Time-dependent non-equilibrium dielectric response in QM/continuum approaches

Ding, Feizhi; Lingerfelt, David B.; Mennucci, Benedetta; Li, Xiaosong

doi:10.1063/1.4906083

Title: Time-dependent non-equilibrium dielectric response in QM/continuum approaches

Authors:

Ding, Feizhi ^[1]; Lingerfelt, David B. ^[1];

^[2]; Li, Xiaosong ^[1]

Department of Chemistry, University of Washington, Seattle, Washington 98195, USA
Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa, Italy

Publication Date:: Wed Jan 21 00:00:00 EST 2015

Sponsoring Org.:: USDOE

OSTI Identifier:: 1228124

Grant/Contract Number:: SC0006863

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: The Journal of Chemical Physics

Additional Journal Information:: Journal Name: The Journal of Chemical Physics Journal Volume: 142 Journal Issue: 3; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Ding, Feizhi, Lingerfelt, David B., Mennucci, Benedetta, and Li, Xiaosong. Time-dependent non-equilibrium dielectric response in QM/continuum approaches.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4906083.

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                    Ding, Feizhi, Lingerfelt, David B., Mennucci, Benedetta, & Li, Xiaosong. Time-dependent non-equilibrium dielectric response in QM/continuum approaches.  United States.  https://doi.org/10.1063/1.4906083

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                    Ding, Feizhi, Lingerfelt, David B., Mennucci, Benedetta, and Li, Xiaosong. Wed .  
"Time-dependent non-equilibrium dielectric response in QM/continuum approaches".  United States.  https://doi.org/10.1063/1.4906083.

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@article{osti_1228124,

  title        = {Time-dependent non-equilibrium dielectric response in QM/continuum approaches},

  author       = {Ding, Feizhi and Lingerfelt, David B. and Mennucci, Benedetta and Li, Xiaosong},

  abstractNote = {},

  doi          = {10.1063/1.4906083},

  journal      = {The Journal of Chemical Physics},

  number       = 3,

  volume       = 142,

  place        = {United States},

  year         = {Wed Jan 21 00:00:00 EST 2015},

  month        = {Wed Jan 21 00:00:00 EST 2015}

}

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Title: Time-dependent non-equilibrium dielectric response in QM/continuum approaches

Citation Formats

Reaction field treatment of charge penetration journal, April 2000

Vertical electronic excitation with a dielectric continuum model of solvation including volume polarization. I. Theory journal, July 2009

Femtosecond relaxation of photoexcited para-nitroaniline: solvation, charge transfer, internal conversion and cooling journal, June 2000

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Time-dependent density functional theory Ehrenfest dynamics: Collisions between atomic oxygen and graphite clusters journal, April 2007

Geometry optimization of molecular structures in solution by the polarizable continuum model journal, March 1998

Modeling Ultrafast Solvated Electronic Dynamics Using Time-Dependent Density Functional Theory and Polarizable Continuum Model journal, February 2012

Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme journal, May 1976

Remarks on the use of the apparent surface charges (ASC) methods in solvation problems: Iterative versus matrix-inversion procedures and the renormalization of the apparent charges journal, December 1995

Time-Dependent Stokes Shift and Its Calculation from Solvent Dielectric Dispersion Data journal, April 1997

Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent journal, November 1994

Reduced electronic density matrices, effective Hamiltonians, and nonlinear susceptibilities of conjugated polyenes journal, December 1995

A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations journal, July 1990

Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects journal, February 1981

Density-Functional Theory for Time-Dependent Systems journal, March 1984

Relaxation of Optically Excited p -Nitroaniline: Semiempirical Quantum-Chemical Calculations Compared to Femtosecond Experimental Results journal, December 2000

Time dependent solvation: a new frontier for quantum mechanical continuum models journal, October 2005

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A variational formulation of the polarizable continuum model journal, July 2010

Solvent Effects on Intramolecular Charge Transfer Dynamics in a Fullerene Derivative journal, February 2013

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Femtosecond resolved solvation dynamics in polar solvents journal, January 1989

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Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems journal, November 2000

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Equation of Motion for the Solvent Polarization Apparent Charges in the Polarizable Continuum Model: Application to Real-Time TDDFT journal, December 2014

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A dielectric continuum molecular dynamics method journal, January 2001

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Quantum Mechanical Continuum Solvation Models journal, August 2005

Solvated First-Principles Excited-State Charge-Transfer Dynamics with Time-Dependent Polarizable Continuum Model and Solvent Dielectric Relaxation journal, September 2012

QM/MM: what have we learned, where are we, and where do we go from here? journal, July 2006

Hybrid Quantum and Molecular Mechanical Simulations: An Alternative Avenue to Solvent Effects in Organic Chemistry journal, January 1996

Quantum mechanical calculations coupled with a dynamical continuum model for the description of dielectric relaxation: Time dependent Stokes shift of coumarin C153 in polar solvents journal, November 2003

A time-dependent polarizable continuum model: Theory and application journal, April 2005

A complex plane representation of dielectric and mechanical relaxation processes in some polymers journal, January 1967

Efficient first-principles electronic dynamics journal, May 2011

Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model journal, April 2003

Reaction field treatment of charge penetration
journal, April 2000

Vertical electronic excitation with a dielectric continuum model of solvation including volume polarization. I. Theory
journal, July 2009

Femtosecond relaxation of photoexcited para-nitroaniline: solvation, charge transfer, internal conversion and cooling
journal, June 2000

Polarizable continuum model: Polarizable continuum model
journal, January 2012

Time-dependent density functional theory Ehrenfest dynamics: Collisions between atomic oxygen and graphite clusters
journal, April 2007

Geometry optimization of molecular structures in solution by the polarizable continuum model
journal, March 1998

Modeling Ultrafast Solvated Electronic Dynamics Using Time-Dependent Density Functional Theory and Polarizable Continuum Model
journal, February 2012

Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
journal, May 1976

Remarks on the use of the apparent surface charges (ASC) methods in solvation problems: Iterative versus matrix-inversion procedures and the renormalization of the apparent charges
journal, December 1995

Time-Dependent Stokes Shift and Its Calculation from Solvent Dielectric Dispersion Data
journal, April 1997

Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent
journal, November 1994

Reduced electronic density matrices, effective Hamiltonians, and nonlinear susceptibilities of conjugated polyenes
journal, December 1995

A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
journal, July 1990

Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects
journal, February 1981

Density-Functional Theory for Time-Dependent Systems
journal, March 1984

Relaxation of Optically Excited p -Nitroaniline: Semiempirical Quantum-Chemical Calculations Compared to Femtosecond Experimental Results
journal, December 2000

Time dependent solvation: a new frontier for quantum mechanical continuum models
journal, October 2005

Dispersion and Absorption in Dielectrics I. Alternating Current Characteristics
journal, April 1941

A variational formulation of the polarizable continuum model
journal, July 2010

Solvent Effects on Intramolecular Charge Transfer Dynamics in a Fullerene Derivative
journal, February 2013

Ab Initio Quantum Chemical and Mixed Quantum Mechanics/Molecular Mechanics (Qm/Mm) Methods for Studying Enzymatic Catalysis
journal, May 2005

Density-functional theory for time-dependent systems
journal, January 1987

Femtosecond resolved solvation dynamics in polar solvents
journal, January 1989

QM/MM Methods for Biomolecular Systems
journal, January 2009

Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems
journal, November 2000

Dielectric relaxation in solids
journal, January 1999

Equation of Motion for the Solvent Polarization Apparent Charges in the Polarizable Continuum Model: Application to Real-Time TDDFT
journal, December 2014

Electrostatic potential inside ionic solutions confined by dielectrics: a variational approach
journal, January 2001

A dielectric continuum molecular dynamics method
journal, January 2001

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
journal, August 1999

Continuous surface charge polarizable continuum models of solvation. I. General formalism
journal, March 2010

A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
journal, August 1997

Quantum Mechanical Continuum Solvation Models
journal, August 2005

Solvated First-Principles Excited-State Charge-Transfer Dynamics with Time-Dependent Polarizable Continuum Model and Solvent Dielectric Relaxation
journal, September 2012

QM/MM: what have we learned, where are we, and where do we go from here?
journal, July 2006

Hybrid Quantum and Molecular Mechanical Simulations: An Alternative Avenue to Solvent Effects in Organic Chemistry
journal, January 1996

Quantum mechanical calculations coupled with a dynamical continuum model for the description of dielectric relaxation: Time dependent Stokes shift of coumarin C153 in polar solvents
journal, November 2003

A time-dependent polarizable continuum model: Theory and application
journal, April 2005

A complex plane representation of dielectric and mechanical relaxation processes in some polymers
journal, January 1967

Efficient first-principles electronic dynamics
journal, May 2011

Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
journal, April 2003