(Q46982843)

English

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

scientific article published in March 2006

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scholarly article

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Europe PubMed Central

PubMed publication ID

27 December 2017

http://europepmc.org/abstract/MED/16526845

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 (English)

1 reference

Europe PubMed Central

PubMed publication ID

27 December 2017

http://europepmc.org/abstract/MED/16526845

density functional theory

1 reference

based on heuristic

inferred from title

time-dependent density functional theory

1 reference

based on heuristic

inferred from title

Benedetta Mennucci

3

1 reference

Europe PubMed Central

PubMed publication ID

27 December 2017

http://europepmc.org/abstract/MED/16526845

Vincenzo Barone

6

object named as

Vincenzo Barone

1 reference

Europe PubMed Central

PubMed publication ID

27 December 2017

4

object named as

Jacopo Tomasi

1 reference

Europe PubMed Central

PubMed publication ID

27 December 2017

http://europepmc.org/abstract/MED/16526845

5

object named as

Roberto Cammi

1 reference

Europe PubMed Central

PubMed publication ID

27 December 2017

http://europepmc.org/abstract/MED/16526845

author name string

Giovanni Scalmani

1

1 reference

Europe PubMed Central

PubMed publication ID

27 December 2017

http://europepmc.org/abstract/MED/16526845

Michael J Frisch

2

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Europe PubMed Central

PubMed publication ID

27 December 2017

http://europepmc.org/abstract/MED/16526845

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publication date

1 March 2006

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Europe PubMed Central

PubMed publication ID

27 December 2017

http://europepmc.org/abstract/MED/16526845

Journal of Chemical Physics

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PubMed publication ID

27 December 2017

http://europepmc.org/abstract/MED/16526845

124

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Europe PubMed Central

PubMed publication ID

27 December 2017

http://europepmc.org/abstract/MED/16526845

9

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Europe PubMed Central

PubMed publication ID

27 December 2017

http://europepmc.org/abstract/MED/16526845

94107

1 reference

Europe PubMed Central

PubMed publication ID

27 December 2017

http://europepmc.org/abstract/MED/16526845

Time-dependent density functional theory.

1 reference

https://api.crossref.org/works/10.1063%2F1.2173258

21 January 2018

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

1 reference

https://api.crossref.org/works/10.1063%2F1.2173258

21 January 2018

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

1 reference

https://api.crossref.org/works/10.1063%2F1.2173258

21 January 2018

Ab initio model to predict NMR shielding tensors for solutes in liquid crystals

1 reference

https://api.crossref.org/works/10.1063%2F1.2173258

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.2173258

21 January 2018

Unified Approach for Molecular Dynamics and Density-Functional Theory

1 reference

https://api.crossref.org/works/10.1063%2F1.2173258

21 January 2018

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

1 reference

https://api.crossref.org/works/10.1063%2F1.2173258

21 January 2018

Quantum mechanical continuum solvation models.

1 reference

https://api.crossref.org/works/10.1063%2F1.2173258

21 January 2018

Density-functional thermochemistry. III. The role of exact exchange

1 reference

https://api.crossref.org/works/10.1063%2F1.2173258

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.2173258

21 January 2018

Toward a systematic molecular orbital theory for excited states

1 reference

https://api.crossref.org/works/10.1063%2F1.2173258

21 January 2018

Photoinduced intramolecular charge transfer in 4-(dimethyl)aminobenzonitrile--a theoretical perspective

1 reference

https://api.crossref.org/works/10.1063%2F1.2173258

21 January 2018

Singlet excited-state behavior of uracil and thymine in aqueous solution: a combined experimental and computational study of 11 uracil derivatives

1 reference

https://api.crossref.org/works/10.1063%2F1.2173258

21 January 2018

Multiconfigurational self-consistent field linear response for the polarizable continuum model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution

1 reference

https://api.crossref.org/works/10.1063%2F1.2173258

21 January 2018

Structural Changes Accompanying Intramolecular Electron Transfer: Focus on Twisted Intramolecular Charge-Transfer States and Structures

1 reference

https://api.crossref.org/works/10.1063%2F1.2173258

21 January 2018

Ab Initio Study of the Electronic Excited States in 4-(N,N-Dimethylamino)benzonitrile with Inclusion of Solvent Effects: The Internal Charge Transfer Process

1 reference

https://api.crossref.org/works/10.1063%2F1.2173258

21 January 2018

Time-dependent density functional theory for molecules in liquid solutions

1 reference

https://api.crossref.org/works/10.1063%2F1.2173258

21 January 2018

Adiabatic time-dependent density functional methods for excited state properties

1 reference

https://api.crossref.org/works/10.1063%2F1.2173258

21 January 2018

The analytic configuration interaction gradient method: Application to the cyclic and open isomers of the S3 molecule

1 reference

https://api.crossref.org/works/10.1063%2F1.2173258

21 January 2018

Identifiers

10.1063/1.2173258

1 reference

Europe PubMed Central

PubMed publication ID

27 December 2017

http://europepmc.org/abstract/MED/16526845

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

27 December 2017

http://europepmc.org/abstract/MED/16526845

ResearchGate publication ID

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