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25th Anniversary of Molecules : Recent Advances in Analytical Chemistry / / edited by Gavino Sanna, Stefan Tsakovski
| 25th Anniversary of Molecules : Recent Advances in Analytical Chemistry / / edited by Gavino Sanna, Stefan Tsakovski |
| Pubbl/distr/stampa | Basel : , : MDPI - Multidisciplinary Digital Publishing Institute, , 2023 |
| Descrizione fisica | 1 online resource (304 pages) |
| Disciplina | 539.6 |
| Soggetto topico | Molecules |
| ISBN | 3-0365-6944-8 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910683368503321 |
| Basel : , : MDPI - Multidisciplinary Digital Publishing Institute, , 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Activation of small molecules [[electronic resource] ] : organometallic and bioinorganic perspectives / / edited by William B. Tolman
| Activation of small molecules [[electronic resource] ] : organometallic and bioinorganic perspectives / / edited by William B. Tolman |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, c2006 |
| Descrizione fisica | 1 online resource (383 p.) |
| Disciplina | 541.22 |
| Altri autori (Persone) | TolmanWilliam B |
| Soggetto topico |
Molecules
Ions Inorganic compounds Inorganic compounds - Synthesis |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-280-72285-1
9786610722853 3-527-60935-0 3-527-60937-7 |
| Classificazione | 35.60 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Activation of Small Molecules; Contents; Preface; List of Contributors; 1 Carbon Dioxide Reduction and Uses as a Chemical Feedstock; 1.1 Introduction; 1.2 Properties of the CO(2) Molecule; 1.2.1 Molecular Geometry; 1.2.2 Spectroscopic Properties; 1.2.2.1 Vibrational; 1.2.2.2 UV-Vis; 1.2.2.3 (13)C-Nuclear Magnetic Resonance (NMR); 1.2.3 Energy Data and Reaction Kinetics Relevant to CO(2) Conversion; 1.3 CO(2) Coordination to Metal Centers and Reactivity of Coordinated CO(2); 1.3.1 Modes of Coordination; 1.3.2 Interaction of CO(2) with Metal Atoms at Low Temperature: Stability of the Adducts
1.3.3 Reactivity of CO(2) Coordinated to Transition Metal Systems1.4 CO(2) Conversion; 1.4.1 Carboxylation Reactions; 1.4.1.1 C-C Bond Formation; 1.4.1.1.1 Natural Processes; 1.4.1.1.2 Artificial Processes; 1.4.1.2 N-C Bond Formation; 1.4.1.3 O-C Bond Formation; 1.4.1.3.1 Cyclic Carbonates; 1.4.1.3.2 Linear Carbonates; 1.4.1.4 Use of Urea as an Active-CO(2) Form; 1.4.1.5 Transesterification Reactions; 1.4.2 Reduction Reactions; 1.4.2.1 Energetics of the Reactions; 1.4.2.1.1 Natural Processes; 1.4.2.1.2 Artificial Processes; 1.4.2.1.3 Photoelectrochemical Reduction; 1.5 Conclusions; References 2 Nitrogen Monoxide and Nitrous Oxide Binding and Reduction2.1 Introduction; 2.2 NO; 2.2.1 Bonding and Structures of Metal Nitrosyls; 2.2.1.1 Heme Proteins: Guanylate Cyclase - NO Binding and Trans-bond Labilization; 2.2.1.2 Bridging (η(1)-μ(2)-) Complexes; 2.2.1.3 η(1)-μ(3)-NO Bridging Complexes; 2.2.1.4 η(2)-NO Bridging Complexes; 2.2.1.5 Isonitrosyl and Side-on η(2)-NO Complexes; 2.2.1.6 Side-on η(2)-NO Copper Protein Structures; 2.2.1.7 Spectroscopic Features of Nitrosyl Metal Complexes; 2.2.2 Chemical Reduction of NO and Related Chemistry; 2.2.2.1 Chemical Reduction of Metal-bound NO 2.2.2.1.1 Metal-NO Reduction Accompanied by N-O Cleavage2.2.2.2 Electrophilic Attack on Metal-bound NO:HNO (Nitroxyl) Complexes; 2.2.2.3 Electrocatalytic Reduction of NO; 2.2.2.4 Biological NO Reduction: NORs; 2.2.2.4.1 Bacterial NORs of the Heme Copper Oxidase (HCO) Type [54, 147]; 2.2.2.4.2 Models for NORs; 2.2.2.4.3 Fungal P450-type NORs; 2.2.2.4.4 Flavorubredoxins as Scavenging (S)-NORs; 2.2.2.5 Metal Complex-mediated NO Disproportionation; 2.3 N(2)O; 2.3.1 Structure and Bonding; 2.3.2 Metal-mediated N(2)O Reduction; 2.3.2.1 Oxo Transfer Reactions; 2.3.2.2 Catalytic Oxo Transfer 2.3.2.3 N(2)O N-N Bond Cleavage2.3.2.4 Electrocatalytic Reduction of N(2)O to N(2); 2.3.2.5 Biological N(2)O Reduction; 2.4 Summary and Conclusions; References; 3 Bio-organometallic Approaches to Nitrogen Fixation Chemistry; 3.1 Introduction - The N(2) Fixation Challenge; 3.2 Biological N(2) Reduction; 3.2.1 General Comments; 3.2.2 Structural Data; 3.2.3 Assigning the FeMoco Oxidation States; 3.3 Biomimetic Systems that Model Structure and Function; 3.3.1 General Comments; 3.3.2 Mononuclear Molybdenum Systems of Biomimetic Interest; 3.3.2.1 The Originally Proposed "Chatt Cycle" 3.3.2.2 An Electrocatalytic Reduction Cycle using Low-valent Tungsten |
| Record Nr. | UNINA-9910144319803321 |
| Weinheim, : Wiley-VCH, c2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Activation of small molecules [[electronic resource] ] : organometallic and bioinorganic perspectives / / edited by William B. Tolman
| Activation of small molecules [[electronic resource] ] : organometallic and bioinorganic perspectives / / edited by William B. Tolman |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, c2006 |
| Descrizione fisica | 1 online resource (383 p.) |
| Disciplina | 541.22 |
| Altri autori (Persone) | TolmanWilliam B |
| Soggetto topico |
Molecules
Ions Inorganic compounds Inorganic compounds - Synthesis |
| ISBN |
1-280-72285-1
9786610722853 3-527-60935-0 3-527-60937-7 |
| Classificazione | 35.60 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Activation of Small Molecules; Contents; Preface; List of Contributors; 1 Carbon Dioxide Reduction and Uses as a Chemical Feedstock; 1.1 Introduction; 1.2 Properties of the CO(2) Molecule; 1.2.1 Molecular Geometry; 1.2.2 Spectroscopic Properties; 1.2.2.1 Vibrational; 1.2.2.2 UV-Vis; 1.2.2.3 (13)C-Nuclear Magnetic Resonance (NMR); 1.2.3 Energy Data and Reaction Kinetics Relevant to CO(2) Conversion; 1.3 CO(2) Coordination to Metal Centers and Reactivity of Coordinated CO(2); 1.3.1 Modes of Coordination; 1.3.2 Interaction of CO(2) with Metal Atoms at Low Temperature: Stability of the Adducts
1.3.3 Reactivity of CO(2) Coordinated to Transition Metal Systems1.4 CO(2) Conversion; 1.4.1 Carboxylation Reactions; 1.4.1.1 C-C Bond Formation; 1.4.1.1.1 Natural Processes; 1.4.1.1.2 Artificial Processes; 1.4.1.2 N-C Bond Formation; 1.4.1.3 O-C Bond Formation; 1.4.1.3.1 Cyclic Carbonates; 1.4.1.3.2 Linear Carbonates; 1.4.1.4 Use of Urea as an Active-CO(2) Form; 1.4.1.5 Transesterification Reactions; 1.4.2 Reduction Reactions; 1.4.2.1 Energetics of the Reactions; 1.4.2.1.1 Natural Processes; 1.4.2.1.2 Artificial Processes; 1.4.2.1.3 Photoelectrochemical Reduction; 1.5 Conclusions; References 2 Nitrogen Monoxide and Nitrous Oxide Binding and Reduction2.1 Introduction; 2.2 NO; 2.2.1 Bonding and Structures of Metal Nitrosyls; 2.2.1.1 Heme Proteins: Guanylate Cyclase - NO Binding and Trans-bond Labilization; 2.2.1.2 Bridging (η(1)-μ(2)-) Complexes; 2.2.1.3 η(1)-μ(3)-NO Bridging Complexes; 2.2.1.4 η(2)-NO Bridging Complexes; 2.2.1.5 Isonitrosyl and Side-on η(2)-NO Complexes; 2.2.1.6 Side-on η(2)-NO Copper Protein Structures; 2.2.1.7 Spectroscopic Features of Nitrosyl Metal Complexes; 2.2.2 Chemical Reduction of NO and Related Chemistry; 2.2.2.1 Chemical Reduction of Metal-bound NO 2.2.2.1.1 Metal-NO Reduction Accompanied by N-O Cleavage2.2.2.2 Electrophilic Attack on Metal-bound NO:HNO (Nitroxyl) Complexes; 2.2.2.3 Electrocatalytic Reduction of NO; 2.2.2.4 Biological NO Reduction: NORs; 2.2.2.4.1 Bacterial NORs of the Heme Copper Oxidase (HCO) Type [54, 147]; 2.2.2.4.2 Models for NORs; 2.2.2.4.3 Fungal P450-type NORs; 2.2.2.4.4 Flavorubredoxins as Scavenging (S)-NORs; 2.2.2.5 Metal Complex-mediated NO Disproportionation; 2.3 N(2)O; 2.3.1 Structure and Bonding; 2.3.2 Metal-mediated N(2)O Reduction; 2.3.2.1 Oxo Transfer Reactions; 2.3.2.2 Catalytic Oxo Transfer 2.3.2.3 N(2)O N-N Bond Cleavage2.3.2.4 Electrocatalytic Reduction of N(2)O to N(2); 2.3.2.5 Biological N(2)O Reduction; 2.4 Summary and Conclusions; References; 3 Bio-organometallic Approaches to Nitrogen Fixation Chemistry; 3.1 Introduction - The N(2) Fixation Challenge; 3.2 Biological N(2) Reduction; 3.2.1 General Comments; 3.2.2 Structural Data; 3.2.3 Assigning the FeMoco Oxidation States; 3.3 Biomimetic Systems that Model Structure and Function; 3.3.1 General Comments; 3.3.2 Mononuclear Molybdenum Systems of Biomimetic Interest; 3.3.2.1 The Originally Proposed "Chatt Cycle" 3.3.2.2 An Electrocatalytic Reduction Cycle using Low-valent Tungsten |
| Record Nr. | UNINA-9910830157403321 |
| Weinheim, : Wiley-VCH, c2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Activation of small molecules : organometallic and bioinorganic perspectives / / edited by William B. Tolman
| Activation of small molecules : organometallic and bioinorganic perspectives / / edited by William B. Tolman |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, c2006 |
| Descrizione fisica | 1 online resource (383 p.) |
| Disciplina | 541.22 |
| Altri autori (Persone) | TolmanWilliam B |
| Soggetto topico |
Molecules
Ions Inorganic compounds Inorganic compounds - Synthesis |
| ISBN |
1-280-72285-1
9786610722853 3-527-60935-0 3-527-60937-7 |
| Classificazione | 35.60 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Activation of Small Molecules; Contents; Preface; List of Contributors; 1 Carbon Dioxide Reduction and Uses as a Chemical Feedstock; 1.1 Introduction; 1.2 Properties of the CO(2) Molecule; 1.2.1 Molecular Geometry; 1.2.2 Spectroscopic Properties; 1.2.2.1 Vibrational; 1.2.2.2 UV-Vis; 1.2.2.3 (13)C-Nuclear Magnetic Resonance (NMR); 1.2.3 Energy Data and Reaction Kinetics Relevant to CO(2) Conversion; 1.3 CO(2) Coordination to Metal Centers and Reactivity of Coordinated CO(2); 1.3.1 Modes of Coordination; 1.3.2 Interaction of CO(2) with Metal Atoms at Low Temperature: Stability of the Adducts
1.3.3 Reactivity of CO(2) Coordinated to Transition Metal Systems1.4 CO(2) Conversion; 1.4.1 Carboxylation Reactions; 1.4.1.1 C-C Bond Formation; 1.4.1.1.1 Natural Processes; 1.4.1.1.2 Artificial Processes; 1.4.1.2 N-C Bond Formation; 1.4.1.3 O-C Bond Formation; 1.4.1.3.1 Cyclic Carbonates; 1.4.1.3.2 Linear Carbonates; 1.4.1.4 Use of Urea as an Active-CO(2) Form; 1.4.1.5 Transesterification Reactions; 1.4.2 Reduction Reactions; 1.4.2.1 Energetics of the Reactions; 1.4.2.1.1 Natural Processes; 1.4.2.1.2 Artificial Processes; 1.4.2.1.3 Photoelectrochemical Reduction; 1.5 Conclusions; References 2 Nitrogen Monoxide and Nitrous Oxide Binding and Reduction2.1 Introduction; 2.2 NO; 2.2.1 Bonding and Structures of Metal Nitrosyls; 2.2.1.1 Heme Proteins: Guanylate Cyclase - NO Binding and Trans-bond Labilization; 2.2.1.2 Bridging (η(1)-μ(2)-) Complexes; 2.2.1.3 η(1)-μ(3)-NO Bridging Complexes; 2.2.1.4 η(2)-NO Bridging Complexes; 2.2.1.5 Isonitrosyl and Side-on η(2)-NO Complexes; 2.2.1.6 Side-on η(2)-NO Copper Protein Structures; 2.2.1.7 Spectroscopic Features of Nitrosyl Metal Complexes; 2.2.2 Chemical Reduction of NO and Related Chemistry; 2.2.2.1 Chemical Reduction of Metal-bound NO 2.2.2.1.1 Metal-NO Reduction Accompanied by N-O Cleavage2.2.2.2 Electrophilic Attack on Metal-bound NO:HNO (Nitroxyl) Complexes; 2.2.2.3 Electrocatalytic Reduction of NO; 2.2.2.4 Biological NO Reduction: NORs; 2.2.2.4.1 Bacterial NORs of the Heme Copper Oxidase (HCO) Type [54, 147]; 2.2.2.4.2 Models for NORs; 2.2.2.4.3 Fungal P450-type NORs; 2.2.2.4.4 Flavorubredoxins as Scavenging (S)-NORs; 2.2.2.5 Metal Complex-mediated NO Disproportionation; 2.3 N(2)O; 2.3.1 Structure and Bonding; 2.3.2 Metal-mediated N(2)O Reduction; 2.3.2.1 Oxo Transfer Reactions; 2.3.2.2 Catalytic Oxo Transfer 2.3.2.3 N(2)O N-N Bond Cleavage2.3.2.4 Electrocatalytic Reduction of N(2)O to N(2); 2.3.2.5 Biological N(2)O Reduction; 2.4 Summary and Conclusions; References; 3 Bio-organometallic Approaches to Nitrogen Fixation Chemistry; 3.1 Introduction - The N(2) Fixation Challenge; 3.2 Biological N(2) Reduction; 3.2.1 General Comments; 3.2.2 Structural Data; 3.2.3 Assigning the FeMoco Oxidation States; 3.3 Biomimetic Systems that Model Structure and Function; 3.3.1 General Comments; 3.3.2 Mononuclear Molybdenum Systems of Biomimetic Interest; 3.3.2.1 The Originally Proposed "Chatt Cycle" 3.3.2.2 An Electrocatalytic Reduction Cycle using Low-valent Tungsten |
| Record Nr. | UNINA-9910876731103321 |
| Weinheim, : Wiley-VCH, c2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Advances in Atomic Molecular Collisions / / edited by Lokesh C. Tribedi
| Advances in Atomic Molecular Collisions / / edited by Lokesh C. Tribedi |
| Autore | Tribedi Lokesh C |
| Edizione | [1st ed. 2024.] |
| Pubbl/distr/stampa | Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2024 |
| Descrizione fisica | 1 online resource (286 pages) |
| Disciplina | 539 |
| Soggetto topico |
Atoms
Molecules Spectrum analysis Physics Cosmochemistry Quantum statistics Atomic, Molecular and Chemical Physics Spectroscopy Ultracold Gases Applied and Technical Physics Astrochemistry Quantum Gases and Condensates |
| ISBN |
9789819770632
9819770637 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | COLTRIMS in Collision Physics -- The Post-Collision Interaction in Ionization by Ion Impact -- Ionization of Water, Ammonia, and Methane by Proton Collision: Experimental and Electronic Configuration Studies -- Fast Ion-Atom Collisions: Electron Spectroscopy of Mixed-State Beams -- EUV Spectroscopy of Highly Charged Ions with an Electron Beam Ion Trap -- On the Dynamics of Fast and Ultrafast Irradiation in Clusters and Molecules -- Inspecting State-Selective Distributions due to Charge Exchange Collisions of Bare Ions with Hydrogen -- Inspecting the Information Quantity in Ion-Hydrogen Electron Capture Process with the Shannon Entropy -- Target Ionization and Electron Loss Processes Induced by Neutral and Charged Hydrogen and Helium Projectiles in Water Molecule -- Classical-Trajectory Time-Dependent Mean-Field Theory for Ion-Molecule Collision Problems -- Perturbed Relativistic Coupled-Cluster Calculations of the Properties of Ar13+ -- Intermolecular Coulombic Decay: Geometric And Electronic Structures of Ionized Water -- Young Type Electron Interference in Molecular Double Slit: A Brief Overview. |
| Record Nr. | UNINA-9910913789203321 |
Tribedi Lokesh C
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| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2024 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Ambient pressure determination at high altitudes by use of free-molecule theory / / by Bernard Wiener
| Ambient pressure determination at high altitudes by use of free-molecule theory / / by Bernard Wiener |
| Autore | Wiener Bernard |
| Pubbl/distr/stampa | Washington, [D.C.] : , : National Advisory Committee for Aeronautics, , 1949 |
| Descrizione fisica | 1 online resource (12 pages) : illustrations |
| Collana | Technical notes / National Advisory Committee for Aeronautics |
| Soggetto topico |
Air pressure - Measurement
Gas dynamics Molecules Pressure - Measurement |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910713763003321 |
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Wiener Bernard
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| Washington, [D.C.] : , : National Advisory Committee for Aeronautics, , 1949 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Architecture and design of molecule logic gates and atom circuits : proceedings of the 2nd AtMol European Workshop / / Nicolas Lorente, Christian Joachim, editors
| Architecture and design of molecule logic gates and atom circuits : proceedings of the 2nd AtMol European Workshop / / Nicolas Lorente, Christian Joachim, editors |
| Edizione | [1st ed. 2013.] |
| Pubbl/distr/stampa | Berlin, : Springer, c2013 |
| Descrizione fisica | 1 online resource (283 p.) |
| Disciplina | 621.381 |
| Altri autori (Persone) |
LorenteNicolas
JoachimC |
| Collana | Advances in atom and single molecule machines |
| Soggetto topico |
Molecules
Atoms |
| ISBN |
9783642331374 (ebook)
9783642331378 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | From the Contents: Architecture at the End of Moore -- Molecular Devices for Classical Logic -- Molecule-Circuits -- Quantum Controlled Logic Gates -- Molecular Qubits -- Molecule-Circuits -- Surface Dangling Bond Circuits. |
| Record Nr. | UNINA-9910437816203321 |
| Berlin, : Springer, c2013 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Atomic Physics for Everyone : An Introduction to Atomic Physics, Quantum Mechanics, and Precision Spectroscopy with No College-Level Prerequisites / / by Will Raven
| Atomic Physics for Everyone : An Introduction to Atomic Physics, Quantum Mechanics, and Precision Spectroscopy with No College-Level Prerequisites / / by Will Raven |
| Autore | Raven Will |
| Edizione | [1st ed. 2025.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 |
| Descrizione fisica | 1 online resource (XIII, 263 p. 137 illus., 100 illus. in color.) |
| Disciplina | 539 |
| Soggetto topico |
Atoms
Molecules Optics Spectrum analysis Quantum physics Materials - Analysis Atomic, Molecular and Chemical Physics Optics and Photonics Spectroscopy Quantum Physics Materials Characterization Technique |
| ISBN |
9783031695070
3031695070 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Chapter 1. Introduction to Atoms and Light -- Chapter 2. Natural Light -- Chapter 3. Atoms at rest -- Chapter 4. Atoms in Motion -- Chapter 5. Saturated Absorption Spectroscopy -- Chapter 6. Quantum Mechanics vs. Classical Physics -- Chapter 7. Angular Momentum -- Chapter 8. Electronic Structure and Atomic Notation -- Chapter 9. Hyperfine Structure -- Chapter 10. Isotope Shifts, Radioactive Decay, and the Nuclear Forces -- Chapter 11. The Standard Model of Particle Physics. |
| Record Nr. | UNINA-9910898593703321 |
|
Raven Will
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| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Atomistic Computer Simulations [[electronic resource] ] : A Practical Guide
| Atomistic Computer Simulations [[electronic resource] ] : A Practical Guide |
| Autore | Brazdova Veronika |
| Pubbl/distr/stampa | Hoboken, : Wiley, 2013 |
| Descrizione fisica | 1 online resource (363 p.) |
| Disciplina | 539.70113 |
| Altri autori (Persone) | BowlerDavid R |
| Soggetto topico |
Atoms
Molecular dynamics -- Computer simulation Molecules Atoms - Computer simulation Molecular dynamics - Computer simulation Physics Human Anatomy & Physiology Health & Biological Sciences Physical Sciences & Mathematics Atomic Physics Animal Biochemistry |
| ISBN |
3-527-67183-8
3-527-67181-1 1-299-44871-2 3-527-67184-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Atomistic Computer Simulations; Contents; Preface; References; Color Plates; Part One The World at the Atomic Scale; 1 Atoms, Molecules and Crystals; 1.1 Length- and Timescales; 1.2 Electrons in an Atom; 1.3 Local Environment of an Atom; 1.3.1 Electrons; 1.3.2 Local Arrangement of Atoms; 1.4 Most Favorable Arrangement of Atoms; 1.4.1 The Concept of Total Energy; 1.4.2 Beyond the Total Energy; 1.4.3 The Most Stable Configuration; References; 2 Bonding; 2.1 Electronic Ground State; 2.2 Types of Bonds; 2.2.1 Covalent Bonding; 2.2.2 Ionic Bonding; 2.2.3 Metallic Bonding; 2.2.4 Hydrogen Bonding
2.2.5 Dispersion Bonding2.3 Bond Breaking and Creation; 2.4 Distortion of Bonds; References; 3 Chemical Reactions; 3.1 Chemical Equations; 3.2 Reaction Mechanisms; 3.3 Energetics of Chemical Reactions; 3.4 Every (Valence) Electron Counts; 3.5 The Energy Zoo; References; 4 What Exactly is Calculated?; 4.1 What Can Be Calculated?; 4.2 What Actually Happens?; 4.3 Models and Simulation Cells; 4.4 Energies; 4.5 Terms; 4.6 Liquid Iron: An Example; References; Part Two Introducing Equations to Describe the System; 5 Total Energy Minimization; 5.1 The Essential Nature of Minimization 5.2 Minimization Algorithms5.2.1 Steepest Descents; 5.2.2 Conjugate Gradients; 5.2.3 Quasi-Newton Methods; 5.2.4 Alternatives; 5.2.5 Exploring Landscapes; 5.2.6 Scaling and Computational Cost; 5.3 Optimize with Success; 5.3.1 Initial Configuration; 5.3.2 Initial Forces, Choice of Algorithm and Parameters; 5.3.3 Fixing Atoms; 5.3.4 Scaling with System Size; 5.4 Transition States; 5.5 Pseudokeywords; References; 6 Molecular Dynamics and Monte Carlo; 6.1 Equations of Motion; 6.2 Time and Timescales; 6.3 System Preparation and Equilibration 6.4 Conserving Temperature, Pressure, Volume or Other Variables6.5 Free Energies; 6.6 Monte Carlo Approaches; 6.7 Pseudokeywords for an MD Simulation; References; Part Three Describing Interactions Between Atoms; 7 Calculating Energies and Forces; 7.1 Forcefields; 7.1.1 Reliability and Transferability; 7.2 Electrostatics; 7.3 Electronic and Atomic Motion; 7.3.1 The Born-Oppenheimer Approximation; 7.3.2 Approximating the Electronic Many-Body Problem; 7.4 Electronic Excitations; References; 8 Electronic Structure Methods; 8.1 Hartree-Fock; 8.2 Going Beyond Hartree-Fock 8.3 Density Functional Theory8.4 Beyond DFT; 8.5 Basis Sets; 8.6 Semiempirical Methods; 8.7 Comparing Methods; References; 9 Density Functional Theory in Detail; 9.1 Independent Electrons; 9.2 Exchange-Correlation Functionals; 9.3 Representing the Electrons: Basis Sets; 9.3.1 Plane Waves; 9.3.2 Atomic-Like Orbitals; 9.4 Electron-Nuclear Interaction; 9.4.1 Pseudopotentials; 9.4.2 PAW; 9.4.3 Using All Electrons; 9.5 Solving the Electronic Ground State; 9.5.1 Charge Mixing and Electrostatics; 9.5.2 Metals and Occupancy; 9.6 Boundary Conditions and Reciprocal Space; 9.7 Difficult Problems 9.8 Pseudokeywords |
| Record Nr. | UNINA-9910139023003321 |
|
Brazdova Veronika
|
||
| Hoboken, : Wiley, 2013 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Atomistic Computer Simulations : A Practical Guide
| Atomistic Computer Simulations : A Practical Guide |
| Autore | Brazdova Veronika |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Hoboken, : Wiley, 2013 |
| Descrizione fisica | 1 online resource (363 p.) |
| Disciplina | 539.70113 |
| Altri autori (Persone) | BowlerDavid R |
| Soggetto topico |
Atoms
Molecular dynamics -- Computer simulation Molecules Atoms - Computer simulation Molecular dynamics - Computer simulation Physics Human Anatomy & Physiology Health & Biological Sciences Physical Sciences & Mathematics Atomic Physics Animal Biochemistry |
| ISBN |
3-527-67183-8
3-527-67181-1 1-299-44871-2 3-527-67184-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Atomistic Computer Simulations; Contents; Preface; References; Color Plates; Part One The World at the Atomic Scale; 1 Atoms, Molecules and Crystals; 1.1 Length- and Timescales; 1.2 Electrons in an Atom; 1.3 Local Environment of an Atom; 1.3.1 Electrons; 1.3.2 Local Arrangement of Atoms; 1.4 Most Favorable Arrangement of Atoms; 1.4.1 The Concept of Total Energy; 1.4.2 Beyond the Total Energy; 1.4.3 The Most Stable Configuration; References; 2 Bonding; 2.1 Electronic Ground State; 2.2 Types of Bonds; 2.2.1 Covalent Bonding; 2.2.2 Ionic Bonding; 2.2.3 Metallic Bonding; 2.2.4 Hydrogen Bonding
2.2.5 Dispersion Bonding2.3 Bond Breaking and Creation; 2.4 Distortion of Bonds; References; 3 Chemical Reactions; 3.1 Chemical Equations; 3.2 Reaction Mechanisms; 3.3 Energetics of Chemical Reactions; 3.4 Every (Valence) Electron Counts; 3.5 The Energy Zoo; References; 4 What Exactly is Calculated?; 4.1 What Can Be Calculated?; 4.2 What Actually Happens?; 4.3 Models and Simulation Cells; 4.4 Energies; 4.5 Terms; 4.6 Liquid Iron: An Example; References; Part Two Introducing Equations to Describe the System; 5 Total Energy Minimization; 5.1 The Essential Nature of Minimization 5.2 Minimization Algorithms5.2.1 Steepest Descents; 5.2.2 Conjugate Gradients; 5.2.3 Quasi-Newton Methods; 5.2.4 Alternatives; 5.2.5 Exploring Landscapes; 5.2.6 Scaling and Computational Cost; 5.3 Optimize with Success; 5.3.1 Initial Configuration; 5.3.2 Initial Forces, Choice of Algorithm and Parameters; 5.3.3 Fixing Atoms; 5.3.4 Scaling with System Size; 5.4 Transition States; 5.5 Pseudokeywords; References; 6 Molecular Dynamics and Monte Carlo; 6.1 Equations of Motion; 6.2 Time and Timescales; 6.3 System Preparation and Equilibration 6.4 Conserving Temperature, Pressure, Volume or Other Variables6.5 Free Energies; 6.6 Monte Carlo Approaches; 6.7 Pseudokeywords for an MD Simulation; References; Part Three Describing Interactions Between Atoms; 7 Calculating Energies and Forces; 7.1 Forcefields; 7.1.1 Reliability and Transferability; 7.2 Electrostatics; 7.3 Electronic and Atomic Motion; 7.3.1 The Born-Oppenheimer Approximation; 7.3.2 Approximating the Electronic Many-Body Problem; 7.4 Electronic Excitations; References; 8 Electronic Structure Methods; 8.1 Hartree-Fock; 8.2 Going Beyond Hartree-Fock 8.3 Density Functional Theory8.4 Beyond DFT; 8.5 Basis Sets; 8.6 Semiempirical Methods; 8.7 Comparing Methods; References; 9 Density Functional Theory in Detail; 9.1 Independent Electrons; 9.2 Exchange-Correlation Functionals; 9.3 Representing the Electrons: Basis Sets; 9.3.1 Plane Waves; 9.3.2 Atomic-Like Orbitals; 9.4 Electron-Nuclear Interaction; 9.4.1 Pseudopotentials; 9.4.2 PAW; 9.4.3 Using All Electrons; 9.5 Solving the Electronic Ground State; 9.5.1 Charge Mixing and Electrostatics; 9.5.2 Metals and Occupancy; 9.6 Boundary Conditions and Reciprocal Space; 9.7 Difficult Problems 9.8 Pseudokeywords |
| Record Nr. | UNINA-9910808585903321 |
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Brazdova Veronika
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| Hoboken, : Wiley, 2013 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Soggetto topico
-
Molecules
(149)
- Atoms (53)
- Nuclear physics (19)
- Atomic, Molecular and Chemical Physics (16)
- Physics (13)