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

Journal Article · · The Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4906083· OSTI ID:1228124
 [1];  [1]; ORCiD logo [2];  [1]
  1. Department of Chemistry, University of Washington, Seattle, Washington 98195, USA
  2. Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa, Italy
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Sponsoring Organization:
USDOE
Grant/Contract Number:
SC0006863
OSTI ID:
1228124
Journal Information:
The Journal of Chemical Physics, Journal Name: The Journal of Chemical Physics Vol. 142 Journal Issue: 3; ISSN 0021-9606
Publisher:
American Institute of PhysicsCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 29 works
Citation information provided by
Web of Science

References (41)

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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
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

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