-6732 ◽

Cited By ~ 97

Author(s):

Ivana Adamovic ◽

Mark A. Freitag ◽

Mark S. Gordon

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Potential Method ◽

Functional Theory ◽

Effective Fragment Potential

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Density functional theory based generalized effective fragment potential method

The Journal of Chemical Physics ◽

10.1063/1.4883488 ◽

2014 ◽

Vol 140 (24) ◽

pp. 244101 ◽

Cited By ~ 2

Author(s):

Kiet A. Nguyen ◽

Ruth Pachter ◽

Paul N. Day

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Potential Method ◽

Functional Theory ◽

Effective Fragment Potential

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Optimizing Conical Intersections by Spin−Flip Density Functional Theory: Application to Ethylene

The Journal of Physical Chemistry A ◽

10.1021/jp908032x ◽

2009 ◽

Vol 113 (46) ◽

pp. 12749-12753 ◽

Cited By ~ 112

Author(s):

Noriyuki Minezawa ◽

Mark S. Gordon

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Conical Intersections ◽

Functional Theory ◽

Spin Flip ◽

Theory Application

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Nonlinear response time-dependent density functional theory combined with the effective fragment potential method

The Journal of Chemical Physics ◽

10.1063/1.4867271 ◽

2014 ◽

Vol 140 (18) ◽

pp. 18A523 ◽

Cited By ~ 15

Author(s):

Federico Zahariev ◽

Mark S. Gordon

Keyword(s):

Density Functional Theory ◽

Response Time ◽

Density Functional ◽

Nonlinear Response ◽

Potential Method ◽

Time Dependent ◽

Functional Theory ◽

Effective Fragment Potential ◽

Dependent Density

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Optimizing minimum free-energy crossing points in solution: Linear-response free energy/spin-flip density functional theory approach

The Journal of Chemical Physics ◽

10.1063/1.4899049 ◽

2014 ◽

Vol 141 (16) ◽

pp. 164118 ◽

Cited By ~ 9

Author(s):

Noriyuki Minezawa

Keyword(s):

Density Functional Theory ◽

Free Energy ◽

Linear Response ◽

Density Functional ◽

Minimum Free Energy ◽

Theory Approach ◽

Functional Theory ◽

Spin Flip

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Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cis-Stilbene in ππ* States

The Journal of Physical Chemistry A ◽

10.1021/jp5072428 ◽

2014 ◽

Vol 118 (51) ◽

pp. 11987-11998 ◽

Cited By ~ 50

Author(s):

Yu Harabuchi ◽

Kristopher Keipert ◽

Federico Zahariev ◽

Tetsuya Taketsugu ◽

Mark S. Gordon

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Spin Flip ◽

Dynamics Simulations ◽

Dependent Density

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Change in Energy of Intermolecular Hydrogen Bonds Upon Excitation of Coumarin 120 in Water: A Combined Time-dependent Density Functional Theory/Effective Fragment Potential Study

Communications in Computational Chemistry ◽

10.4208/cicc.2015.v3.n1.3 ◽

2015 ◽

Vol 3 (1) ◽

pp. 18-33

Author(s):

Mariyappa Ramegowda

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonds ◽

Density Functional ◽

Time Dependent ◽

Intermolecular Hydrogen Bonds ◽

Functional Theory ◽

Effective Fragment Potential ◽

Potential Study ◽

Coumarin 120 ◽

Dependent Density

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