Autore	Tsutsumi Takuro
Edizione	[First edition.]
Pubbl/distr/stampa	Singapore : , : Springer, , [2023]
Descrizione fisica	1 online resource (123 pages)
Disciplina	541.394
Collana	Springer Theses Series
Soggetto topico	Molecular dynamics
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

Autore	Billing, Gert D.
Pubbl/distr/stampa	New York : Wiley, c1997
Descrizione fisica	xiii, 288 p. : ill. ; 25 cm
Disciplina	541.3/9
Altri autori (Persone)	Mikkelsen, Kurt V.
Soggetto topico	Chemical kinetics Molecular dynamics
ISBN	9780471127406
Classificazione	LC QD461
Formato	Materiale a stampa
Livello bibliografico	Monografia
Lingua di pubblicazione	eng
Record Nr.	UNISALENTO-991003802279707536

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

Pubbl/distr/stampa	New York, : J. Wiley, 2000
Descrizione fisica	1 online resource (646 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
Soggetto genere / forma	Electronic books.
ISBN	1-282-68183-4 9786612681837 0-470-14173-5 0-470-14226-X
Formato	Materiale a stampa
Livello bibliografico	Monografia
Lingua di pubblicazione	eng
Nota di contenuto	Advances in CHEMICAL PHYSICS; CONTENTS; THE DECOUPLING OF ELECTRONIC AND NUCLEAR MOTIONS IN THE ISOLATED MOLECULE SCHRODINGER HAMILTONIAN; ASSOCIATION, DISSOCIATION, AND THE ACCELERATION AND SUPPRESSION OF REACTIONS BY LASER PULSES; VIBRATIONAL ENERGY FLOW: A STATE SPACE APPROACH; DISCRETE-VARIABLE REPRESENTATIONS AND THEIR UTILIZATION; ABOVE AND BELOW THE WANNIER THRESHOLD; UNIFIED THEORY OF PHOTOCHEMICAL CHARGE SEPARATION; AUTHOR INDEX; SUBJECT INDEX
Record Nr.	UNINA-9910144263503321

Pubbl/distr/stampa	New York, : Wiley, 1998
Descrizione fisica	1 online resource (326 p.)
Disciplina	539 541 541.305 541/.08
Altri autori (Persone)	PrigogineI (Ilya) RiceStuart Alan <1932->
Collana	Advances in chemical physics
Soggetto topico	Chemistry, Physical and theoretical Molecular dynamics
Soggetto genere / forma	Electronic books.
ISBN	1-282-68191-5 9786612681912 0-470-14163-8 0-470-14216-2
Formato	Materiale a stampa
Livello bibliografico	Monografia
Lingua di pubblicazione	eng
Nota di contenuto	Advances in CHEMICAL PHYSICS; CONTENTS; MOLECULAR VIBRATION AND NONLINEAR OPTICS; LOCAL MODE VIBRATIONS IN POLYATOMIC MOLECULES; WIDEBAND MEASUREMENT AND ANALYSIS TECHNIQUES FOR THE DETERMINATION OF THE FREQUENCY-DEPENDENT, COMPLEX SUSCEPTIBILITY OF MAGNETIC FLUIDS; AUTHOR INDEX; SUBJECT INDEX
Record Nr.	UNINA-9910144265703321