Chemical Reactivity in the Ground and the Excited State

Maurizio Persico; Nadia Rega; Maurizio Cossi; Ignacio Soteras; Damián Blanco; Oscar Huertas; Axel Bidon-Chanal; F. Javier Luque; Donald G. Truhlar; Josefredo R. Pliego; Branka M. Ladanyi; Marshall D. Newton; Wolfgang Domcke; Andrzej L. Sobolewski; Damien Laage; Irene Burghardt; James T. Hynes; Giovanni Granucci; Vanessa M. Huxter; Gregory D. Scholes; Carles Curutchet

doi:10.1002/9780470515235.ch3

Chemical Reactivity in the Ground and the Excited State

Maurizio Persico, Nadia Rega, Maurizio Cossi, Ignacio Soteras, Damián Blanco, Oscar Huertas, Axel Bidon-Chanal, F. Javier Luque, Donald G. Truhlar, Josefredo R. Pliego, Branka M. Ladanyi, Marshall D. Newton, Wolfgang Domcke, Andrzej L. Sobolewski, Damien Laage, Irene Burghardt, James T. Hynes, Giovanni Granucci, Vanessa M. Huxter, Gregory D. ScholesCarles Curutchet

Research output: Chapter in Book/Report/Conference proceeding › Chapter

Original language	English (US)
Title of host publication	Continuum Solvation Models in Chemical Physics
Subtitle of host publication	From Theory to Applications
Publisher	John Wiley & Sons, Ltd
Pages	313-497
Number of pages	185
ISBN (Print)	9780470029381
DOIs	https://doi.org/10.1002/9780470515235.ch3
State	Published - Dec 7 2007
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Chemistry

Keywords

Atom-atom interaction parameters
Cavitation energy
Geometry optimizations and frequency calculations
Pierotti's hard sphere formalism
Polarizable continuum model (PCM) calculations
Potential energy surfaces (PES)
Solute electronic polarization
Solute-solvent interactions
Solvent-induced geometrical distortions
Stable precursor complexes

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10.1002/9780470515235.ch3

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Persico, M., Rega, N., Cossi, M., Soteras, I., Blanco, D., Huertas, O., Bidon-Chanal, A., Luque, F. J., Truhlar, D. G., Pliego, J. R., Ladanyi, B. M., Newton, M. D., Domcke, W., Sobolewski, A. L., Laage, D., Burghardt, I., Hynes, J. T., Granucci, G., Huxter, V. M., ... Curutchet, C. (2007). Chemical Reactivity in the Ground and the Excited State. In Continuum Solvation Models in Chemical Physics: From Theory to Applications (pp. 313-497). John Wiley & Sons, Ltd. https://doi.org/10.1002/9780470515235.ch3

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title = "Chemical Reactivity in the Ground and the Excited State",

keywords = "Atom-atom interaction parameters, Cavitation energy, Geometry optimizations and frequency calculations, Pierotti's hard sphere formalism, Polarizable continuum model (PCM) calculations, Potential energy surfaces (PES), Solute electronic polarization, Solute-solvent interactions, Solvent-induced geometrical distortions, Stable precursor complexes",

author = "Maurizio Persico and Nadia Rega and Maurizio Cossi and Ignacio Soteras and Dami{\'a}n Blanco and Oscar Huertas and Axel Bidon-Chanal and Luque, {F. Javier} and Truhlar, {Donald G.} and Pliego, {Josefredo R.} and Ladanyi, {Branka M.} and Newton, {Marshall D.} and Wolfgang Domcke and Sobolewski, {Andrzej L.} and Damien Laage and Irene Burghardt and Hynes, {James T.} and Giovanni Granucci and Huxter, {Vanessa M.} and Scholes, {Gregory D.} and Carles Curutchet",

year = "2007",

month = dec,

day = "7",

doi = "10.1002/9780470515235.ch3",

language = "English (US)",

isbn = "9780470029381",

pages = "313--497",

booktitle = "Continuum Solvation Models in Chemical Physics",

publisher = "John Wiley & Sons, Ltd",

}

Persico, M, Rega, N, Cossi, M, Soteras, I, Blanco, D, Huertas, O, Bidon-Chanal, A, Luque, FJ, Truhlar, DG, Pliego, JR, Ladanyi, BM, Newton, MD, Domcke, W, Sobolewski, AL, Laage, D, Burghardt, I, Hynes, JT, Granucci, G, Huxter, VM, Scholes, GD & Curutchet, C 2007, Chemical Reactivity in the Ground and the Excited State. in Continuum Solvation Models in Chemical Physics: From Theory to Applications. John Wiley & Sons, Ltd, pp. 313-497. https://doi.org/10.1002/9780470515235.ch3

TY - CHAP

T1 - Chemical Reactivity in the Ground and the Excited State

AU - Persico, Maurizio

AU - Rega, Nadia

AU - Cossi, Maurizio

AU - Soteras, Ignacio

AU - Blanco, Damián

AU - Huertas, Oscar

AU - Bidon-Chanal, Axel

AU - Luque, F. Javier

AU - Truhlar, Donald G.

AU - Pliego, Josefredo R.

AU - Ladanyi, Branka M.

AU - Newton, Marshall D.

AU - Domcke, Wolfgang

AU - Sobolewski, Andrzej L.

AU - Laage, Damien

AU - Burghardt, Irene

AU - Hynes, James T.

AU - Granucci, Giovanni

AU - Huxter, Vanessa M.

AU - Scholes, Gregory D.

AU - Curutchet, Carles

PY - 2007/12/7

Y1 - 2007/12/7

KW - Atom-atom interaction parameters

KW - Cavitation energy

KW - Geometry optimizations and frequency calculations

KW - Pierotti's hard sphere formalism

KW - Polarizable continuum model (PCM) calculations

KW - Potential energy surfaces (PES)

KW - Solute electronic polarization

KW - Solute-solvent interactions

KW - Solvent-induced geometrical distortions

KW - Stable precursor complexes

UR - http://www.scopus.com/inward/record.url?scp=84889295591&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84889295591&partnerID=8YFLogxK

U2 - 10.1002/9780470515235.ch3

DO - 10.1002/9780470515235.ch3

M3 - Chapter

AN - SCOPUS:84889295591

SN - 9780470029381

SP - 313

EP - 497

BT - Continuum Solvation Models in Chemical Physics

PB - John Wiley & Sons, Ltd

ER -

Chemical Reactivity in the Ground and the Excited State

All Science Journal Classification (ASJC) codes

Keywords

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