(Q51629296)

8 April 2018

title

A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution. (English)

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8 April 2018

density functional theory

main subject

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2

Vincenzo Barone

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8 April 2018

Roberto Improta

1

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8 April 2018

Giovanni Scalmani

series ordinal

3

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8 April 2018

Michael J Frisch

series ordinal

4

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language of work or name

English

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publication date

1 August 2006

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8 April 2018

Journal of Chemical Physics

published in

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8 April 2018

volume

125

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8 April 2018

issue

5

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8 April 2018

page(s)

054103

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8 April 2018

Quantum mechanical continuum solvation models.

cites work

1 reference

Complete structural and magnetic characterization of biological radicals in solution by an integrated quantum mechanical approach: glycyl radical as a case study

21 January 2018

1 reference

Excited states and solvatochromic shifts within a nonequilibrium solvation approach:A new formulation of the integral equation formalism method at the selfconsistent field, configuration interaction, and multiconfiguration self-consistent field level

21 January 2018

1 reference

Formation and relaxation of excited states in solution: a new time dependent polarizable continuum model based on time dependent density functional theory.

21 January 2018

1 reference

Toward a systematic molecular orbital theory for excited states

21 January 2018

1 reference

Undoing static correlation: long-range charge transfer in time-dependent density-functional theory.

21 January 2018

1 reference

New hints on the Ph-driven tautomeric equilibria of the topotecan anticancer drug in aqueous solutions from an integrated spectroscopic and quantum-mechanical approach

21 January 2018

1 reference

Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model

21 January 2018

1 reference

Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models

21 January 2018

1 reference

Electronic excitation energies of molecules in solution within continuum solvation models: Investigating the discrepancy between state-specific and linear-response methods

21 January 2018

1 reference

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

21 January 2018

1 reference

Time-dependent density functional theory for molecules in liquid solutions

21 January 2018

1 reference

New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.2222364

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8 April 2018

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8 April 2018