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Advances in chemical physics . Volume LXXXIX [[electronic resource] /] / edited by I. Prigogine and Stuart A. Rice
| Advances in chemical physics . Volume LXXXIX [[electronic resource] /] / edited by I. Prigogine and Stuart A. Rice |
| Pubbl/distr/stampa | New York, : J. Wiley, 1995 |
| Descrizione fisica | 1 online resource (435 p.) |
| Disciplina |
539
541.305 541/.08 |
| Altri autori (Persone) |
PrigogineI (Ilya)
RiceStuart Alan <1932-> |
| Collana | Advances in chemical physics |
| Soggetto topico |
Chemistry, Physical and theoretical
Molecular dynamics |
| ISBN |
1-282-68186-9
9786612681868 0-470-14148-4 0-470-14201-4 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Advances in CHEMICAL PHYSICS; CONTENTS; THE SPECTROSCOPY OF H+3; SUPERCOOLED LIQUIDS; TERNARY SYSTEMS CONTAINING SURFACTANTS; COLORED NOISE IN DYNAMICAL SYSTEMS; FORMULATION OF OSCILLATORY REACTION MECHANISMS BY DEDUCTION FROM EXPERIMENTS; AUTHOR INDEX; SUBJECT INDEX |
| Record Nr. | UNINA-9910840540503321 |
| New York, : J. Wiley, 1995 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Advances in chemical physics . Volume 90 [[electronic resource] /] / edited by I. Prigogine and Stuart A. Rice
| Advances in chemical physics . Volume 90 [[electronic resource] /] / edited by I. Prigogine and Stuart A. Rice |
| Pubbl/distr/stampa | New York, : J. Wiley, c1995 |
| Descrizione fisica | 1 online resource (411 p.) |
| Disciplina |
539
541.305 541/.08 |
| Altri autori (Persone) |
PrigogineI (Ilya)
RiceStuart Alan <1932-> |
| Collana | Advances in chemical physics |
| Soggetto topico |
Chemistry, Physical and theoretical
Molecular dynamics |
| ISBN |
1-282-68187-7
9786612681875 0-470-14149-2 0-470-14202-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Advances in CHEMICAL PHYSICS; CONTENTS; ZEKE SPECTROSCOPY: HIGH-RESOLUTION SPECTROSCOPY WITH PHOTOELECTRONS; NEW WAYS OF UNDERSTANDING SEMICLASSICAL QUANTIZATION; AUTHOR INDEX; SUBJECT INDEX |
| Record Nr. | UNINA-9910841286003321 |
| New York, : J. Wiley, c1995 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Advancing theory for kinetics and dynamics of complex, many-dimensional systems [[electronic resource] ] : clusters and proteins / / edited by Tamiki Komatsuzaki, R. Stephen Berry, David M. Leitner ; series editors, Stuart A. Rice, Aaron R. Dinner
| Advancing theory for kinetics and dynamics of complex, many-dimensional systems [[electronic resource] ] : clusters and proteins / / edited by Tamiki Komatsuzaki, R. Stephen Berry, David M. Leitner ; series editors, Stuart A. Rice, Aaron R. Dinner |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley, 2011 |
| Descrizione fisica | 1 online resource (266 p.) |
| Disciplina | 544.6 |
| Altri autori (Persone) |
KomatsuzakiTamiki
BerryR. Stephen <1931-2020.> LeitnerDavid M RiceStuart A DinnerAaron R |
| Collana | Advances in chemical physics |
| Soggetto topico |
Molecular dynamics
Microclusters Proteins |
| ISBN |
1-283-20392-8
9786613203922 1-118-08782-8 1-118-08781-X 1-118-08783-6 |
| Classificazione |
VE 2300
UA 1024 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | ADVANCING THEORY FOR KINETICS AND DYNAMICS OF COMPLEX, MANY-DIMENSIONAL SYSTEMS: CLUSTERS AND PROTEINS; Contents; Preface; Non-Markovian Theory of Vibrational Energy Relaxation andits Applications to Biomolecular Systems; Protein Functional Motions: Basic Concepts and Computational Methodologies; Non-Brownian Phase Space Dynamics of Molecules, the Nature of Their Vibrational States, and Non-RRKM Kinetics; Dynamical Reaction Theory Based on Geometric Structures in Phase Space; Ergodic Problems for Real Complex Systems in Chemical Physics; Author Index; Subject Index |
| Record Nr. | UNINA-9910139620803321 |
| Hoboken, N.J., : Wiley, 2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Advancing theory for kinetics and dynamics of complex, many-dimensional systems [[electronic resource] ] : clusters and proteins / / edited by Tamiki Komatsuzaki, R. Stephen Berry, David M. Leitner ; series editors, Stuart A. Rice, Aaron R. Dinner
| Advancing theory for kinetics and dynamics of complex, many-dimensional systems [[electronic resource] ] : clusters and proteins / / edited by Tamiki Komatsuzaki, R. Stephen Berry, David M. Leitner ; series editors, Stuart A. Rice, Aaron R. Dinner |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley, 2011 |
| Descrizione fisica | 1 online resource (266 p.) |
| Disciplina | 544.6 |
| Altri autori (Persone) |
KomatsuzakiTamiki
BerryR. Stephen <1931-2020.> LeitnerDavid M RiceStuart A DinnerAaron R |
| Collana | Advances in chemical physics |
| Soggetto topico |
Molecular dynamics
Microclusters Proteins |
| ISBN |
1-283-20392-8
9786613203922 1-118-08782-8 1-118-08781-X 1-118-08783-6 |
| Classificazione |
VE 2300
UA 1024 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | ADVANCING THEORY FOR KINETICS AND DYNAMICS OF COMPLEX, MANY-DIMENSIONAL SYSTEMS: CLUSTERS AND PROTEINS; Contents; Preface; Non-Markovian Theory of Vibrational Energy Relaxation andits Applications to Biomolecular Systems; Protein Functional Motions: Basic Concepts and Computational Methodologies; Non-Brownian Phase Space Dynamics of Molecules, the Nature of Their Vibrational States, and Non-RRKM Kinetics; Dynamical Reaction Theory Based on Geometric Structures in Phase Space; Ergodic Problems for Real Complex Systems in Chemical Physics; Author Index; Subject Index |
| Record Nr. | UNINA-9910828100203321 |
| Hoboken, N.J., : Wiley, 2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Aladyn -- adaptive neural network molecular dynamics simulation code : computational materials mini-application / / Vesselin I. Yamakov
| Aladyn -- adaptive neural network molecular dynamics simulation code : computational materials mini-application / / Vesselin I. Yamakov |
| Autore | Yamakov Vesselin I. |
| Pubbl/distr/stampa | Hampton, Virginia : , : National Aeronautics and Space Administration, Langley Research Center, , November 2018 |
| Descrizione fisica | 1 online resource (15 pages) : illustrations (some color) |
| Collana | NASA/TM |
| Soggetto topico |
Computer programming
Molecular dynamics Algorithms Parallel processing (computers) |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | Aladyn -- adaptive neural network molecular dynamics simulation code |
| Record Nr. | UNINA-9910711661703321 |
Yamakov Vesselin I.
|
||
| Hampton, Virginia : , : National Aeronautics and Space Administration, Langley Research Center, , November 2018 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Atmospheric turbulence [[electronic resource] ] : a molecular dynamics perspective / / Adrian F. Tuck
| Atmospheric turbulence [[electronic resource] ] : a molecular dynamics perspective / / Adrian F. Tuck |
| Autore | Tuck Adrian F |
| Pubbl/distr/stampa | Oxford ; ; New York, : Oxford University Press, 2008 |
| Descrizione fisica | 1 online resource (170 p.) |
| Disciplina | 551.55 |
| Collana | Oxford scholarship online |
| Soggetto topico |
Atmospheric turbulence
Molecular dynamics Wave mechanics |
| Soggetto genere / forma | Electronic books. |
| ISBN |
0-19-191746-X
1-281-34126-6 9786611341268 0-19-155312-3 1-4356-3344-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Contents; Chapter 1. Introduction; Chapter 2. Initial Survey of Observations; Chapter 3. Relevant Subjects; Chapter 4. Generalized Scale Invariance; Chapter 5. Temperature Intermittency and Ozone Photodissociation; Chapter 6. Radiative and Chemical Kinetic Implications; Chapter 7. Non-Equilibrium Statistical Mechanics; Chapter 8. Summary, Quo Vadimus? and Quotations; References; Bibliography; Glossary; Index |
| Record Nr. | UNINA-9910452249903321 |
|
Tuck Adrian F
|
||
| Oxford ; ; New York, : Oxford University Press, 2008 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Atmospheric turbulence [[electronic resource] ] : a molecular dynamics perspective / / Adrian F. Tuck
| Atmospheric turbulence [[electronic resource] ] : a molecular dynamics perspective / / Adrian F. Tuck |
| Autore | Tuck Adrian F |
| Pubbl/distr/stampa | Oxford ; ; New York, : Oxford University Press, 2008 |
| Descrizione fisica | xii, 157 p. : ill |
| Disciplina | 551.55 |
| Soggetto topico |
Atmospheric turbulence
Molecular dynamics Wave mechanics |
| ISBN |
9780191553127
0191553123 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910795858103321 |
|
Tuck Adrian F
|
||
| Oxford ; ; New York, : Oxford University Press, 2008 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Atmospheric turbulence [[electronic resource] ] : a molecular dynamics perspective / / Adrian F. Tuck
| Atmospheric turbulence [[electronic resource] ] : a molecular dynamics perspective / / Adrian F. Tuck |
| Autore | Tuck Adrian F |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Oxford ; ; New York, : Oxford University Press, 2008 |
| Descrizione fisica | xii, 157 p. : ill |
| Disciplina | 551.55 |
| Soggetto topico |
Atmospheric turbulence
Molecular dynamics Wave mechanics |
| ISBN |
9780191553127
0191553123 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Intro -- Contents -- Chapter 1. Introduction -- 1.1 History -- 1.2 The importance of computers -- 1.3 Airborne observations -- Chapter 2. Initial Survey of Observations -- 2.1 An introduction to lower stratospheric research aircraft flights -- 2.2 A summary of the average scaling behaviour of in situ observations -- Chapter 3. Relevant Subjects -- 3.1 Kinetic molecular theory -- 3.2 Turbulence -- 3.3 Fluid mechanics -- 3.4 Non-equilibrium statistical mechanics -- 3.5 Summary -- Chapter 4. Generalized Scale Invariance -- 4.1 Mathematical framework of generalized scale invariance -- 4.2 Scaling of observations: H[sub(1)] -- 4.3 Polar lower stratosphere: H[sub(1)], C[sub(1)], and & -- #945 -- -- 4.4 Summary -- Chapter 5. Temperature Intermittency and Ozone Photodissociation -- 5.1 The Arctic lower stratosphere -- 5.2 What is atmospheric temperature? -- Chapter 6. Radiative and Chemical Kinetic Implications -- 6.1 Radiative transfer implications -- 6.2 Chemical kinetic implications -- 6.3 Cloud physical implications -- 6.4 Summary -- Chapter 7. Non-Equilibrium Statistical Mechanics -- 7.1 Maximization of entropy production -- 7.2 Summary -- Chapter 8. Summary, Quo Vadimus? and Quotations -- 8.1 Summary -- 8.2 Quo vadimus? -- 8.3 Some relevant quotations -- 8.4 The arrow of time -- References -- Bibliography -- Glossary -- A -- B -- C -- D -- E -- F -- G -- H -- I -- J -- K -- L -- M -- N -- O -- P -- R -- S -- T -- V -- W -- Index -- A -- B -- C -- D -- E -- F -- G -- H -- I -- J -- K -- L -- M -- N -- O -- P -- Q -- R -- S -- T -- V -- W -- Z. |
| Record Nr. | UNINA-9910809477603321 |
|
Tuck Adrian F
|
||
| Oxford ; ; New York, : Oxford University Press, 2008 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Carbon nanotubes as nanodelivery systems : an insight through molecular dynamics simulations / / Melvin Choon Giap Lim, ZhaoWei Zhong
| Carbon nanotubes as nanodelivery systems : an insight through molecular dynamics simulations / / Melvin Choon Giap Lim, ZhaoWei Zhong |
| Autore | Lim Melvin Choon Giap |
| Edizione | [1st ed. 2013.] |
| Pubbl/distr/stampa | Singapore : , : Springer, , 2013 |
| Descrizione fisica | 1 online resource (xii, 60 pages) : illustrations (some color) |
| Disciplina |
620.5
621.3815 |
| Collana | SpringerBriefs in Applied Sciences and Technology |
| Soggetto topico |
Carbon nanotubes
Molecular dynamics |
| ISBN | 981-4451-39-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction -- Building of an MD sumulation program -- Sample of an Application of an MD simulation Program -- Carbon Nanotube Channel as Nanodelivery Systems -- Variations in Carbon Nanotube Channels as Nanodelivery Systems -- Carbon Nanotube Chirality and the Flow Phenomena of Copper Atoms. |
| Record Nr. | UNINA-9910438037703321 |
|
Lim Melvin Choon Giap
|
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| Singapore : , : Springer, , 2013 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Charge and energy transfer dynamics in molecular systems [[electronic resource] /] / Volkhard May and Oliver Kühn
| Charge and energy transfer dynamics in molecular systems [[electronic resource] /] / Volkhard May and Oliver Kühn |
| Autore | May Volkhard |
| Edizione | [3rd ed.] |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, 2011 |
| Descrizione fisica | 1 online resource (584 p.) |
| Disciplina | 541.22 |
| Altri autori (Persone) | KühnOliver |
| Soggetto topico |
Energy transfer
Charge transfer Molecules Quantum chemistry Molecular dynamics |
| ISBN |
3-527-63381-2
3-527-63380-4 3-527-63379-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Charge and Energy Transfer Dynamics in Molecular Systems; Contents; Preface to the Third Edition; Preface to the Second Edition; Preface to the First Edition; 1 Introduction; 2 Electronic and Vibrational Molecular States; 2.1 Introduction; 2.2 Molecular Schrödinger Equation; 2.3 Born-Oppenheimer Separation; 2.3.1 Born-Oppenheimer Approximation; 2.3.2 Some Estimates; 2.4 Electronic Structure Methods; 2.4.1 The Hartree-Fock Equations; 2.4.2 Density Functional Theory; 2.5 Condensed Phase Approaches; 2.5.1 Dielectric Continuum Model; 2.5.2 Explicit Quantum-Classical Solvent Model
2.6 Potential Energy Surfaces2.6.1 Harmonic Approximation and Normal Mode Analysis; 2.6.2 Operator Representation of the Normal Mode Hamiltonian; 2.6.3 Reaction Paths; 2.7 Diabatic versus Adiabatic Representation of the Molecular Hamiltonian; 2.8 Supplement; 2.8.1 The Hartree-Fock Equations; 2.8.2 Franck-Condon Factors; 2.8.3 The Two-Level System; 2.8.4 The Linear Molecular Chain and the Molecular Ring; References; Further Reading; 3 Dynamics of Isolated and Open Quantum Systems; 3.1 Introduction; 3.2 Time-Dependent Schrödinger Equation; 3.2.1 Wave Packets 3.2.2 The Interaction Representation3.2.3 Multidimensional Wave Packet Dynamics; 3.3 The Golden Rule of Quantum Mechanics; 3.3.1 Transition from a Single State into a Continuum; 3.3.2 Transition Rate for a Thermal Ensemble; 3.3.3 Green's Function Approach; 3.4 The Nonequilibrium Statistical Operator and the Density Matrix; 3.4.1 The Density Operator; 3.4.2 The Density Matrix; 3.4.3 Equation of Motion for the Density Operator; 3.4.4 Wigner Representation of the Density Operator; 3.4.5 Dynamics of Coupled Multilevel Systems in a Heat Bath 3.5 The Reduced Density Operator and the Reduced Density Matrix3.5.1 The Reduced Density Operator; 3.5.2 Equation of Motion for the Reduced Density Operator; 3.5.3 Mean-Field Approximation; 3.5.4 The Interaction Representation of the Reduced Density Operator; 3.5.5 The Projection Superoperator; 3.5.6 Second-Order Equation of Motion for the Reduced Density Operator; 3.6 The Reservoir Correlation Function; 3.6.1 General Properties of Cuv(t); 3.6.2 Harmonic Oscillator Reservoir; 3.6.3 The Spectral Density; 3.6.4 Linear Response Theory for the Reservoir; 3.6.5 Classical description of Cuv(t) 3.7 Quantum Master Equation3.7.1 Markov Approximation; 3.8 Reduced Density Matrix in Energy Representation; 3.8.1 The Quantum Master Equation in Energy Representation; 3.8.2 Multilevel Redfield Equations; 3.8.3 The Secular Approximation; 3.8.4 State Expansion of the System-Reservoir Coupling; 3.8.5 From Coherent to Dissipative Dynamics: A Simple Example; 3.8.6 Coordinate and Wigner Representation of the Reduced Density Matrix; 3.9 Generalized Rate Equations: The Liouville Space Approach; 3.9.1 Projection Operator Technique; 3.9.2 Generalized Rate Equations; 3.9.3 Rate Equations 3.9.4 The Memory Kernels |
| Record Nr. | UNINA-9910130882503321 |
|
May Volkhard
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| Weinheim, : Wiley-VCH, 2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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