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Reviews in Computational Chemistry, Volume 26 - Kenny B. Lipkowitz
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Kenny B. Lipkowitz:
Reviews in Computational Chemistry, Volume 26 - nouveau livre

2006, ISBN: 9780470399538

ID: 9780470399538

Inhaltsangabe1. Computations of Noncovalent p Interactions (C. David Sherrill).Introduction.Challenges for Computing p Interactions.Electron Correlation Problem.Basis Set Problem.Basis Set Superposition Errors and the Counterpoise Correction.Additive Basis/Correlation Approximations.Reducing Computational Cost.Truncated Basis Sets.Pauling Points.Resolution of the Identity and Local Correlation.Approximations.Spin-Component-Scaled MP2.Explicitly Correlated R12 and F12 Methods.Density Functional Approaches.Semiempirical Methods and Molecular Mechanics.Analysis Using Symmetry-Adapted Perturbation Theory.Concluding Remarks.Appendix: Extracting Energy Components from the SAPT2006 Program.Acknowledgments.References.2. Reliable Electronic Structure Computations for Weak Noncovalent Interactions in Clusters (Gregory S. Tschumper).Introduction and Scope.Clusters and Weak Noncovalent Interactions.Computational Methods.Weak Noncovalent Interactions.Historical Perspective.Some Notes about Terminology.Fundamental Concepts: A Tutorial.Model Systems and Theoretical Methods.Rigid Monomer Approximation.Supermolecular Dissociation and Interaction Energies.Counterpoise Corrections for Basis Set Superposition Error.Two-Body Approximation and Cooperative/Nonadditive Effects.Size Consistency and Extensivity of the Energy.Summary of Steps in Tutorial.High-Accuracy Computational Strategies.Primer on Electron Correlation.Primer on Atomic Orbital Basis Sets.Scaling Problem.Estimating Eint at the CCSD(T) CBS Limit: Another Tutorial.Accurate Potential Energy Surfaces.Less Demanding Computational Strategies.Second-Order M& #248 ller& #8211 Plesset Perturbation Theory.Density Functional Theory.Guidelines.Other Computational Issues.Basis Set Superposition Error and Counterpoise Corrections.Beyond Interaction Energies: Geometries and Vibrational Frequencies.Concluding Remarks.Acknowledgments.References.3. Excited States from Time-Dependent Density Functional Theory (Peter Elliott, Filipp Furche, and Kieron Burke).Introduction.Overview.Ground-State Review.Formalism.Approximate Functionals.Basis Sets.Time-Dependent Theory.Runge& #8211 Gross Theorem.Kohn& #8211 Sham Equations.Linear Response.Approximations.Implementation and Basis Sets.Density Matrix Approach.Basis Sets.Convergence for Naphthalene.Double-Zeta Basis Sets.Polarization Functions.Triple-Zeta Basis Sets.Diffuse Functions.Resolution of the Identity.Summary.Performance.Example: Naphthalene Results.Influence of the Ground-State Potential.Analyzing the Influence of the XC Kernel.Errors in Potential vs. Kernel.Understanding Linear Response TDDFT.Atoms as a Test Case.Quantum Defect.Testing TDDFT.Saving Standard Functionals.Electron Scattering.Beyond Standard Functionals.Double Excitations.Polymers.Solids.Charge Transfer.Other Topics.Ground-State XC Energy.Strong Fields.Electron Transport.4. Computing Quantum Phase Transitions (Thomas Vojta).Preamble: Motivation and History.Phase Transitions and Critical Behavior.Landau Theory.Scaling and the Renormalization Group.Finite-Size Scaling. Reviews in Computational Chemistry, Volume 26: Inhaltsangabe1. Computations of Noncovalent p Interactions (C. David Sherrill).Introduction.Challenges for Computing p Interactions.Electron Correlation Problem.Basis Set Problem.Basis Set Superposition Errors and the Counterpoise Correction.Additive Basis/Correlation Approximations.Reducing Computational Cost.Truncated Basis Sets.Pauling Points.Resolution of the Identity and Local Correlation.Approximations.Spin-Component-Scaled MP2.Explicitly Correlated R12 and F12 Methods.Density Functional Approaches.Semiempirical Methods and Molecular Mechanics.Analysis Using Symmetry-Adapted Perturbation Theory.Concluding Remarks.Appendix: Extracting Energy Components from the SAPT2006 Program.Acknowledgments.References.2. Reliable Electronic Structure Computations for Weak Noncovalent Interactions in Clusters (Gregory S. Tschumper).Introduction and Scope.Clusters and Weak Noncovalent Interactions.Computational Methods.Weak Noncovalent Interactions.Historical Perspective.Some Notes about Terminology.Fundamental Concepts: A Tutorial.Model Systems and Theoretical Methods.Rigid Monomer Approximation.Supermolecular Dissociation and Interaction Energies.Counterpoise Corrections for Basis Set Superposition Error.Two-Body Approximation and Cooperative/Nonadditive Effects.Size Consistency and Extensivity of the Energy.Summary of Steps in Tutorial.High-Accuracy Computational Strategies.Primer on Electron Correlation.Primer on Atomic Orbital Basis Sets.Scaling Problem.Estimating Eint at the CCSD(T) CBS Limit: Another Tutorial.Accurate Potential Energy Surfaces.Less Demanding Computational Strategies.Second-Order M& #248 ller& #8211 Plesset Perturbation Theory.Density Functional Theory.Guidelines.Other Computational Issues.Basis Set Superposition Error and Counterpoise Corrections.Beyond Interaction Energies: Geometries and Vibrational Frequencies.Concluding Remarks.Acknowledgments.References.3. Excited States from Time-Dependent Density Functional Theory (Peter Elliott, Filipp Furche, and Kieron Burke).Introduction.Overview.Ground-State Review.Formalism.Approximate Functionals.Basis Sets.Time-Dependent Theory.Runge& #8211 Gross Theorem.Kohn& #8211 Sham Equations.Linear Response.Approximations.Implementation and Basis Sets.Density Matrix Approach.Basis Sets.Convergence for Naphthalene.Double-Zeta Basis Sets.Polarization Functions.Triple-Zeta Basis Sets.Diffuse Functions.Resolution of the Identity.Summary.Performance.Example: Naphthalene Results.Influence of the Ground-State Potential.Analyzing the Influence of the XC Kernel.Errors in Potential vs. Kernel.Understanding Linear Response TDDFT.Atoms as a Test Case.Quantum Defect.Testing TDDFT.Saving Standard Functionals.Electron Scattering.Beyond Standard Functionals.Double Excitations.Polymers.Solids.Charge Transfer.Other Topics.Ground-State XC Energy.Strong Fields.Electron Transport.4. Computing Quantum Phase Transitions (Thomas Vojta).Preamble: Motivation and History.Phase Transitions and Critical Behavior.Landau Theory.Scaling and the Renormalization Group.Finite-Size Scaling. Chemie Chemistry Computational Chemistry & Molecular Modeling Computational Chemistry u. Molecular Modeling, John Wiley & Sons

Nouveaux livres Rheinberg-Buch.de
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Reviews in Computational Chemistry, Volume 26 - Kenny B. Lipkowitz
Livre non disponible
(*)
Kenny B. Lipkowitz:
Reviews in Computational Chemistry, Volume 26 - nouveau livre

2006, ISBN: 9780470399538

ID: 9780470399538

Inhaltsangabe1. Computations of Noncovalent p Interactions (C. David Sherrill).Introduction.Challenges for Computing p Interactions.Electron Correlation Problem.Basis Set Problem.Basis Set Superposition Errors and the Counterpoise Correction.Additive Basis/Correlation Approximations.Reducing Computational Cost.Truncated Basis Sets.Pauling Points.Resolution of the Identity and Local Correlation.Approximations.Spin-Component-Scaled MP2.Explicitly Correlated R12 and F12 Methods.Density Functional Approaches.Semiempirical Methods and Molecular Mechanics.Analysis Using Symmetry-Adapted Perturbation Theory.Concluding Remarks.Appendix: Extracting Energy Components from the SAPT2006 Program.Acknowledgments.References.2. Reliable Electronic Structure Computations for Weak Noncovalent Interactions in Clusters (Gregory S. Tschumper).Introduction and Scope.Clusters and Weak Noncovalent Interactions.Computational Methods.Weak Noncovalent Interactions.Historical Perspective.Some Notes about Terminology.Fundamental Concepts: A Tutorial.Model Systems and Theoretical Methods.Rigid Monomer Approximation.Supermolecular Dissociation and Interaction Energies.Counterpoise Corrections for Basis Set Superposition Error.Two-Body Approximation and Cooperative/Nonadditive Effects.Size Consistency and Extensivity of the Energy.Summary of Steps in Tutorial.High-Accuracy Computational Strategies.Primer on Electron Correlation.Primer on Atomic Orbital Basis Sets.Scaling Problem.Estimating Eint at the CCSD(T) CBS Limit: Another Tutorial.Accurate Potential Energy Surfaces.Less Demanding Computational Strategies.Second-Order Mø ller– Plesset Perturbation Theory.Density Functional Theory.Guidelines.Other Computational Issues.Basis Set Superposition Error and Counterpoise Corrections.Beyond Interaction Energies: Geometries and Vibrational Frequencies.Concluding Remarks.Acknowledgments.References.3. Excited States from Time-Dependent Density Functional Theory (Peter Elliott, Filipp Furche, and Kieron Burke).Introduction.Overview.Ground-State Review.Formalism.Approximate Functionals.Basis Sets.Time-Dependent Theory.Runge– Gross Theorem.Kohn– Sham Equations.Linear Response.Approximations.Implementation and Basis Sets.Density Matrix Approach.Basis Sets.Convergence for Naphthalene.Double-Zeta Basis Sets.Polarization Functions.Triple-Zeta Basis Sets.Diffuse Functions.Resolution of the Identity.Summary.Performance.Example: Naphthalene Results.Influence of the Ground-State Potential.Analyzing the Influence of the XC Kernel.Errors in Potential vs. Kernel.Understanding Linear Response TDDFT.Atoms as a Test Case.Quantum Defect.Testing TDDFT.Saving Standard Functionals.Electron Scattering.Beyond Standard Functionals.Double Excitations.Polymers.Solids.Charge Transfer.Other Topics.Ground-State XC Energy.Strong Fields.Electron Transport.4. Computing Quantum Phase Transitions (Thomas Vojta).Preamble: Motivation and History.Phase Transitions and Critical Behavior.Landau Theory.Scaling and the Renormalization Group.Finite-Size Scaling. Reviews in Computational Chemistry, Volume 26: Inhaltsangabe1. Computations of Noncovalent p Interactions (C. David Sherrill).Introduction.Challenges for Computing p Interactions.Electron Correlation Problem.Basis Set Problem.Basis Set Superposition Errors and the Counterpoise Correction.Additive Basis/Correlation Approximations.Reducing Computational Cost.Truncated Basis Sets.Pauling Points.Resolution of the Identity and Local Correlation.Approximations.Spin-Component-Scaled MP2.Explicitly Correlated R12 and F12 Methods.Density Functional Approaches.Semiempirical Methods and Molecular Mechanics.Analysis Using Symmetry-Adapted Perturbation Theory.Concluding Remarks.Appendix: Extracting Energy Components from the SAPT2006 Program.Acknowledgments.References.2. Reliable Electronic Structure Computations for Weak Noncovalent Interactions in Clusters (Gregory S. Tschumper).Introduction and Scope.Clusters and Weak Noncovalent Interactions.Computational Methods.Weak Noncovalent Interactions.Historical Perspective.Some Notes about Terminology.Fundamental Concepts: A Tutorial.Model Systems and Theoretical Methods.Rigid Monomer Approximation.Supermolecular Dissociation and Interaction Energies.Counterpoise Corrections for Basis Set Superposition Error.Two-Body Approximation and Cooperative/Nonadditive Effects.Size Consistency and Extensivity of the Energy.Summary of Steps in Tutorial.High-Accuracy Computational Strategies.Primer on Electron Correlation.Primer on Atomic Orbital Basis Sets.Scaling Problem.Estimating Eint at the CCSD(T) CBS Limit: Another Tutorial.Accurate Potential Energy Surfaces.Less Demanding Computational Strategies.Second-Order Mø ller– Plesset Perturbation Theory.Density Functional Theory.Guidelines.Other Computational Issues.Basis Set Superposition Error and Counterpoise Corrections.Beyond Interaction Energies: Geometries and Vibrational Frequencies.Concluding Remarks.Acknowledgments.References.3. Excited States from Time-Dependent Density Functional Theory (Peter Elliott, Filipp Furche, and Kieron Burke).Introduction.Overview.Ground-State Review.Formalism.Approximate Functionals.Basis Sets.Time-Dependent Theory.Runge– Gross Theorem.Kohn– Sham Equations.Linear Response.Approximations.Implementation and Basis Sets.Density Matrix Approach.Basis Sets.Convergence for Naphthalene.Double-Zeta Basis Sets.Polarization Functions.Triple-Zeta Basis Sets.Diffuse Functions.Resolution of the Identity.Summary.Performance.Example: Naphthalene Results.Influence of the Ground-State Potential.Analyzing the Influence of the XC Kernel.Errors in Potential vs. Kernel.Understanding Linear Response TDDFT.Atoms as a Test Case.Quantum Defect.Testing TDDFT.Saving Standard Functionals.Electron Scattering.Beyond Standard Functionals.Double Excitations.Polymers.Solids.Charge Transfer.Other Topics.Ground-State XC Energy.Strong Fields.Electron Transport.4. Computing Quantum Phase Transitions (Thomas Vojta).Preamble: Motivation and History.Phase Transitions and Critical Behavior.Landau Theory.Scaling and the Renormalization Group.Finite-Size Scaling. Chemie Chemistry Computational Chemistry & Molecular Modeling Computational Chemistry u. Molecular Modeling, John Wiley & Sons

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Reviews in Computational Chemistry (Reviews in Computational Chemistry #51) - Mohamed E. El-Hawary
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Mohamed E. El-Hawary:
Reviews in Computational Chemistry (Reviews in Computational Chemistry #51) - nouveau livre

12, ISBN: 9780470399538

ID: 101159780470399538

A revision of a professional text on the phenomena of chaotic vibrations in fluids and solids. Major changes reflect the latest developments in this fast-moving topic, the introduction of problems to every chapter, additional mathematics and applications, more coverage of fractals, numerous computer and physical experiments. Contains eight pages of 4-color pictures. Mathematical Physics, Physics, Reviews in Computational Chemistry (Reviews in Computational Chemistry #51)~~ Mohamed E. El-Hawary~~Mathematical Physics~~Physics~~9780470399538, en, Reviews in Computational Chemistry (Reviews in Computational Chemistry #51), Mohamed E. El-Hawary, 9780470399538, Wiley-VCH, 12/01/2008, , , , Wiley-VCH, 12/01/2008

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Reviews in Computational Chemistry, Volume 26 - Salah M. Abdel-aleem
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Salah M. Abdel-aleem:
Reviews in Computational Chemistry, Volume 26 - nouveau livre

ISBN: 9780470399538

ID: 9780470399538

Computational chemistry is increasingly used in conjunction with organic, inorganic, medicinal, biological, physical, and analytical chemistry, biotechnology, materials science, and chemical physics.This series is essential in keeping those individuals involved in these fields abreast of recent developments in computational chemistry.; PDF \ Salah M. Abdel-aleem; Scientific, Technical and Medical > Science: general issues > Scientific equipment, experiments & te, Wiley

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Reviews in Computational Chemistry, Volume 26 (eBook, PDF) - Boyd, Donald B.
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Boyd, Donald B.:
Reviews in Computational Chemistry, Volume 26 (eBook, PDF) - nouveau livre

ISBN: 9780470399538

ID: edbfd29f3c3380f814d273a1d16eedb1

Computational chemistry is increasingly used in conjunction with organic, inorganic, medicinal, biological, physical, and analytical chemistry, biotechnology, materials science, and chemical physics. This series is essential in keeping those individuals involved in these fields abreast of recent developments in computational chemistry. E-Book, [PU: Wiley]

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Détails sur le livre

Informations détaillées sur le livre - Reviews in Computational Chemistry


EAN (ISBN-13): 9780470399538
ISBN (ISBN-10): 0470399538
Date de parution: 2008
Editeur: Wiley, J
446 Pages
Langue: eng/Englisch

Livre dans la base de données depuis 26.05.2009 19:17:10
Livre trouvé récemment le 21.11.2017 07:18:34
ISBN/EAN: 9780470399538

ISBN - Autres types d'écriture:
0-470-39953-8, 978-0-470-39953-8


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