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In-vitro Materials Design [[electronic resource] ] : Modern Atomistic Simulation Methods for Engineers
| In-vitro Materials Design [[electronic resource] ] : Modern Atomistic Simulation Methods for Engineers |
| Autore | Leitsmann Roman |
| Pubbl/distr/stampa | Hoboken, : Wiley, 2015 |
| Descrizione fisica | 1 online resource (237 p.) |
| Disciplina | 571.4 |
| Altri autori (Persone) |
PlänitzPhilipp
SchreiberMichael |
| Soggetto topico |
Action theory
Biophysics Thermodynamics Chemistry Physical Sciences & Mathematics Chemistry - General |
| Soggetto genere / forma | Electronic books. |
| ISBN |
3-527-66737-7
3-527-66735-0 3-527-66738-5 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Cover; Title Page; Copyright; Contents; Preface; Part I Basic Physical and Mathematical Principles; Chapter 1 Introduction; Chapter 2 Newtonian Mechanics and Thermodynamics; 2.1 Equation of Motion; 2.2 Energy Conservation; 2.3 Many Body Systems; 2.4 Thermodynamics; Chapter 3 Operators and Fourier Transformations; 3.1 Complex Numbers; 3.2 Operators; 3.3 Fourier Transformation; Chapter 4 Quantum Mechanical Concepts; 4.1 Heuristic Derivation; 4.2 Stationary Schrödinger Equation; 4.3 Expectation Value and Uncertainty Principle; Chapter 5 Chemical Properties and Quantum Theory; 5.1 Atomic Model
5.2 Molecular Orbital TheoryChapter 6 Crystal Symmetry and Bravais Lattice; 6.1 Symmetry in Nature; 6.2 Symmetry in Molecules; 6.3 Symmetry in Crystals; 6.4 Bloch Theorem and Band Structure; Part II Computational Methods; Chapter 7 Introduction; Chapter 8 Classical Simulation Methods; 8.1 Molecular Mechanics; 8.2 Simple Force-Field Approach; 8.3 Reactive Force-Field Approach; Chapter 9 Quantum Mechanical Simulation Methods; 9.1 Born-Oppenheimer Approximation and Pseudopotentials; 9.2 Hartree-Fock Method; 9.3 Density Functional Theory 9.4 Meaning of the Single-Electron Energies within DFT and HF9.5 Approximations for the Exchange-Correlation Functional EXC; 9.5.1 Local Density Approximation; 9.5.2 Generalized Gradient Approximation; 9.5.3 Hybrid Functionals; 9.6 Wave Function Representations; 9.6.1 Real-Space Representation; 9.6.2 Plane Wave Representation; 9.6.3 Local Basis Sets; 9.6.4 Combined Basis Sets; 9.7 Concepts Beyond HF and DFT; 9.7.1 Quasiparticle Shift and the GW Approximation; 9.7.2 Scissors Shift; 9.7.3 Excitonic Effects; 9.7.4 TDDFT; 9.7.5 Post-Hartree-Fock Methods; 9.7.5.1 Configuration Interaction (CI) 9.7.5.2 Coupled Cluster (CC)9.7.5.3 Møller-Plesset Perturbation Theory (MPn); Chapter 10 Multiscale Approaches; 10.1 Coarse-Grained Approaches; 10.2 QM/MM Approaches; Chapter 11 Chemical Reactions; 11.1 Transition State Theory; 11.2 Nudged Elastic Band Method; Part III Industrial Applications; Chapter 12 Introduction; Chapter 13 Microelectronic CMOS Technology; 13.1 Introduction; 13.2 Work Function Tunability in High-k Gate Stacks; 13.2.1 Concrete Problem and Goal; 13.2.2 Simulation Approach; 13.2.3 Modeling of the Bulk Materials; 13.2.4 Construction of the HKMG Stack Model 13.2.5 Calculation of the Band Alignment13.2.6 Simulation Results and Practical Impact; 13.3 Influence of Defect States in High-k Gate Stacks; 13.3.1 Concrete Problem and Goal; 13.3.2 Simulation Approach and Model System; 13.3.3 Calculation of the Charge Transition Level; 13.3.4 Simulation Results and Practical Impact; 13.4 Ultra-Low-k Materials in the Back-End-of-Line; 13.4.1 Concrete Problem and Goal; 13.4.2 Simulation Approach; 13.4.3 The Silylation Process: Preliminary Considerations; 13.4.4 Simulation Results and Practical Impact; Chapter 14 Modeling of Chemical Processes 14.1 Introduction |
| Record Nr. | UNINA-9910131264203321 |
Leitsmann Roman
|
||
| Hoboken, : Wiley, 2015 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
In-vitro Materials Design [[electronic resource] ] : Modern Atomistic Simulation Methods for Engineers
| In-vitro Materials Design [[electronic resource] ] : Modern Atomistic Simulation Methods for Engineers |
| Autore | Leitsmann Roman |
| Pubbl/distr/stampa | Hoboken, : Wiley, 2015 |
| Descrizione fisica | 1 online resource (237 p.) |
| Disciplina | 571.4 |
| Altri autori (Persone) |
PlänitzPhilipp
SchreiberMichael |
| Soggetto topico |
Action theory
Biophysics Thermodynamics Chemistry Physical Sciences & Mathematics Chemistry - General |
| ISBN |
3-527-66737-7
3-527-66735-0 3-527-66738-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Cover; Title Page; Copyright; Contents; Preface; Part I Basic Physical and Mathematical Principles; Chapter 1 Introduction; Chapter 2 Newtonian Mechanics and Thermodynamics; 2.1 Equation of Motion; 2.2 Energy Conservation; 2.3 Many Body Systems; 2.4 Thermodynamics; Chapter 3 Operators and Fourier Transformations; 3.1 Complex Numbers; 3.2 Operators; 3.3 Fourier Transformation; Chapter 4 Quantum Mechanical Concepts; 4.1 Heuristic Derivation; 4.2 Stationary Schrödinger Equation; 4.3 Expectation Value and Uncertainty Principle; Chapter 5 Chemical Properties and Quantum Theory; 5.1 Atomic Model
5.2 Molecular Orbital TheoryChapter 6 Crystal Symmetry and Bravais Lattice; 6.1 Symmetry in Nature; 6.2 Symmetry in Molecules; 6.3 Symmetry in Crystals; 6.4 Bloch Theorem and Band Structure; Part II Computational Methods; Chapter 7 Introduction; Chapter 8 Classical Simulation Methods; 8.1 Molecular Mechanics; 8.2 Simple Force-Field Approach; 8.3 Reactive Force-Field Approach; Chapter 9 Quantum Mechanical Simulation Methods; 9.1 Born-Oppenheimer Approximation and Pseudopotentials; 9.2 Hartree-Fock Method; 9.3 Density Functional Theory 9.4 Meaning of the Single-Electron Energies within DFT and HF9.5 Approximations for the Exchange-Correlation Functional EXC; 9.5.1 Local Density Approximation; 9.5.2 Generalized Gradient Approximation; 9.5.3 Hybrid Functionals; 9.6 Wave Function Representations; 9.6.1 Real-Space Representation; 9.6.2 Plane Wave Representation; 9.6.3 Local Basis Sets; 9.6.4 Combined Basis Sets; 9.7 Concepts Beyond HF and DFT; 9.7.1 Quasiparticle Shift and the GW Approximation; 9.7.2 Scissors Shift; 9.7.3 Excitonic Effects; 9.7.4 TDDFT; 9.7.5 Post-Hartree-Fock Methods; 9.7.5.1 Configuration Interaction (CI) 9.7.5.2 Coupled Cluster (CC)9.7.5.3 Møller-Plesset Perturbation Theory (MPn); Chapter 10 Multiscale Approaches; 10.1 Coarse-Grained Approaches; 10.2 QM/MM Approaches; Chapter 11 Chemical Reactions; 11.1 Transition State Theory; 11.2 Nudged Elastic Band Method; Part III Industrial Applications; Chapter 12 Introduction; Chapter 13 Microelectronic CMOS Technology; 13.1 Introduction; 13.2 Work Function Tunability in High-k Gate Stacks; 13.2.1 Concrete Problem and Goal; 13.2.2 Simulation Approach; 13.2.3 Modeling of the Bulk Materials; 13.2.4 Construction of the HKMG Stack Model 13.2.5 Calculation of the Band Alignment13.2.6 Simulation Results and Practical Impact; 13.3 Influence of Defect States in High-k Gate Stacks; 13.3.1 Concrete Problem and Goal; 13.3.2 Simulation Approach and Model System; 13.3.3 Calculation of the Charge Transition Level; 13.3.4 Simulation Results and Practical Impact; 13.4 Ultra-Low-k Materials in the Back-End-of-Line; 13.4.1 Concrete Problem and Goal; 13.4.2 Simulation Approach; 13.4.3 The Silylation Process: Preliminary Considerations; 13.4.4 Simulation Results and Practical Impact; Chapter 14 Modeling of Chemical Processes 14.1 Introduction |
| Record Nr. | UNINA-9910830970703321 |
|
Leitsmann Roman
|
||
| Hoboken, : Wiley, 2015 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
In-vitro Materials Design : Modern Atomistic Simulation Methods for Engineers
| In-vitro Materials Design : Modern Atomistic Simulation Methods for Engineers |
| Autore | Leitsmann Roman |
| Pubbl/distr/stampa | Hoboken, : Wiley, 2015 |
| Descrizione fisica | 1 online resource (237 p.) |
| Disciplina | 571.4 |
| Altri autori (Persone) |
PlänitzPhilipp
SchreiberMichael |
| Soggetto topico |
Action theory
Biophysics Thermodynamics Chemistry Physical Sciences & Mathematics Chemistry - General |
| ISBN |
3-527-66737-7
3-527-66735-0 3-527-66738-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Cover; Title Page; Copyright; Contents; Preface; Part I Basic Physical and Mathematical Principles; Chapter 1 Introduction; Chapter 2 Newtonian Mechanics and Thermodynamics; 2.1 Equation of Motion; 2.2 Energy Conservation; 2.3 Many Body Systems; 2.4 Thermodynamics; Chapter 3 Operators and Fourier Transformations; 3.1 Complex Numbers; 3.2 Operators; 3.3 Fourier Transformation; Chapter 4 Quantum Mechanical Concepts; 4.1 Heuristic Derivation; 4.2 Stationary Schrödinger Equation; 4.3 Expectation Value and Uncertainty Principle; Chapter 5 Chemical Properties and Quantum Theory; 5.1 Atomic Model
5.2 Molecular Orbital TheoryChapter 6 Crystal Symmetry and Bravais Lattice; 6.1 Symmetry in Nature; 6.2 Symmetry in Molecules; 6.3 Symmetry in Crystals; 6.4 Bloch Theorem and Band Structure; Part II Computational Methods; Chapter 7 Introduction; Chapter 8 Classical Simulation Methods; 8.1 Molecular Mechanics; 8.2 Simple Force-Field Approach; 8.3 Reactive Force-Field Approach; Chapter 9 Quantum Mechanical Simulation Methods; 9.1 Born-Oppenheimer Approximation and Pseudopotentials; 9.2 Hartree-Fock Method; 9.3 Density Functional Theory 9.4 Meaning of the Single-Electron Energies within DFT and HF9.5 Approximations for the Exchange-Correlation Functional EXC; 9.5.1 Local Density Approximation; 9.5.2 Generalized Gradient Approximation; 9.5.3 Hybrid Functionals; 9.6 Wave Function Representations; 9.6.1 Real-Space Representation; 9.6.2 Plane Wave Representation; 9.6.3 Local Basis Sets; 9.6.4 Combined Basis Sets; 9.7 Concepts Beyond HF and DFT; 9.7.1 Quasiparticle Shift and the GW Approximation; 9.7.2 Scissors Shift; 9.7.3 Excitonic Effects; 9.7.4 TDDFT; 9.7.5 Post-Hartree-Fock Methods; 9.7.5.1 Configuration Interaction (CI) 9.7.5.2 Coupled Cluster (CC)9.7.5.3 Møller-Plesset Perturbation Theory (MPn); Chapter 10 Multiscale Approaches; 10.1 Coarse-Grained Approaches; 10.2 QM/MM Approaches; Chapter 11 Chemical Reactions; 11.1 Transition State Theory; 11.2 Nudged Elastic Band Method; Part III Industrial Applications; Chapter 12 Introduction; Chapter 13 Microelectronic CMOS Technology; 13.1 Introduction; 13.2 Work Function Tunability in High-k Gate Stacks; 13.2.1 Concrete Problem and Goal; 13.2.2 Simulation Approach; 13.2.3 Modeling of the Bulk Materials; 13.2.4 Construction of the HKMG Stack Model 13.2.5 Calculation of the Band Alignment13.2.6 Simulation Results and Practical Impact; 13.3 Influence of Defect States in High-k Gate Stacks; 13.3.1 Concrete Problem and Goal; 13.3.2 Simulation Approach and Model System; 13.3.3 Calculation of the Charge Transition Level; 13.3.4 Simulation Results and Practical Impact; 13.4 Ultra-Low-k Materials in the Back-End-of-Line; 13.4.1 Concrete Problem and Goal; 13.4.2 Simulation Approach; 13.4.3 The Silylation Process: Preliminary Considerations; 13.4.4 Simulation Results and Practical Impact; Chapter 14 Modeling of Chemical Processes 14.1 Introduction |
| Record Nr. | UNINA-9910877800903321 |
|
Leitsmann Roman
|
||
| Hoboken, : Wiley, 2015 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Politics, policy and power in translation history / / Lieven D'hulst, Carol O'Sullivan, Michael Schreiber (eds.)
| Politics, policy and power in translation history / / Lieven D'hulst, Carol O'Sullivan, Michael Schreiber (eds.) |
| Pubbl/distr/stampa | [Berlin, Germany] : , : Frank & Timme GmbH Verlag, , 2016 |
| Descrizione fisica | 1 online resource (256 pages) |
| Disciplina | 418.02 |
| Collana | Transkulturalität - Translation - Transfer |
| Soggetto topico |
Translating and interpreting - History
Historical linguistics |
| ISBN | 3-7329-9735-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | ger |
| Record Nr. | UNINA-9910153271703321 |
| [Berlin, Germany] : , : Frank & Timme GmbH Verlag, , 2016 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||