Info
Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map / / by Takuro Tsutsumi
| Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map / / by Takuro Tsutsumi |
| Autore | Tsutsumi Takuro |
| Edizione | [1st ed. 2023.] |
| Pubbl/distr/stampa | Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023 |
| Descrizione fisica | 1 online resource (123 pages) |
| Disciplina | 541.394 |
| Collana | Springer Theses, Recognizing Outstanding Ph.D. Research |
| Soggetto topico |
Reaction mechanisms (Chemistry)
Chemistry, Physical and theoretical Quantum theory Materials science - Data processing Electronic structure Quantum chemistry - Computer programs Reaction Mechanisms Theoretical Chemistry Excited States Electronic Structure Calculations |
| ISBN | 981-9973-21-X |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | General Introduction -- Analysis of On-the-fly Trajectory based on Reaction Route Network -- 3. Visualization of Unique Reaction Route Map by Dimensionality Reduction Method -- 4. Projection of Dynamical Reaction Route onto Reduced-dimensionality Reaction Space -- 5. Theoretical Study of Excited-state Branching Reaction Mechanisms of α-methyl-cis-stilbene -- 6. Visualization of Multi-state Potential Energy Landscape: A Case Study on Excited-state Branching Reaction of Stilbene -- 7. General Conclusion. . |
| Record Nr. | UNINA-9910760297503321 |
Tsutsumi Takuro
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| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Advanced Chemical Kinetics / / edited by Muhammad Akhyar Farrukh
| Advanced Chemical Kinetics / / edited by Muhammad Akhyar Farrukh |
| Pubbl/distr/stampa | Rijeka, Croatia : , : IntechOpen, , 2018 |
| Descrizione fisica | 1 online resource (224 pages) : illustrations some color |
| Disciplina | 541.394 |
| Soggetto topico | Chemical kinetics |
| ISBN |
953-51-4031-0
953-51-3816-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910317832303321 |
| Rijeka, Croatia : , : IntechOpen, , 2018 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Advances in chemical physics . Volume 155 / / edited by Stuart A Rice, Aaron R Dinner
| Advances in chemical physics . Volume 155 / / edited by Stuart A Rice, Aaron R Dinner |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : John Wiley & Sons, , 2014 |
| Descrizione fisica | 1 online resource (298 p.) |
| Disciplina | 541.394 |
| Collana | Advances in Chemical Physics |
| Soggetto topico |
Chemical kinetics
Chemistry, Physical and theoretical Molecular dynamics |
| ISBN |
1-118-75591-X
1-118-75581-2 1-118-75598-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Advances in Chemical Physics; Contributors to Volume 155; Preface to The Series; Contents; Modeling Viral Capsid Assembly; I. Introduction; A. Virus Anatomies; B. Virus Assembly; 1. Experiments That Characterize Capsid Assembly; 2. Motivation for and Scope of Modeling; II. Thermodynamics of Capsid Assembly; A. Driving Forces; B. Law of Mass Action; 1. Estimating Binding Energies from Experiments; III. Modeling Self-Assembly Dynamics and Kinetics of Empty Capsids; A. Timescales for Capsid Assembly; 1. Scaling Estimates for Assembly Timescales; 2. Lag Times; 3. The Slow Approach to Equilibrium
B. Rate Equation Models for Capsid AssemblyC. Particle-Based Simulations of Capsid Assembly Dynamics; D. Conclusions from Assembly Dynamics Models; E. Differences Among Models; F. Higher T Numbers; 1. Structural Stability of Different Capsid Geometries; 2. Dynamics of Forming Icosahedral Geometries; IV. Cargo-Containing Capsids; A. Structures; B. The Thermodynamics of Core-Controlled Assembly; C. Single-Stranded RNA Encapsidation; D. Dynamics of Assembly Around Cores; V. Outlook; References Charges at Aqueous Interfaces: Development of Computational Approaches in Direct Contact With ExperimentI. Introduction; II. Accounting for Polarizability Effects; A. Models with Explicit Polarization; B. Implicit Polarization via Charge Scaling; C. Beyond Conventional Force Fields; III. Case Studies; A. Hydroxide at Aqueous Interfaces; B. Solvated Electron at the Surface of Water; IV. Outlook; References; Solute Precipitate Nucleation: A Review of Theory and Simulation Advances; I. Introduction; II. Classical Nucleation Theory; A. Homogeneous Nucleation; B. Heterogeneous Nucleation C. Nucleation TheoremIII. Two-Step Nucleation Theory; A. Metastable Fluid--Fluid Critical Points; B. Phenomenological Theories; C. Coupled Flux Theories and Concentration Fluctuation Gating; IV. Simulation Challenges; A. Landau Free Energies and Rare Events; B. Kramers--Langer--Berezhkovskii--Szabo (KLBS) Theory; C. Nucleus Size in Simulations; D. Which Nucleus Size Metric?; E. Open versus Closed Systems; V. Case Studies; A. Laser-Induced Nucleation; B. Nucleation of Methane Hydrates; C. Nucleation of Calcium Carbonate; VI. Closing Remarks; References Water in The Liquid State: A Computational ViewpointI. Introduction; II. Potential Energy Functions for Liquid Water; A. Heuristic Models; B. Multisite Models; 1. Three-Site Models; 2. Four-Site Models; 3. Five-Site Models; 4. Six Sites and Beyond; C. Molecular Multipole Models; 1. The Multipole Expansion; 2. The Approximate Multipole Expansion; D. Atomic Multipole Models; E. Summary; III. Multipoles; IV. The Water Molecule in the Pure Liquid; A. Nuclear Geometry; B. Electron Density; C. Multipole Moments; D. Electrostatic Potential; E. Summary; V. Liquid Water; A. Structure; B. Density C. Thermodynamics |
| Record Nr. | UNINA-9910140270703321 |
| Hoboken, New Jersey : , : John Wiley & Sons, , 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Advances in chemical physics . Volume 155 / / edited by Stuart A Rice, Aaron R Dinner
| Advances in chemical physics . Volume 155 / / edited by Stuart A Rice, Aaron R Dinner |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : John Wiley & Sons, , 2014 |
| Descrizione fisica | 1 online resource (298 p.) |
| Disciplina | 541.394 |
| Collana | Advances in Chemical Physics |
| Soggetto topico |
Chemical kinetics
Chemistry, Physical and theoretical Molecular dynamics |
| ISBN |
1-118-75591-X
1-118-75581-2 1-118-75598-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Advances in Chemical Physics; Contributors to Volume 155; Preface to The Series; Contents; Modeling Viral Capsid Assembly; I. Introduction; A. Virus Anatomies; B. Virus Assembly; 1. Experiments That Characterize Capsid Assembly; 2. Motivation for and Scope of Modeling; II. Thermodynamics of Capsid Assembly; A. Driving Forces; B. Law of Mass Action; 1. Estimating Binding Energies from Experiments; III. Modeling Self-Assembly Dynamics and Kinetics of Empty Capsids; A. Timescales for Capsid Assembly; 1. Scaling Estimates for Assembly Timescales; 2. Lag Times; 3. The Slow Approach to Equilibrium
B. Rate Equation Models for Capsid AssemblyC. Particle-Based Simulations of Capsid Assembly Dynamics; D. Conclusions from Assembly Dynamics Models; E. Differences Among Models; F. Higher T Numbers; 1. Structural Stability of Different Capsid Geometries; 2. Dynamics of Forming Icosahedral Geometries; IV. Cargo-Containing Capsids; A. Structures; B. The Thermodynamics of Core-Controlled Assembly; C. Single-Stranded RNA Encapsidation; D. Dynamics of Assembly Around Cores; V. Outlook; References Charges at Aqueous Interfaces: Development of Computational Approaches in Direct Contact With ExperimentI. Introduction; II. Accounting for Polarizability Effects; A. Models with Explicit Polarization; B. Implicit Polarization via Charge Scaling; C. Beyond Conventional Force Fields; III. Case Studies; A. Hydroxide at Aqueous Interfaces; B. Solvated Electron at the Surface of Water; IV. Outlook; References; Solute Precipitate Nucleation: A Review of Theory and Simulation Advances; I. Introduction; II. Classical Nucleation Theory; A. Homogeneous Nucleation; B. Heterogeneous Nucleation C. Nucleation TheoremIII. Two-Step Nucleation Theory; A. Metastable Fluid--Fluid Critical Points; B. Phenomenological Theories; C. Coupled Flux Theories and Concentration Fluctuation Gating; IV. Simulation Challenges; A. Landau Free Energies and Rare Events; B. Kramers--Langer--Berezhkovskii--Szabo (KLBS) Theory; C. Nucleus Size in Simulations; D. Which Nucleus Size Metric?; E. Open versus Closed Systems; V. Case Studies; A. Laser-Induced Nucleation; B. Nucleation of Methane Hydrates; C. Nucleation of Calcium Carbonate; VI. Closing Remarks; References Water in The Liquid State: A Computational ViewpointI. Introduction; II. Potential Energy Functions for Liquid Water; A. Heuristic Models; B. Multisite Models; 1. Three-Site Models; 2. Four-Site Models; 3. Five-Site Models; 4. Six Sites and Beyond; C. Molecular Multipole Models; 1. The Multipole Expansion; 2. The Approximate Multipole Expansion; D. Atomic Multipole Models; E. Summary; III. Multipoles; IV. The Water Molecule in the Pure Liquid; A. Nuclear Geometry; B. Electron Density; C. Multipole Moments; D. Electrostatic Potential; E. Summary; V. Liquid Water; A. Structure; B. Density C. Thermodynamics |
| Record Nr. | UNINA-9910822511803321 |
| Hoboken, New Jersey : , : John Wiley & Sons, , 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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AIChEMI modular instruction. Series E, Kinetics
| AIChEMI modular instruction. Series E, Kinetics |
| Pubbl/distr/stampa | New York, N.Y., : American Institute of Chemical Engineers |
| Disciplina | 541.394 |
| ISSN | 0270-7659 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Altri titoli varianti |
Kinetics
AIChE modular instruction Series E, Kinetics Modular instruction series |
| Record Nr. | UNINA-990008889840403321 |
| New York, N.Y., : American Institute of Chemical Engineers | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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An introduction to nonlinear chemical dynamics : oscillations, waves, patterns, and chaos / Irving R. Epstein, John A Pojman
| An introduction to nonlinear chemical dynamics : oscillations, waves, patterns, and chaos / Irving R. Epstein, John A Pojman |
| Autore | EPSTEIN, Irving R. |
| Pubbl/distr/stampa | Oxford [etc.] : Oxford University press, 1998 |
| Descrizione fisica | XIV, 392 p. : ill. ; 23 cm |
| Disciplina | 541.394 |
| Altri autori (Persone) | POJMAN, John A. |
| Collana | Topics in physical chemistry |
| Soggetto non controllato |
Cinetica chimica
Dinamica molecolare |
| ISBN | 0-19-509670-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISA-990002461650203316 |
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EPSTEIN, Irving R.
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| Oxford [etc.] : Oxford University press, 1998 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
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Blends and Graft Copolymers of Cellulosics : Toward the Design and Development of Advanced Films and Fibers / / by Yoshiyuki Nishio, Yoshikuni Teramoto, Ryosuke Kusumi, Kazuki Sugimura, Yoshitaka Aranishi
| Blends and Graft Copolymers of Cellulosics : Toward the Design and Development of Advanced Films and Fibers / / by Yoshiyuki Nishio, Yoshikuni Teramoto, Ryosuke Kusumi, Kazuki Sugimura, Yoshitaka Aranishi |
| Autore | Nishio Yoshiyuki |
| Edizione | [1st ed. 2017.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2017 |
| Descrizione fisica | 1 online resource (XIII, 125 p. 71 illus.) |
| Disciplina | 541.394 |
| Collana | Biobased Polymers |
| Soggetto topico |
Biomaterials
Carbohydrates Polymers Materials science Nanotechnology Carbohydrate Chemistry Polymer Sciences Characterization and Evaluation of Materials Nanotechnology and Microengineering |
| ISBN | 3-319-55321-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Methods for Characterization of Microscopic Structures of Cellulose-core Multicomponent Systems -- Cellulosic Polymer Blends 1: With Vinyl Polymers -- Cellulosic Polymer Blends 2: With Aliphatic Polyesters -- Cellulosic Graft Copolymers -- Cellulosic Fibers Produced by Melt Spinning. |
| Record Nr. | UNINA-9910254154203321 |
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Nishio Yoshiyuki
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| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2017 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Chemical dynamics in condensed phases : relaxation, transfer and reactions in condensed molecular systems / Abraham Nitzan
| Chemical dynamics in condensed phases : relaxation, transfer and reactions in condensed molecular systems / Abraham Nitzan |
| Autore | NITZAN, Abraham |
| Pubbl/distr/stampa | Oxford [etc.], : Oxford University Press, 2006 |
| Descrizione fisica | XXII, 719 p. : ill. ; 25 cm |
| Disciplina | 541.394 |
| Collana | Oxford graduate texts |
| Soggetto topico |
Molecole - Dinamica
Reazioni chimiche |
| ISBN | 0-19-852979-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISA-990002953730203316 |
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NITZAN, Abraham
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| Oxford [etc.], : Oxford University Press, 2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
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Chemical kinetics : principles and selected topics / [by] I. Amdur, Gordon G. Hammes
| Chemical kinetics : principles and selected topics / [by] I. Amdur, Gordon G. Hammes |
| Autore | Amdur, I. |
| Pubbl/distr/stampa | New York : McGraw-Hill, [1966] |
| Descrizione fisica | vii, 269 p. : ill. ; 24 cm |
| Disciplina | 541.394 |
| Collana | McGraw-Hill series in advanced chemistry |
| Soggetto non controllato | Chimica analitica |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-990000314440403321 |
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Amdur, I.
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| New York : McGraw-Hill, [1966] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Chemical kinetics : the study of reaction rates in solution / Kenneth A. Connors
| Chemical kinetics : the study of reaction rates in solution / Kenneth A. Connors |
| Autore | Connors, Kenneth A. |
| Pubbl/distr/stampa | New York, : VCH, 1990 |
| Descrizione fisica | XIII, 480 p. ; 23 cm. |
| Disciplina | 541.394(Chimica cinetica) |
| ISBN |
04-7172-020-8
978-04-7172-020-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNICAMPANIA-SUN0076761 |
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Connors, Kenneth A.
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| New York, : VCH, 1990 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Vanvitelli | ||
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