Startsida
Hjälp
Sök i LIBRIS databas

     

 

Sökning: onr:14809875 > Reaction Rate Const...

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

Han, Keli (redaktör/utgivare)
Chu, Tianshu (redaktör/utgivare)
ISBN 9781849737753
Publicerad: Cambridge : Royal Society of Chemistry, [2014]
Copyright: ©2014
Engelska online resource (xix, 572 pages)
Serie: RSC Theoretical and Computational Chemistry Series, 2041-319X ; 6
  • E-bok
Innehållsförteckning Sammanfattning Ämnesord
Stäng  
  • 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

Chemical reactions  -- Mathematics (LCSH)
SCIENCE / Chemistry / Physical & Theoretical 

Klassifikation

541.390151 (DDC)
Uceefg (kssb/8 (machine generated))
Inställningar Hjälp

Titeln finns på 7 bibliotek. 

Bibliotek i Stockholmsregionen (2)

Ange som favorit

Bibliotek i västra Sverige (2)

Ange som favorit

Bibliotek i södra Sverige (3)

Ange som favorit

Sök vidare

Hjälp
Fler titlar av
Han, Keli
Chu, Tianshu
Fler titlar om
Chemical reactions
Chemical reactions
och Mathematics
Serie
Fler delar
Print
Reaction Rate Consta ...

Sök utanför LIBRIS

Hjälp
Om LIBRIS
Sekretess
Hjälp
Fel i posten?
Kontakt
Teknik och format
Sök utifrån
Sökrutor
Plug-ins
Bookmarklet
Anpassa
Textstorlek
Kontrast
Vyer
LIBRIS söktjänster
SwePub
Uppsök

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.

Copyright © LIBRIS - Nationella bibliotekssystem

 
pil uppåt Stäng

Kopiera och spara länken för att återkomma till aktuell vy