Reaction rate constant computations : theories and applications /: theories and applications. (2013)
- Record Type:
- Book
- Title:
- Reaction rate constant computations : theories and applications /: theories and applications. (2013)
- Main Title:
- Reaction rate constant computations : theories and applications
- Further Information:
- Note: Edited by Keli Han and Tianshu Chu.
- Editors:
- Han, Ke-Li
Chu, Tianshu - Other Names:
- Royal Society of Chemistry (Great Britain)
- Contents:
- Elementary Reactions: Rate Constants and their Temperature-Dependence; Rate Constant Calculation of Benzylperoxy Radical Isomerization; Rate constants and the kinetic isotope effects in multiproton transfer reactions: a case study of ClONO2+HCl→HNO3+Cl2 reactions with water clusters with canonical variational transition state theory using direct ab initio dynamics approach; Statistico-Dynamical and Multiscale Modeling of Cluster Dissociation; A mixed quantum-classical view to the kinetic of chemical reactions involving multiple electronic states; Adiabatic Treatment of Torsional Anharmonicity and Mode Coupling in Molecular Partition Functions and Statistical Rate Coefficients: Application to Hydrogen Peroxide; Dynamics of Chemical Reaction around a Saddle Point - What divides reacting and non-reacting trajectories?; Derivation of Rate Constants from Accurate Quantum Wave Packet Theory for Nonadiabatic and Adiabatic Chemical Reactions; Understanding reactivity with reduced potential energy landscapes: recent advances and new directions; Quantum-Classical Liouville Dynamics of Condensed Phase Quantum Processes; Free energetics and kinetics of charge transfer and shift reactions in room-temperature ionic Liquids; Semiclassical treatments of electron transfer rate from weak to strong electronic coupling regime; Modifed Zusman equation for quantum solvation dynamics and rate processes; Time-dependent treatment of SVRT model for polyatom-polyatom reaction; Role of Water in RadicalElementary Reactions: Rate Constants and their Temperature-Dependence; Rate Constant Calculation of Benzylperoxy Radical Isomerization; Rate constants and the kinetic isotope effects in multiproton transfer reactions: a case study of ClONO2+HCl→HNO3+Cl2 reactions with water clusters with canonical variational transition state theory using direct ab initio dynamics approach; Statistico-Dynamical and Multiscale Modeling of Cluster Dissociation; A mixed quantum-classical view to the kinetic of chemical reactions involving multiple electronic states; Adiabatic Treatment of Torsional Anharmonicity and Mode Coupling in Molecular Partition Functions and Statistical Rate Coefficients: Application to Hydrogen Peroxide; Dynamics of Chemical Reaction around a Saddle Point - What divides reacting and non-reacting trajectories?; Derivation of Rate Constants from Accurate Quantum Wave Packet Theory for Nonadiabatic and Adiabatic Chemical Reactions; Understanding reactivity with reduced potential energy landscapes: recent advances and new directions; Quantum-Classical Liouville Dynamics of Condensed Phase Quantum Processes; Free energetics and kinetics of charge transfer and shift reactions in room-temperature ionic Liquids; Semiclassical treatments of electron transfer rate from weak to strong electronic coupling regime; Modifed Zusman equation for quantum solvation dynamics and rate processes; Time-dependent treatment of SVRT model for polyatom-polyatom reaction; Role of Water in Radical Reactions: Molecular Simulation and Modelling; Molecular Modelling of Proton Transfer Kinetics in Biological Systems; Putting together the pieces: global description of valence and long-range forces via combined hyperbolic inverse-power representation of the potential energy surface for use in reaction dynamics; Extension of Marcus rate theory to electron-transfer reactions with large solvation changes; Theoretical studies on mechanism and kinetics of atmospheric chemical reactions (waiting); Computation of Intrinsic RRKM and Non-RRKM Unimolecular; Rate Constants (waiting) … (more)
- Publisher Details:
- Cambridge : Royal Society of Chemistry
- Publication Date:
- 2013
- Extent:
- 1 online resource
- Subjects:
- 541.390151
SCIENCE / Chemistry / General
Quantum & theoretical chemistry
Chemical reactions -- Mathematics - Languages:
- English
- ISBNs:
- 9781849737753
1849737754 - Access Rights:
- Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
- Access Usage:
- Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.
- View Content:
- Available online (eLD content is only available in our Reading Rooms) ↗
- Physical Locations:
- British Library HMNTS - ELD.DS.88025
- Ingest File:
- 02_021.xml