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Accurate condensed-phase quantum chemistry / / editor, Frederick R. Manby
| Accurate condensed-phase quantum chemistry / / editor, Frederick R. Manby |
| Pubbl/distr/stampa | Boca Raton : , : Taylor & Francis, , 2011 |
| Descrizione fisica | 1 online resource (214 p.) |
| Disciplina | 541/.28 |
| Altri autori (Persone) | ManbyFrederick R |
| Collana | Computation in chemistry |
| Soggetto topico |
Quantum chemistry
Condensed matter |
| Soggetto genere / forma | Electronic books. |
| ISBN |
0-429-13424-X
1-4398-0837-6 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Front cover; Contents; Series Preface; Preface; Editor; Contributors; chapter one. Laplace transform second-order Møller-Plesset methods in the atomic orbital basis for periodic systems; chapter two. Density fitting for correlated calculations in periodic systems; chapter three. The method of increments-a wavefunction-based correlation method for extended systems; chapter four. The hierarchical scheme for electron correlation in crystalline solids; chapter five. Electrostatically embedded many-body expansion for large systems
chapter six. Electron correlation in solids: Delocalized and localized orbital approacheschapter seven. Ab initio Monte Carlo simulations of liquid water; Back cover |
| Record Nr. | UNINA-9910460024603321 |
| Boca Raton : , : Taylor & Francis, , 2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Accurate condensed-phase quantum chemistry / / editor, Frederick R. Manby
| Accurate condensed-phase quantum chemistry / / editor, Frederick R. Manby |
| Pubbl/distr/stampa | Boca Raton : , : Taylor & Francis, , 2011 |
| Descrizione fisica | 1 online resource (214 p.) |
| Disciplina | 541/.28 |
| Altri autori (Persone) | ManbyFrederick R |
| Collana | Computation in chemistry |
| Soggetto topico |
Quantum chemistry
Condensed matter |
| ISBN |
0-429-13424-X
1-4398-0837-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Front cover; Contents; Series Preface; Preface; Editor; Contributors; chapter one. Laplace transform second-order Møller-Plesset methods in the atomic orbital basis for periodic systems; chapter two. Density fitting for correlated calculations in periodic systems; chapter three. The method of increments-a wavefunction-based correlation method for extended systems; chapter four. The hierarchical scheme for electron correlation in crystalline solids; chapter five. Electrostatically embedded many-body expansion for large systems
chapter six. Electron correlation in solids: Delocalized and localized orbital approacheschapter seven. Ab initio Monte Carlo simulations of liquid water; Back cover |
| Record Nr. | UNINA-9910785152103321 |
| Boca Raton : , : Taylor & Francis, , 2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Accurate condensed-phase quantum chemistry / / editor, Frederick R. Manby
| Accurate condensed-phase quantum chemistry / / editor, Frederick R. Manby |
| Pubbl/distr/stampa | Boca Raton : , : Taylor & Francis, , 2011 |
| Descrizione fisica | 1 online resource (214 p.) |
| Disciplina | 541/.28 |
| Altri autori (Persone) | ManbyFrederick R |
| Collana | Computation in chemistry |
| Soggetto topico |
Quantum chemistry
Condensed matter |
| ISBN |
0-429-13424-X
1-4398-0837-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Front cover; Contents; Series Preface; Preface; Editor; Contributors; chapter one. Laplace transform second-order Møller-Plesset methods in the atomic orbital basis for periodic systems; chapter two. Density fitting for correlated calculations in periodic systems; chapter three. The method of increments-a wavefunction-based correlation method for extended systems; chapter four. The hierarchical scheme for electron correlation in crystalline solids; chapter five. Electrostatically embedded many-body expansion for large systems
chapter six. Electron correlation in solids: Delocalized and localized orbital approacheschapter seven. Ab initio Monte Carlo simulations of liquid water; Back cover |
| Record Nr. | UNINA-9910799969803321 |
| Boca Raton : , : Taylor & Francis, , 2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Accurate condensed-phase quantum chemistry / / edited by Frederick R. Manby
| Accurate condensed-phase quantum chemistry / / edited by Frederick R. Manby |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Boca Raton, : Taylor & Francis, 2010 |
| Descrizione fisica | 1 online resource (214 p.) |
| Disciplina | 541/.28 |
| Altri autori (Persone) | ManbyFrederick R |
| Collana | Computation in chemistry |
| Soggetto topico |
Quantum chemistry
Condensed matter |
| ISBN |
0-429-13424-X
1-4398-0837-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Front cover; Contents; Series Preface; Preface; Editor; Contributors; chapter one. Laplace transform second-order Møller-Plesset methods in the atomic orbital basis for periodic systems; chapter two. Density fitting for correlated calculations in periodic systems; chapter three. The method of increments-a wavefunction-based correlation method for extended systems; chapter four. The hierarchical scheme for electron correlation in crystalline solids; chapter five. Electrostatically embedded many-body expansion for large systems
chapter six. Electron correlation in solids: Delocalized and localized orbital approacheschapter seven. Ab initio Monte Carlo simulations of liquid water; Back cover |
| Record Nr. | UNINA-9910824537103321 |
| Boca Raton, : Taylor & Francis, 2010 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Beyond Born-Oppenheimer [[electronic resource] ] : electronic non-adiabatic coupling terms and conical intersections / / by Michael Baer
| Beyond Born-Oppenheimer [[electronic resource] ] : electronic non-adiabatic coupling terms and conical intersections / / by Michael Baer |
| Autore | Baer M (Michael), <1937-> |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley, c2006 |
| Descrizione fisica | 1 online resource (254 p.) |
| Disciplina |
539.758
541/.28 |
| Soggetto topico |
Molecular dynamics - Mathematics
Born-Oppenheimer approximation Adiabatic invariants |
| Soggetto genere / forma | Electronic books |
| ISBN |
1-280-41143-0
9786610411436 0-470-32705-7 0-471-78008-1 0-471-78007-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
BEYOND BORN-OPPENHEIMER; CONTENTS; PREFACE; ABBREVIATIONS; 1 MATHEMATICAL INTRODUCTION; 1.1 Hilbert Space; 1.1.1 Eigenfunction and Electronic Nonadiabatic Coupling Term; 1.1.2 Abelian and Non-Abelian Curl Equations; 1.1.3 Abelian and Non-Abelian Divergence Equations; 1.2 Hilbert Subspace; 1.3 Vectorial First-Order Differential Equation and Line Integral; 1.3.1 Vectorial First-Order Differential Equation; 1.3.1.1 Study of Abelian Case; 1.3.1.2 Study of Non-Abelian Case; 1.3.1.3 Orthogonality; 1.3.2 Integral Equation; 1.3.2.1 Integral Equation along an Open Contour
1.3.2.2 Integral Equation along a Closed Contour1.3.3 Solution of Differential Vector Equation; 1.4 Summary and Conclusions; Problem; References; 2 BORN-OPPENHEIMER APPROACH: DIABATIZATION AND TOPOLOGICAL MATRIX; 2.1 Time-Independent Treatment; 2.1.1 Adiabatic Representation; 2.1.2 Diabatic Representation; 2.1.3 Adiabatic-to-Diabatic Transformation; 2.1.3.1 Transformation for Electronic Basis Sets; 2.1.3.2 Transformation for Nuclear Wavefunctions; 2.1.3.3 Implications Due to Adiabatic-to-Diabatic Transformation; 2.1.3.4 Final Comments; 2.2 Application of Complex Eigenfunctions 2.2.1 Introducing Time-Independent Phase Factors2.2.1.1 Adiabatic Schrödinger Equation; 2.2.1.2 Adiabatic-to-Diabatic Transformation; 2.2.2 Introducing Time-Dependent Phase Factors; 2.3 Time-Dependent Treatment; 2.3.1 Time-Dependent Perturbative Approach; 2.3.2 Time-Dependent Nonperturbative Approach; 2.3.2.1 Adiabatic Time-Dependent Electronic Basis Set; 2.3.2.2 Adiabatic Time-Dependent Nuclear Schrödinger Equation; 2.3.2.3 Time-Dependent Adiabatic-to-Diabatic Transformation; 2.3.3 Summary; Problem; 2A Appendixes; 2A.1 Dressed Nonadiabatic Coupling Matrix 2A.2 Analyticity of Adiabatic-to-Diabatic Transformation Matrix à in Spacetime ConfigurationReferences; 3 MODEL STUDIES; 3.1 Treatment of Analytical Models; 3.1.1 Two-State Systems; 3.1.1.1 Adiabatic-to-Diabatic Transformation Matrix; 3.1.1.2 Topological (D) Matrix; 3.1.1.3 The Diabatic Potential Matrix; 3.1.2 Three-State Systems; 3.1.2.1 Adiabatic-to-Diabatic Transformation Matrix; 3.1.2.2 Topological Matrix; 3.1.3 Four-State Systems; 3.1.3.1 Adiabatic-to-Diabatic Transformation Matrix; 3.1.3.2 Topological Matrix; 3.1.4 Comments Related to General Case 4.3 Quantization of Nonadiabatic Coupling Matrix: Study of Ab Initio Molecular Systems |
| Record Nr. | UNINA-9910143416003321 |
Baer M (Michael), <1937->
|
||
| Hoboken, N.J., : Wiley, c2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Beyond Born-Oppenheimer [[electronic resource] ] : electronic non-adiabatic coupling terms and conical intersections / / by Michael Baer
| Beyond Born-Oppenheimer [[electronic resource] ] : electronic non-adiabatic coupling terms and conical intersections / / by Michael Baer |
| Autore | Baer M (Michael), <1937-> |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley, c2006 |
| Descrizione fisica | 1 online resource (254 p.) |
| Disciplina |
539.758
541/.28 |
| Soggetto topico |
Molecular dynamics - Mathematics
Born-Oppenheimer approximation Adiabatic invariants |
| ISBN |
1-280-41143-0
9786610411436 0-470-32705-7 0-471-78008-1 0-471-78007-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
BEYOND BORN-OPPENHEIMER; CONTENTS; PREFACE; ABBREVIATIONS; 1 MATHEMATICAL INTRODUCTION; 1.1 Hilbert Space; 1.1.1 Eigenfunction and Electronic Nonadiabatic Coupling Term; 1.1.2 Abelian and Non-Abelian Curl Equations; 1.1.3 Abelian and Non-Abelian Divergence Equations; 1.2 Hilbert Subspace; 1.3 Vectorial First-Order Differential Equation and Line Integral; 1.3.1 Vectorial First-Order Differential Equation; 1.3.1.1 Study of Abelian Case; 1.3.1.2 Study of Non-Abelian Case; 1.3.1.3 Orthogonality; 1.3.2 Integral Equation; 1.3.2.1 Integral Equation along an Open Contour
1.3.2.2 Integral Equation along a Closed Contour1.3.3 Solution of Differential Vector Equation; 1.4 Summary and Conclusions; Problem; References; 2 BORN-OPPENHEIMER APPROACH: DIABATIZATION AND TOPOLOGICAL MATRIX; 2.1 Time-Independent Treatment; 2.1.1 Adiabatic Representation; 2.1.2 Diabatic Representation; 2.1.3 Adiabatic-to-Diabatic Transformation; 2.1.3.1 Transformation for Electronic Basis Sets; 2.1.3.2 Transformation for Nuclear Wavefunctions; 2.1.3.3 Implications Due to Adiabatic-to-Diabatic Transformation; 2.1.3.4 Final Comments; 2.2 Application of Complex Eigenfunctions 2.2.1 Introducing Time-Independent Phase Factors2.2.1.1 Adiabatic Schrödinger Equation; 2.2.1.2 Adiabatic-to-Diabatic Transformation; 2.2.2 Introducing Time-Dependent Phase Factors; 2.3 Time-Dependent Treatment; 2.3.1 Time-Dependent Perturbative Approach; 2.3.2 Time-Dependent Nonperturbative Approach; 2.3.2.1 Adiabatic Time-Dependent Electronic Basis Set; 2.3.2.2 Adiabatic Time-Dependent Nuclear Schrödinger Equation; 2.3.2.3 Time-Dependent Adiabatic-to-Diabatic Transformation; 2.3.3 Summary; Problem; 2A Appendixes; 2A.1 Dressed Nonadiabatic Coupling Matrix 2A.2 Analyticity of Adiabatic-to-Diabatic Transformation Matrix à in Spacetime ConfigurationReferences; 3 MODEL STUDIES; 3.1 Treatment of Analytical Models; 3.1.1 Two-State Systems; 3.1.1.1 Adiabatic-to-Diabatic Transformation Matrix; 3.1.1.2 Topological (D) Matrix; 3.1.1.3 The Diabatic Potential Matrix; 3.1.2 Three-State Systems; 3.1.2.1 Adiabatic-to-Diabatic Transformation Matrix; 3.1.2.2 Topological Matrix; 3.1.3 Four-State Systems; 3.1.3.1 Adiabatic-to-Diabatic Transformation Matrix; 3.1.3.2 Topological Matrix; 3.1.4 Comments Related to General Case 4.3 Quantization of Nonadiabatic Coupling Matrix: Study of Ab Initio Molecular Systems |
| Record Nr. | UNINA-9910830642703321 |
|
Baer M (Michael), <1937->
|
||
| Hoboken, N.J., : Wiley, c2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Beyond Born-Oppenheimer : electronic non-adiabatic coupling terms and conical intersections / / by Michael Baer
| Beyond Born-Oppenheimer : electronic non-adiabatic coupling terms and conical intersections / / by Michael Baer |
| Autore | Baer M (Michael), <1937-> |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley, c2006 |
| Descrizione fisica | 1 online resource (254 p.) |
| Disciplina | 541/.28 |
| Soggetto topico |
Molecular dynamics - Mathematics
Born-Oppenheimer approximation Adiabatic invariants |
| ISBN |
1-280-41143-0
9786610411436 0-470-32705-7 0-471-78008-1 0-471-78007-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
BEYOND BORN-OPPENHEIMER; CONTENTS; PREFACE; ABBREVIATIONS; 1 MATHEMATICAL INTRODUCTION; 1.1 Hilbert Space; 1.1.1 Eigenfunction and Electronic Nonadiabatic Coupling Term; 1.1.2 Abelian and Non-Abelian Curl Equations; 1.1.3 Abelian and Non-Abelian Divergence Equations; 1.2 Hilbert Subspace; 1.3 Vectorial First-Order Differential Equation and Line Integral; 1.3.1 Vectorial First-Order Differential Equation; 1.3.1.1 Study of Abelian Case; 1.3.1.2 Study of Non-Abelian Case; 1.3.1.3 Orthogonality; 1.3.2 Integral Equation; 1.3.2.1 Integral Equation along an Open Contour
1.3.2.2 Integral Equation along a Closed Contour1.3.3 Solution of Differential Vector Equation; 1.4 Summary and Conclusions; Problem; References; 2 BORN-OPPENHEIMER APPROACH: DIABATIZATION AND TOPOLOGICAL MATRIX; 2.1 Time-Independent Treatment; 2.1.1 Adiabatic Representation; 2.1.2 Diabatic Representation; 2.1.3 Adiabatic-to-Diabatic Transformation; 2.1.3.1 Transformation for Electronic Basis Sets; 2.1.3.2 Transformation for Nuclear Wavefunctions; 2.1.3.3 Implications Due to Adiabatic-to-Diabatic Transformation; 2.1.3.4 Final Comments; 2.2 Application of Complex Eigenfunctions 2.2.1 Introducing Time-Independent Phase Factors2.2.1.1 Adiabatic Schrödinger Equation; 2.2.1.2 Adiabatic-to-Diabatic Transformation; 2.2.2 Introducing Time-Dependent Phase Factors; 2.3 Time-Dependent Treatment; 2.3.1 Time-Dependent Perturbative Approach; 2.3.2 Time-Dependent Nonperturbative Approach; 2.3.2.1 Adiabatic Time-Dependent Electronic Basis Set; 2.3.2.2 Adiabatic Time-Dependent Nuclear Schrödinger Equation; 2.3.2.3 Time-Dependent Adiabatic-to-Diabatic Transformation; 2.3.3 Summary; Problem; 2A Appendixes; 2A.1 Dressed Nonadiabatic Coupling Matrix 2A.2 Analyticity of Adiabatic-to-Diabatic Transformation Matrix à in Spacetime ConfigurationReferences; 3 MODEL STUDIES; 3.1 Treatment of Analytical Models; 3.1.1 Two-State Systems; 3.1.1.1 Adiabatic-to-Diabatic Transformation Matrix; 3.1.1.2 Topological (D) Matrix; 3.1.1.3 The Diabatic Potential Matrix; 3.1.2 Three-State Systems; 3.1.2.1 Adiabatic-to-Diabatic Transformation Matrix; 3.1.2.2 Topological Matrix; 3.1.3 Four-State Systems; 3.1.3.1 Adiabatic-to-Diabatic Transformation Matrix; 3.1.3.2 Topological Matrix; 3.1.4 Comments Related to General Case 4.3 Quantization of Nonadiabatic Coupling Matrix: Study of Ab Initio Molecular Systems |
| Record Nr. | UNINA-9910877235603321 |
|
Baer M (Michael), <1937->
|
||
| Hoboken, N.J., : Wiley, c2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Discovering chemistry with natural bond orbitals [[electronic resource] /] / Frank Weinhold, Clark R. Landis
| Discovering chemistry with natural bond orbitals [[electronic resource] /] / Frank Weinhold, Clark R. Landis |
| Autore | Weinhold Frank <1941-> |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley, 2012 |
| Descrizione fisica | 1 online resource (350 p.) |
| Disciplina | 541/.28 |
| Altri autori (Persone) | LandisClark R. <1956-> |
| Soggetto topico |
Chemical bonds
Molecular orbitals |
| ISBN |
1-280-77867-9
9786613689061 1-118-22919-3 1-118-22910-X 1-118-22916-9 |
| Classificazione | SCI013050 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | 1. Getting started -- 2. Electrons in atoms -- 3. Atoms in molecules -- 4. Hybrids and bonds in molecules -- 5. Resonance delocalization corrections -- 6. Steric and electrostatic effects -- 7. Nuclear and electronic spin effects -- 8. Coordination and hyperbonding -- 9. Intermolecular interactions -- 10. Transition state species and chemical reactions -- 11. Excited state chemistry. |
| Record Nr. | UNINA-9910141258203321 |
|
Weinhold Frank <1941->
|
||
| Hoboken, N.J., : Wiley, 2012 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Discovering chemistry with natural bond orbitals / / Frank Weinhold, Clark R. Landis
| Discovering chemistry with natural bond orbitals / / Frank Weinhold, Clark R. Landis |
| Autore | Weinhold Frank <1941-> |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley, 2012 |
| Descrizione fisica | 1 online resource (350 p.) |
| Disciplina | 541/.28 |
| Altri autori (Persone) | LandisClark R. <1956-> |
| Soggetto topico |
Chemical bonds
Molecular orbitals |
| ISBN |
1-280-77867-9
9786613689061 1-118-22919-3 1-118-22910-X 1-118-22916-9 |
| Classificazione | SCI013050 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | 1. Getting started -- 2. Electrons in atoms -- 3. Atoms in molecules -- 4. Hybrids and bonds in molecules -- 5. Resonance delocalization corrections -- 6. Steric and electrostatic effects -- 7. Nuclear and electronic spin effects -- 8. Coordination and hyperbonding -- 9. Intermolecular interactions -- 10. Transition state species and chemical reactions -- 11. Excited state chemistry. |
| Record Nr. | UNINA-9910818884403321 |
|
Weinhold Frank <1941->
|
||
| Hoboken, N.J., : Wiley, 2012 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
The DV-Xα Molecular-Orbital Calculation Method / / edited by Tomohiko Ishii, Hisanobu Wakita, Kazuyoshi Ogasawara, Yang-Soo Kim
| The DV-Xα Molecular-Orbital Calculation Method / / edited by Tomohiko Ishii, Hisanobu Wakita, Kazuyoshi Ogasawara, Yang-Soo Kim |
| Edizione | [1st ed. 2015.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2015 |
| Descrizione fisica | 1 online resource (358 p.) |
| Disciplina |
541/.28
620.16 |
| Soggetto topico |
Chemistry, Physical and theoretical
Spectroscopy Metals Theoretical and Computational Chemistry Spectroscopy/Spectrometry Metallic Materials |
| ISBN | 3-319-11185-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | The DV-Xa Molecular Orbital Calculation Method and Recent Development -- Algebraic Molecular Orbital Theory -- Analytical Expression of Molecular Integrals over Slater-Type Functions for Generating their Polynomial Expressions -- Atom-Atom Interaction Potential from the Gaussian Quadrature Method and Classical Molecular Dynamics -- Comparison of Contributions to Interatomic Interactions between Covalent and Ionic Bonds from Total Energy Calculations -- Total Energy Calculation by DV-Xa Method and Its Accuracy -- Energy Expression of the Chemical Bond between Atoms in Hydrides and Oxides and Its Application to Materials Design -- Comparative Study on Optical Properties of YPO4: Mn, Zr Phosphor by Experiment and Calculation -- Applications of DV-Xa Method for New Material Design in Dye-Sensitized Solar Cell -- Microscopic Approach to Water by Using the DV-Xa Method, and Some Innovative Applications -- Electronic Structure and Chemical Bonding of Li1.1Nb0.9O2-y as a Negative Electrode Material for Lithium Secondary Batteries -- Chemical Bonding, Point Defects and Positron Lifetimes in FeSi2 from First-Principles Calculations -- Structural Analysis of Al2TiO5 at Room Temperature and at 600 ºC by DV-Xa Approach (II) -- Wavelength of Luminescence and Energy Level Structure of Binuclear Copper(I) Complex. . |
| Record Nr. | UNINA-9910298614103321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2015 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
