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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
Opac: Controlla la disponibilità qui
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-9910818884403321
Weinhold Frank <1941->  
Hoboken, N.J., : Wiley, 2012
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Electronic structure calculations on graphics processing units : from quantum chemistry to condensed matter physics / / Ross C. Walker and Andreas W. Goetz, editors
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
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Electronic structure calculations on graphics processing units : from quantum chemistry to condensed matter physics / / Ross C. Walker and Andreas W. Goetz, editors
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
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Essentials of physical chemistry / / by Don Shillady
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  
Boca Raton, FL : , : CRC Press, an imprint of Taylor and Francis, , 2011
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Essentials of physical chemistry / / by Don Shillady
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  
Boca Raton, FL : , : CRC Press, an imprint of Taylor and Francis, , 2011
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Fuel cell science : theory, fundamentals, and biocatalysis / / edited by Andrzej Wieckowski, Jens K. Nørskov
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
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Fuel cell science : theory, fundamentals, and biocatalysis / / edited by Andrzej Wieckowski, Jens K. Nørskov
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
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
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]
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
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
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]
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
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui