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Reaction Rate Constant Computations [Elektronisk resurs]Theories and Applications /edited by Keli Han and Tianshu Chu.

  • E-bokEngelska2014

Förlag, utgivningsår, omfång ...

  • Publicerad:Cambridge :Publicerad:Royal Society of Chemistry,Publicerad:[2014]
  • Copyright:©2014
  • online resource (xix, 572 pages)illustrations
  • texttxtrdacontent
  • computercrdamedia
  • online resourcecrrdacarrier


  • LIBRIS-ID:14809875
  • ISBN:9781849737753
  • ISBN:1849737754
  • Ogiltigt nummer / annan version:9781849736503 (Print)
  • Ogiltigt nummer / annan version:1849736502 (Print)

Kompletterande språkuppgifter

  • Språk:engelska



  • RSC Theoretical and Computational Chemistry Series,2041-319X ;6


  • Book
  • 1. Elementary Reactions: Rate Constants and their Temperature-Dependence / Ian W. M. Smith -- 2. Rate Constant Calculation of Benzylperoxy Radical Isomerization / S. Canneaux, C. Hammaecher, F. Louis and M. Ribaucour -- 3. Rate Constants and the Kinetic Isotope Effects in Multi-Proton Transfer Reactions: A Case Study of ClONO2+HCl→HNO3+Cl2 Reactions with Water Clusters with Canonical Variational Transition State Theory using a Direct Ab Initio Dynamics Approach / Yongho Kim -- 4. Statisticodynamical and Multiscale Modeling of Cluster Dissociation / F. Calvo and P. Parneix -- 5. A Mixed Quantum-Classical View to the Kinetics of Chemical Reactions Involving Multiple Electronic States / Aurélien de la Lande, Bernard Lévy and Isabelle Demachy -- 6. Adiabatic Treatment of Torsional Anharmonicity and Mode Coupling in Molecular Partition Functions and Statistical Rate Coefficients: Application to Hydrogen Peroxide / Zeb C. Kramer and Rex T. Skodje -- 7. Dynamics of Chemical Reaction around a Saddle Point: What Divides Reacting and Non-Reacting Trajectories? / Shinnosuke Kawai and Tamiki Komatsuzaki -- 8. Derivation of Rate Constants from Accurate Quantum Wave Packet Theory for Nonadiabatic and Adiabatic Chemical Reactions / Tianshu Chu and Keli Han -- 9. Understanding Reactivity with Reduced Potential Energy Landscapes: Recent Advances and New Directions / Bryan R. Goldsmith, Anthony Fong and Baron Peters -- 10. Quantum-Classical Liouville Dynamics of Condensed Phase Quantum Processes / Gabriel Hanna and Raymond Kapral
  • 11. Free Energetics and Kinetics of Charge Transfer and Shift Reactions in Room‐Temperature Ionic Liquids / Youngseon Shim and Hyung J. Kim -- 12. Semi-Classical Treatments of Electron Transfer Rate from Weak to Strong Electronic Coupling Regime / Yi Zhao -- 13. Modified Zusman Equation for Quantum Solvation Dynamics and Rate Processes / Hou‐Dao Zhang, Jian Xu, Rui‐Xue Xu and YiJing Yan -- 14. Time-Dependent Treatment of SVRT Model for Polyatom–Polyatom Reaction / John Z. H. Zhang -- 15. Role of Water in Radical Reactions: Molecular Simulation and Modelling / Dorota Swiatla-Wojcik -- 16. Molecular Modelling of Proton Transfer Kinetics in Biological Systems / Patrick Bertrand -- 17. Putting Together the Pieces: A Global Description of Valence and Long-Range Forces via Combined Hyperbolic Inverse Power Representation of the Potential Energy Surface / A. J. C. Varandas -- 18. Extension of Marcus Rate Theory to Electron Transfer Reactions with Large Solvation Changes / Guillaume Jeanmairet, Daniel Borgis, Anne Boutin and Rodolphe Vuilleumier -- 19. Theoretical Studies on Mechanism and Kinetics of Atmospheric Chemical Reactions / L. Sandhiya and K. Senthilkumar -- 20. Computation of Intrinsic RRKM and Non-RRKM Unimolecular Rate Constants / Amit Kumar Paul, Sujitha Kolakkandy, Subha Pratihar and William L. Hase -- 21. Molecular Dynamics Simulation of Kinetic Isotope Effects in Enzyme-Catalyzed Reactions / Jiali Gao
  • The reaction rate constant plays an essential role a wide range of processes in biology, chemistry and physics. Calculating the reaction rate constant provides considerable understanding to a reaction and this book presents the latest thinking in modern rate computational theory. The editors have more than 30 years’ experience in researching the theoretical computation of chemical reaction rate constants by global dynamics and transition state theories and have brought together a global pool of expertise discussing these in a variety of contexts and across all phases. This thorough treatment of the subject provides an essential handbook to students and researchers entering the field and a comprehensive reference to established practitioners across the sciences, providing better tools to determining reaction rate constants.

Ämnesord och genrebeteckningar

Biuppslag (personer, institutioner, konferenser, titlar ...)

  • Han, Keli (redaktör/utgivare)
  • Chu, Tianshu (redaktör/utgivare)

Sammanhörande titlar

  • Annan version:PrintReaction Rate Constant Computations: Theories and Applications978-1-84973-650-3


  • RSC Theoretical and Computational Chemistry Series,2041-319X ;6



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