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->
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Hoboken, N.J., : Wiley, 2012 | ||
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Lo trovi qui: Univ. Federico II | ||
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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-9910818884403321 |
Weinhold Frank <1941->
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Hoboken, N.J., : Wiley, 2012 | ||
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Lo trovi qui: Univ. Federico II | ||
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Electronic structure calculations on graphics processing units : from quantum chemistry to condensed matter physics / / Ross C. Walker and Andreas W. Goetz, editors |
Pubbl/distr/stampa | West Sussex, England : , : Wiley, , 2016 |
Descrizione fisica | 1 online resource (448 p.) |
Disciplina | 621.39/96 |
Soggetto topico |
Electronic structure - Computer simulation
Electronic structure - Mathematical models Graphics processing units - Programming Mathematical physics |
ISBN |
1-118-67070-1
1-118-67071-X 1-118-67069-8 |
Classificazione | SCI013050 |
Formato | Materiale a stampa ![]() |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
Title Page; Copyright; Table of Contents; List of Contributors; Preface; Acknowledgments; Glossary; Abbreviations - Scientific; Abbreviations - Technical; Chapter 1: Why Graphics Processing Units; 1.1 A Historical Perspective of Parallel Computing; 1.2 The Rise of the GPU; 1.3 Parallel Computing on Central Processing Units; 1.4 Parallel Computing on Graphics Processing Units; 1.5 GPU-Accelerated Applications; References; Chapter 2: GPUs: Hardware to Software; 2.1 Basic GPU Terminology; 2.2 Architecture of GPUs; 2.3 CUDA Programming Model; 2.4 Programming and Optimization Concepts
2.5 Software Libraries for GPUs2.6 Special Features of CUDA-Enabled GPUs; References; Chapter 3: Overview of Electronic Structure Methods; 3.1 Introduction; 3.2 Hartree-Fock Theory; 3.3 Density Functional Theory; 3.4 Basis Sets; 3.5 Semiempirical Methods; 3.6 Density Functional Tight Binding; 3.7 Wave Function-Based Electron Correlation Methods; Acknowledgments; References; Chapter 4: Gaussian Basis Set Hartree-Fock, Density Functional Theory, and Beyond on GPUs; 4.1 Quantum Chemistry Review; 4.2 Hardware and CUDA Overview; 4.3 GPU ERI Evaluation; 4.4 Integral-Direct Fock Construction on GPUs 4.5 Precision Considerations4.6 Post-SCF Methods; 4.7 Example Calculations; 4.8 Conclusions and Outlook; References; Chapter 5: GPU Acceleration for Density Functional Theory with Slater-Type Orbitals; 5.1 Background; 5.2 Theory and CPU Implementation; 5.3 GPU Implementation; 5.4 Conclusion; References; Chapter 6: Wavelet-Based Density Functional Theory on Massively Parallel Hybrid Architectures; 6.1 Introductory Remarks on Wavelet Basis Sets for Density Functional Theory Implementations; 6.2 Operators in Wavelet Basis Sets; 6.3 Parallelization; 6.4 GPU Architecture 6.5 Conclusions and OutlookReferences; Chapter 7: Plane-Wave Density Functional Theory; 7.1 Introduction; 7.2 Theoretical Background; 7.3 Implementation; 7.4 Optimizations; 7.5 Performance Examples; 7.6 Exact Exchange with Plane Waves; 7.7 Summary and Outlook; 7.8 Acknowledgments; References; Appendix A: Definitions and Conventions; Appendix B: Example Kernels; Chapter 8: GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory; 8.1 Introduction; 8.2 Software Architecture for GPU-Acceleration; 8.3 Maximizing Asynchronous Progress 8.4 Libcusmm: GPU Accelerated Small Matrix Multiplications8.5 Benchmarks and Conclusions; Acknowledgments; References; Chapter 9: Grid-Based Projector-Augmented Wave Method; 9.1 Introduction; 9.2 General Overview; 9.3 Using GPUs in Ground-State Calculations; 9.4 Time-Dependent Density Functional Theory; 9.5 Random Phase Approximation for the Correlation Energy; 9.6 Summary and Outlook; Acknowledgments; References; Chapter 10: Application of Graphics Processing Units to Accelerate Real-Space Density Functional Theory and Time-Dependent Density Functional Theory Calculations; 10.1 Introduction 10.2 The Real-Space Representation |
Record Nr. | UNINA-9910136420103321 |
West Sussex, England : , : Wiley, , 2016 | ||
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Lo trovi qui: Univ. Federico II | ||
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Electronic structure calculations on graphics processing units : from quantum chemistry to condensed matter physics / / Ross C. Walker and Andreas W. Goetz, editors |
Pubbl/distr/stampa | West Sussex, England : , : Wiley, , 2016 |
Descrizione fisica | 1 online resource (448 p.) |
Disciplina | 621.39/96 |
Soggetto topico |
Electronic structure - Computer simulation
Electronic structure - Mathematical models Graphics processing units - Programming Mathematical physics |
ISBN |
1-118-67070-1
1-118-67071-X 1-118-67069-8 |
Classificazione | SCI013050 |
Formato | Materiale a stampa ![]() |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
Title Page; Copyright; Table of Contents; List of Contributors; Preface; Acknowledgments; Glossary; Abbreviations - Scientific; Abbreviations - Technical; Chapter 1: Why Graphics Processing Units; 1.1 A Historical Perspective of Parallel Computing; 1.2 The Rise of the GPU; 1.3 Parallel Computing on Central Processing Units; 1.4 Parallel Computing on Graphics Processing Units; 1.5 GPU-Accelerated Applications; References; Chapter 2: GPUs: Hardware to Software; 2.1 Basic GPU Terminology; 2.2 Architecture of GPUs; 2.3 CUDA Programming Model; 2.4 Programming and Optimization Concepts
2.5 Software Libraries for GPUs2.6 Special Features of CUDA-Enabled GPUs; References; Chapter 3: Overview of Electronic Structure Methods; 3.1 Introduction; 3.2 Hartree-Fock Theory; 3.3 Density Functional Theory; 3.4 Basis Sets; 3.5 Semiempirical Methods; 3.6 Density Functional Tight Binding; 3.7 Wave Function-Based Electron Correlation Methods; Acknowledgments; References; Chapter 4: Gaussian Basis Set Hartree-Fock, Density Functional Theory, and Beyond on GPUs; 4.1 Quantum Chemistry Review; 4.2 Hardware and CUDA Overview; 4.3 GPU ERI Evaluation; 4.4 Integral-Direct Fock Construction on GPUs 4.5 Precision Considerations4.6 Post-SCF Methods; 4.7 Example Calculations; 4.8 Conclusions and Outlook; References; Chapter 5: GPU Acceleration for Density Functional Theory with Slater-Type Orbitals; 5.1 Background; 5.2 Theory and CPU Implementation; 5.3 GPU Implementation; 5.4 Conclusion; References; Chapter 6: Wavelet-Based Density Functional Theory on Massively Parallel Hybrid Architectures; 6.1 Introductory Remarks on Wavelet Basis Sets for Density Functional Theory Implementations; 6.2 Operators in Wavelet Basis Sets; 6.3 Parallelization; 6.4 GPU Architecture 6.5 Conclusions and OutlookReferences; Chapter 7: Plane-Wave Density Functional Theory; 7.1 Introduction; 7.2 Theoretical Background; 7.3 Implementation; 7.4 Optimizations; 7.5 Performance Examples; 7.6 Exact Exchange with Plane Waves; 7.7 Summary and Outlook; 7.8 Acknowledgments; References; Appendix A: Definitions and Conventions; Appendix B: Example Kernels; Chapter 8: GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory; 8.1 Introduction; 8.2 Software Architecture for GPU-Acceleration; 8.3 Maximizing Asynchronous Progress 8.4 Libcusmm: GPU Accelerated Small Matrix Multiplications8.5 Benchmarks and Conclusions; Acknowledgments; References; Chapter 9: Grid-Based Projector-Augmented Wave Method; 9.1 Introduction; 9.2 General Overview; 9.3 Using GPUs in Ground-State Calculations; 9.4 Time-Dependent Density Functional Theory; 9.5 Random Phase Approximation for the Correlation Energy; 9.6 Summary and Outlook; Acknowledgments; References; Chapter 10: Application of Graphics Processing Units to Accelerate Real-Space Density Functional Theory and Time-Dependent Density Functional Theory Calculations; 10.1 Introduction 10.2 The Real-Space Representation |
Record Nr. | UNINA-9910816354503321 |
West Sussex, England : , : Wiley, , 2016 | ||
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Lo trovi qui: Univ. Federico II | ||
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Essentials of physical chemistry / / by Don Shillady |
Autore | Shillady Donald |
Edizione | [First edition.] |
Pubbl/distr/stampa | Boca Raton, FL : , : CRC Press, an imprint of Taylor and Francis, , 2011 |
Descrizione fisica | 1 online resource (504 p.) |
Disciplina | 541 |
Soggetto topico | Chemistry, Physical and theoretical |
ISBN |
0-429-18437-9
1-4398-9693-3 |
Classificazione | SCI013050 |
Formato | Materiale a stampa ![]() |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
Front Cover; Contents; Preface; Author; List of Constants; Periodic Table of the Elements; Introduction: Mathematics and Physics Review; Chapter 1: Ideal and Real Gas Behavior; Chapter 2: Viscosity of Laminar Flow; Chapter 3: The Kinetic Molecular Theory of Gases; Chapter 4: The First Law of Thermodynamics; Chapter 5: The Second and Third Laws of Thermodynamics; Chapter 6: Gibbs' Free Energy and Equilibria; Chapter 7: Basic Chemical Kinetics; Chapter 8: More Kinetics and Some Mechanisms; Chapter 9: Basic Spectroscopy; Chapter 10: Early Experiments in Quantum Physics
Chapter 11: The Schrödinger Wave EquationChapter 12: The Quantized Harmonic Oscillator: Vibrational Spectroscopy; Chapter 13: The Quantized Rigid Rotor and the Vib-Rotor; Chapter 14: The Schrödinger Hydrogen Atom; Chapter 15: Quantum Thermodynamics; Chapter 16: Approximate Methods and Linear Algebra; Chapter 17: Electronic Structure of Molecules; Chapter 18: Point Group Theory and Electrospray Mass Spectrometry; Chapter 19: Essentials of Nuclear Magnetic Resonance; Appendix A: Relation between Legendre and Associated Legendre Polynomials; Appendix B: The Hartree-Fock-Roothaan SCF Equation Appendix C: Gaussian Lobe Basis IntegralsAppendix D: Spin-Orbit Coupling in the H Atom; Use of PCLOBE |
Record Nr. | UNINA-9910797032203321 |
Shillady Donald
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Boca Raton, FL : , : CRC Press, an imprint of Taylor and Francis, , 2011 | ||
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Lo trovi qui: Univ. Federico II | ||
|
Essentials of physical chemistry / / by Don Shillady |
Autore | Shillady Donald |
Edizione | [First edition.] |
Pubbl/distr/stampa | Boca Raton, FL : , : CRC Press, an imprint of Taylor and Francis, , 2011 |
Descrizione fisica | 1 online resource (504 p.) |
Disciplina | 541 |
Soggetto topico | Chemistry, Physical and theoretical |
ISBN |
0-429-18437-9
1-4398-9693-3 |
Classificazione | SCI013050 |
Formato | Materiale a stampa ![]() |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
Front Cover; Contents; Preface; Author; List of Constants; Periodic Table of the Elements; Introduction: Mathematics and Physics Review; Chapter 1: Ideal and Real Gas Behavior; Chapter 2: Viscosity of Laminar Flow; Chapter 3: The Kinetic Molecular Theory of Gases; Chapter 4: The First Law of Thermodynamics; Chapter 5: The Second and Third Laws of Thermodynamics; Chapter 6: Gibbs' Free Energy and Equilibria; Chapter 7: Basic Chemical Kinetics; Chapter 8: More Kinetics and Some Mechanisms; Chapter 9: Basic Spectroscopy; Chapter 10: Early Experiments in Quantum Physics
Chapter 11: The Schrödinger Wave EquationChapter 12: The Quantized Harmonic Oscillator: Vibrational Spectroscopy; Chapter 13: The Quantized Rigid Rotor and the Vib-Rotor; Chapter 14: The Schrödinger Hydrogen Atom; Chapter 15: Quantum Thermodynamics; Chapter 16: Approximate Methods and Linear Algebra; Chapter 17: Electronic Structure of Molecules; Chapter 18: Point Group Theory and Electrospray Mass Spectrometry; Chapter 19: Essentials of Nuclear Magnetic Resonance; Appendix A: Relation between Legendre and Associated Legendre Polynomials; Appendix B: The Hartree-Fock-Roothaan SCF Equation Appendix C: Gaussian Lobe Basis IntegralsAppendix D: Spin-Orbit Coupling in the H Atom; Use of PCLOBE |
Record Nr. | UNINA-9910828391303321 |
Shillady Donald
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Boca Raton, FL : , : CRC Press, an imprint of Taylor and Francis, , 2011 | ||
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Lo trovi qui: Univ. Federico II | ||
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Fuel cell science : theory, fundamentals, and biocatalysis / / edited by Andrzej Wieckowski, Jens K. Nørskov |
Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , 2010 |
Descrizione fisica | 1 online resource (646 p.) |
Disciplina |
621.31/2429
621.312429 |
Collana | Wiley Series on Electrocatalysis and Electrochemistry |
Soggetto topico |
Fuel cells
Enzymes |
ISBN |
1-118-06311-2
1-283-37158-8 9786613371584 0-470-63068-X 0-470-63069-8 |
Classificazione | SCI013050 |
Formato | Materiale a stampa ![]() |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
FUEL CELL SCIENCE: THEORY, FUNDAMENTALS, AND BIOCATALYSIS; CONTENTS; FOREWORD; PREFACE; PREFACE TO THE WILEY SERIES ON ELECTROCATALYSIS AND ELECTROCHEMISTRY; CONTRIBUTORS; 1 Hydrogen Reactions on Nanostructured Surfaces; 2 Comparison of Electrocatalysis and Bioelectrocatalysis of Hydrogen and Oxygen Redox Reactions; 3 Design of Palladium-Based Alloy Electrocatalysts for Hydrogen Oxidation Reaction in Fuel Cells
4 Mechanism of an Enhanced Oxygen Reduction Reaction at Platinum-Based Electrocatalysts: Identi.cation and Quanti.cation of Oxygen Species Adsorbed on Electrodes by X-Ray Photoelectron Spectroscopy5 Biocathodes for Dioxygen Reduction in Biofuel Cells; 6 Platinum Monolayer Electrocatalysts: Improving Structure and Activity; 7 The Importance of Enzymes: Benchmarks for Electrocatalysts; 8 Approach to Microbial Fuel Cells and Their Applications; 9 Half-Cell Investigations of Cathode Catalysts for PEM Fuel Cells: From Model Systems to High-Surface-Area Catalysts 10 Nanoscale Phenomena in Catalyst Layers for PEM Fuel Cells: From Fundamental Physics to Benign Design11 Fuel Cells with Neat Proton-Conducting Salt Electrolytes; 12 Vibrational Spectroscopy for the Characterization of PEM Fuel Cell Membrane Materials; 13 Ab Initio Electrochemical Properties of Electrode Surfaces; 14 Electronic Structure and Reactivity of Transition Metal Complexes; 15 Quantitative Description of Electron Transfer Reactions; 16 Understanding Electrocatalysts for Low-Temperature Fuel Cells; 17 Operando XAS Techniques: Past, Present, and Future 18 Operando X-Ray Absorption Spectroscopy of Polymer Electrolyte Fuel Cells19 New Concepts in the Chemistry and Engineering of Low-Temperature Fuel Cells; INDEX; Colour Plates |
Record Nr. | UNINA-9910139405403321 |
Hoboken, New Jersey : , : Wiley, , 2010 | ||
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Lo trovi qui: Univ. Federico II | ||
|
Fuel cell science : theory, fundamentals, and biocatalysis / / edited by Andrzej Wieckowski, Jens K. Nørskov |
Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , 2010 |
Descrizione fisica | 1 online resource (646 p.) |
Disciplina |
621.31/2429
621.312429 |
Collana | Wiley Series on Electrocatalysis and Electrochemistry |
Soggetto topico |
Fuel cells
Enzymes |
ISBN |
1-118-06311-2
1-283-37158-8 9786613371584 0-470-63068-X 0-470-63069-8 |
Classificazione | SCI013050 |
Formato | Materiale a stampa ![]() |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
FUEL CELL SCIENCE: THEORY, FUNDAMENTALS, AND BIOCATALYSIS; CONTENTS; FOREWORD; PREFACE; PREFACE TO THE WILEY SERIES ON ELECTROCATALYSIS AND ELECTROCHEMISTRY; CONTRIBUTORS; 1 Hydrogen Reactions on Nanostructured Surfaces; 2 Comparison of Electrocatalysis and Bioelectrocatalysis of Hydrogen and Oxygen Redox Reactions; 3 Design of Palladium-Based Alloy Electrocatalysts for Hydrogen Oxidation Reaction in Fuel Cells
4 Mechanism of an Enhanced Oxygen Reduction Reaction at Platinum-Based Electrocatalysts: Identi.cation and Quanti.cation of Oxygen Species Adsorbed on Electrodes by X-Ray Photoelectron Spectroscopy5 Biocathodes for Dioxygen Reduction in Biofuel Cells; 6 Platinum Monolayer Electrocatalysts: Improving Structure and Activity; 7 The Importance of Enzymes: Benchmarks for Electrocatalysts; 8 Approach to Microbial Fuel Cells and Their Applications; 9 Half-Cell Investigations of Cathode Catalysts for PEM Fuel Cells: From Model Systems to High-Surface-Area Catalysts 10 Nanoscale Phenomena in Catalyst Layers for PEM Fuel Cells: From Fundamental Physics to Benign Design11 Fuel Cells with Neat Proton-Conducting Salt Electrolytes; 12 Vibrational Spectroscopy for the Characterization of PEM Fuel Cell Membrane Materials; 13 Ab Initio Electrochemical Properties of Electrode Surfaces; 14 Electronic Structure and Reactivity of Transition Metal Complexes; 15 Quantitative Description of Electron Transfer Reactions; 16 Understanding Electrocatalysts for Low-Temperature Fuel Cells; 17 Operando XAS Techniques: Past, Present, and Future 18 Operando X-Ray Absorption Spectroscopy of Polymer Electrolyte Fuel Cells19 New Concepts in the Chemistry and Engineering of Low-Temperature Fuel Cells; INDEX; Colour Plates |
Record Nr. | UNINA-9910830756603321 |
Hoboken, New Jersey : , : Wiley, , 2010 | ||
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Lo trovi qui: Univ. Federico II | ||
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Heterogeneous catalysis at nanoscale for energy applications / / edited by Franklin (Feng) Tao, William F. Schneider, Prashant V. Kamat ; contributors, Rafael C. Catapan [and thirty others] |
Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , 2015 |
Descrizione fisica | 1 online resource (469 p.) |
Disciplina | 621.3101/541395 |
Soggetto topico |
Heterogeneous catalysis
Energy conversion Nanochemistry |
ISBN |
1-118-84348-7
1-118-84346-0 1-118-84352-5 |
Classificazione | SCI013050 |
Formato | Materiale a stampa ![]() |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Record Nr. | UNINA-9910208814803321 |
Hoboken, New Jersey : , : Wiley, , 2015 | ||
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Lo trovi qui: Univ. Federico II | ||
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Heterogeneous catalysis at nanoscale for energy applications / / edited by Franklin (Feng) Tao, William F. Schneider, Prashant V. Kamat ; contributors, Rafael C. Catapan [and thirty others] |
Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , 2015 |
Descrizione fisica | 1 online resource (469 p.) |
Disciplina | 621.3101/541395 |
Soggetto topico |
Heterogeneous catalysis
Energy conversion Nanochemistry |
ISBN |
1-118-84348-7
1-118-84346-0 1-118-84352-5 |
Classificazione | SCI013050 |
Formato | Materiale a stampa ![]() |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Record Nr. | UNINA-9910810063103321 |
Hoboken, New Jersey : , : Wiley, , 2015 | ||
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Lo trovi qui: Univ. Federico II | ||
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