Info
- Utilizzare la checkbox di selezione a fianco di ciascun documento per attivare le funzionalità di stampa, invio email, download nei formati disponibili del (i) record.
Continuum solvation models in chemical physics [[electronic resource] ] : from theory to applications / / edited by Benedetta Mennucci and Roberto Cammi
| Continuum solvation models in chemical physics [[electronic resource] ] : from theory to applications / / edited by Benedetta Mennucci and Roberto Cammi |
| Pubbl/distr/stampa | Chichester, England ; ; Hoboken, NJ, : John Wiley & Sons, c2007 |
| Descrizione fisica | 1 online resource (643 p.) |
| Disciplina |
541.34
541/.34 |
| Altri autori (Persone) |
MennucciBenedetta
CammiRoberto |
| Soggetto topico |
Solvation
Chemistry, Physical and theoretical |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-281-31815-9
9786611318154 0-470-51523-6 0-470-51522-8 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Continuum Solvation Models in Chemical Physics; Contents; Contributors; Preface; 1 Modern Theories of Continuum Models; 1.1 The Physical Model (Jacopo Tomasi); 1.2 Integral Equation Approaches for Continuum Models (Eric Cancès); 1.3 Cavity Surfaces and their Discretization (Christian Silvio Pomelli); 1.4 A Lagrangian Formulation for Continuum Models (Marco Caricato, Giovanni Scalmani and Michael J. Frisch); 1.5 The Quantum Mechanical Formulation of Continuum Models (Roberto Cammi); 1.6 Nonlocal Solvation Theories (Michail V. Basilevsky and Gennady N. Chuev)
1.7 Continuum Models for Excited States (Benedetta Mennucci)2 Properties and Spectroscopies; 2.1 Computational Modelling of the Solvent-Solute Effect on NMR Molecular Parameters by a Polarizable Continuum Model (Joanna Sadlej and Magdalena Pecul); 2.2 EPR Spectra of Organic Free Radicals in Solution from an Integrated Computational Approach (Vincenzo Barone, Paola Cimino and Michele Pavone); 2.3 Continuum Solvation Approaches to Vibrational Properties (Chiara Cappelli); 2.4 Vibrational Circular Dichroism (Philip J. Stephens and Frank J. Devlin) 2.5 Solvent Effects on Natural Optical Activity (Magdalena Pecul and Kenneth Ruud)2.6 Raman Optical Activity (Werner Hug); 2.7 Macroscopic Nonlinear Optical Properties from Cavity Models (Roberto Cammi and Benedetta Mennucci); 2.8 Birefringences in Liquids (Antonio Rizzo); 2.9 Anisotropic Fluids (Alberta Ferrarini); 2.10 Homogeneous and Heterogeneous Solvent Models for Nonlinear Optical Properties (Hans Ågren and Kurt V. Mikkelsen); 2.11 Molecules at Surfaces and Interfaces (Stefano Corni and Luca Frediani); 3 Chemical Reactivity in the Ground and the Excited State 3.1 First and Second Derivatives of the Free Energy in Solution (Maurizio Cossi and Nadia Rega)3.2 Solvent Effects in Chemical Equilibria (Ignacio Soteras, Damián Blanco, Oscar Huertas, Axel Bidon-Chanal and F. Javier Luque); 3.3 Transition State Theory and Chemical Reaction Dynamics in Solution (Donald G. Truhlar and Josefredo R. Pliego Jr.); 3.4 Solvation Dynamics (Branka M. Ladanyi); 3.5 The Role of Solvation in Electron Transfer: Theoretical and Computational Aspects (Marshall D. Newton) 3.6 Electron-driven Proton Transfer Processes in the Solvation of Excited States (Wolfgang Domcke and Andrzej L. Sobolewski)3.7 Nonequilibrium Solvation and Conical Intersections (Damien Laage, Irene Burghardt and James T. Hynes); 3.8 Photochemistry in Condensed Phase (Maurizio Persico and Giovanni Granucci); 3.9 Excitation Energy Transfer and the Role of the Refractive Index (Vanessa M. Huxter and Gregory D. Scholes); 3.10 Modelling Solvent Effects in Photoinduced Energy and Electron Transfers: the Electronic Coupling (Carles Curutchet); 4 Beyond the Continuum Approach 4.1 Conformational Sampling in Solution (Modesto Orozco, Ivan Marchán and Ignacio Soteras) |
| Record Nr. | UNINA-9910144262803321 |
| Chichester, England ; ; Hoboken, NJ, : John Wiley & Sons, c2007 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Continuum solvation models in chemical physics [[electronic resource] ] : from theory to applications / / edited by Benedetta Mennucci and Roberto Cammi
| Continuum solvation models in chemical physics [[electronic resource] ] : from theory to applications / / edited by Benedetta Mennucci and Roberto Cammi |
| Pubbl/distr/stampa | Chichester, England ; ; Hoboken, NJ, : John Wiley & Sons, c2007 |
| Descrizione fisica | 1 online resource (643 p.) |
| Disciplina |
541.34
541/.34 |
| Altri autori (Persone) |
MennucciBenedetta
CammiRoberto |
| Soggetto topico |
Solvation
Chemistry, Physical and theoretical |
| ISBN |
1-281-31815-9
9786611318154 0-470-51523-6 0-470-51522-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Continuum Solvation Models in Chemical Physics; Contents; Contributors; Preface; 1 Modern Theories of Continuum Models; 1.1 The Physical Model (Jacopo Tomasi); 1.2 Integral Equation Approaches for Continuum Models (Eric Cancès); 1.3 Cavity Surfaces and their Discretization (Christian Silvio Pomelli); 1.4 A Lagrangian Formulation for Continuum Models (Marco Caricato, Giovanni Scalmani and Michael J. Frisch); 1.5 The Quantum Mechanical Formulation of Continuum Models (Roberto Cammi); 1.6 Nonlocal Solvation Theories (Michail V. Basilevsky and Gennady N. Chuev)
1.7 Continuum Models for Excited States (Benedetta Mennucci)2 Properties and Spectroscopies; 2.1 Computational Modelling of the Solvent-Solute Effect on NMR Molecular Parameters by a Polarizable Continuum Model (Joanna Sadlej and Magdalena Pecul); 2.2 EPR Spectra of Organic Free Radicals in Solution from an Integrated Computational Approach (Vincenzo Barone, Paola Cimino and Michele Pavone); 2.3 Continuum Solvation Approaches to Vibrational Properties (Chiara Cappelli); 2.4 Vibrational Circular Dichroism (Philip J. Stephens and Frank J. Devlin) 2.5 Solvent Effects on Natural Optical Activity (Magdalena Pecul and Kenneth Ruud)2.6 Raman Optical Activity (Werner Hug); 2.7 Macroscopic Nonlinear Optical Properties from Cavity Models (Roberto Cammi and Benedetta Mennucci); 2.8 Birefringences in Liquids (Antonio Rizzo); 2.9 Anisotropic Fluids (Alberta Ferrarini); 2.10 Homogeneous and Heterogeneous Solvent Models for Nonlinear Optical Properties (Hans Ågren and Kurt V. Mikkelsen); 2.11 Molecules at Surfaces and Interfaces (Stefano Corni and Luca Frediani); 3 Chemical Reactivity in the Ground and the Excited State 3.1 First and Second Derivatives of the Free Energy in Solution (Maurizio Cossi and Nadia Rega)3.2 Solvent Effects in Chemical Equilibria (Ignacio Soteras, Damián Blanco, Oscar Huertas, Axel Bidon-Chanal and F. Javier Luque); 3.3 Transition State Theory and Chemical Reaction Dynamics in Solution (Donald G. Truhlar and Josefredo R. Pliego Jr.); 3.4 Solvation Dynamics (Branka M. Ladanyi); 3.5 The Role of Solvation in Electron Transfer: Theoretical and Computational Aspects (Marshall D. Newton) 3.6 Electron-driven Proton Transfer Processes in the Solvation of Excited States (Wolfgang Domcke and Andrzej L. Sobolewski)3.7 Nonequilibrium Solvation and Conical Intersections (Damien Laage, Irene Burghardt and James T. Hynes); 3.8 Photochemistry in Condensed Phase (Maurizio Persico and Giovanni Granucci); 3.9 Excitation Energy Transfer and the Role of the Refractive Index (Vanessa M. Huxter and Gregory D. Scholes); 3.10 Modelling Solvent Effects in Photoinduced Energy and Electron Transfers: the Electronic Coupling (Carles Curutchet); 4 Beyond the Continuum Approach 4.1 Conformational Sampling in Solution (Modesto Orozco, Ivan Marchán and Ignacio Soteras) |
| Record Nr. | UNINA-9910830865203321 |
| Chichester, England ; ; Hoboken, NJ, : John Wiley & Sons, c2007 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Continuum solvation models in chemical physics [[electronic resource] ] : from theory to applications / / edited by Benedetta Mennucci and Roberto Cammi
| Continuum solvation models in chemical physics [[electronic resource] ] : from theory to applications / / edited by Benedetta Mennucci and Roberto Cammi |
| Pubbl/distr/stampa | Chichester, England ; ; Hoboken, NJ, : John Wiley & Sons, c2007 |
| Descrizione fisica | 1 online resource (643 p.) |
| Disciplina |
541.34
541/.34 |
| Altri autori (Persone) |
MennucciBenedetta
CammiRoberto |
| Soggetto topico |
Solvation
Chemistry, Physical and theoretical |
| ISBN |
1-281-31815-9
9786611318154 0-470-51523-6 0-470-51522-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Continuum Solvation Models in Chemical Physics; Contents; Contributors; Preface; 1 Modern Theories of Continuum Models; 1.1 The Physical Model (Jacopo Tomasi); 1.2 Integral Equation Approaches for Continuum Models (Eric Cancès); 1.3 Cavity Surfaces and their Discretization (Christian Silvio Pomelli); 1.4 A Lagrangian Formulation for Continuum Models (Marco Caricato, Giovanni Scalmani and Michael J. Frisch); 1.5 The Quantum Mechanical Formulation of Continuum Models (Roberto Cammi); 1.6 Nonlocal Solvation Theories (Michail V. Basilevsky and Gennady N. Chuev)
1.7 Continuum Models for Excited States (Benedetta Mennucci)2 Properties and Spectroscopies; 2.1 Computational Modelling of the Solvent-Solute Effect on NMR Molecular Parameters by a Polarizable Continuum Model (Joanna Sadlej and Magdalena Pecul); 2.2 EPR Spectra of Organic Free Radicals in Solution from an Integrated Computational Approach (Vincenzo Barone, Paola Cimino and Michele Pavone); 2.3 Continuum Solvation Approaches to Vibrational Properties (Chiara Cappelli); 2.4 Vibrational Circular Dichroism (Philip J. Stephens and Frank J. Devlin) 2.5 Solvent Effects on Natural Optical Activity (Magdalena Pecul and Kenneth Ruud)2.6 Raman Optical Activity (Werner Hug); 2.7 Macroscopic Nonlinear Optical Properties from Cavity Models (Roberto Cammi and Benedetta Mennucci); 2.8 Birefringences in Liquids (Antonio Rizzo); 2.9 Anisotropic Fluids (Alberta Ferrarini); 2.10 Homogeneous and Heterogeneous Solvent Models for Nonlinear Optical Properties (Hans Ågren and Kurt V. Mikkelsen); 2.11 Molecules at Surfaces and Interfaces (Stefano Corni and Luca Frediani); 3 Chemical Reactivity in the Ground and the Excited State 3.1 First and Second Derivatives of the Free Energy in Solution (Maurizio Cossi and Nadia Rega)3.2 Solvent Effects in Chemical Equilibria (Ignacio Soteras, Damián Blanco, Oscar Huertas, Axel Bidon-Chanal and F. Javier Luque); 3.3 Transition State Theory and Chemical Reaction Dynamics in Solution (Donald G. Truhlar and Josefredo R. Pliego Jr.); 3.4 Solvation Dynamics (Branka M. Ladanyi); 3.5 The Role of Solvation in Electron Transfer: Theoretical and Computational Aspects (Marshall D. Newton) 3.6 Electron-driven Proton Transfer Processes in the Solvation of Excited States (Wolfgang Domcke and Andrzej L. Sobolewski)3.7 Nonequilibrium Solvation and Conical Intersections (Damien Laage, Irene Burghardt and James T. Hynes); 3.8 Photochemistry in Condensed Phase (Maurizio Persico and Giovanni Granucci); 3.9 Excitation Energy Transfer and the Role of the Refractive Index (Vanessa M. Huxter and Gregory D. Scholes); 3.10 Modelling Solvent Effects in Photoinduced Energy and Electron Transfers: the Electronic Coupling (Carles Curutchet); 4 Beyond the Continuum Approach 4.1 Conformational Sampling in Solution (Modesto Orozco, Ivan Marchán and Ignacio Soteras) |
| Record Nr. | UNINA-9910841247503321 |
| Chichester, England ; ; Hoboken, NJ, : John Wiley & Sons, c2007 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||