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دانلود کتاب Transition State Modeling for Catalysis
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مشخصات کتاب
Transition State Modeling for Catalysis
ویرایش:
نویسندگان: Donald G. Truhlar and Keiji Morokuma (Eds.)
سری: ACS Symposium Series 721
ISBN (شابک) : 9780841236103, 0841236100
ناشر: American Chemical Society
سال نشر: 1999
تعداد صفحات: 524
زبان: English
فرمت فایل : PDF (درصورت درخواست کاربر به PDF، EPUB یا AZW3 تبدیل می شود)
حجم فایل: 55 مگابایت
قیمت کتاب (تومان) : 34,000
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توضیحاتی درمورد کتاب به خارجی
Content: Quantum catalysis : the modeling of catalytic
transition states / Michael B. Hall, Peter Margl, Gabor
Náray-Szabó, Vern L. Schramm, Donald G. Truhlar, Rutger A.
van Santen, Arieh Warshel, and Jerry L. Whitten --
Performance of density functional for transition states / D.R.
Salahub, S. Chrétien, A. Milet, and E.I. Proynov --
Transition state modeling of asymmetric epoxidation catalysts /
K.N. Houk, Jian Liu, and Thomas Strassner --
Transition states in catalysis and biochemistry / Margareta
R.A. Blomberg and Per E.M. Siegbahn --
Enzymes, abzymes, chemzymes-theozymes? / Claudia Müller,
Li-Hsing Wang, and Hendrik Zipse --
Solvent as catalyst : computational studies of organic
reactions in solution / Dongchul Lim, Corky Jenson, Matthew P.
Repasky, and William L. Jorgensen --
Molecular reaction modeling from ab-initio molecular dynamics /
Peter E. Blöchl, Hans Martin Senn, and Antonio Togni --
Transition states for proton transfer reactions in late
transition metal chemistry and catalysis : [sigma]-bond
metathesis pathways / A. Dedieu, F. Hutscka, and A. Milet
--
Reaction mechanisms of transition metal catalyzed processes /
Christian Boehme, Stefan Dapprich, Dirk Deubel, Ulrich Pidun,
Martin Stahl, Ralf Stegmann, and Gernot Frenking --
Catalysis of the hydrosilation and bis-silylation reactions /
Brett M. Bode, Farhang Raaii, and Mark S. Gordon --
Theoretical studies of inorganic and organometallic reaction
mechanisms 13 : methane, ethylene, and acetylene activation at
a cationic iridium center / Shuqiang Niu, Douglas L. Strout,
Snežana Zarić, Craig A. Bayse, and Michael B. Hall --
Transition states for oxidative addition to three-coordinate
Ir(I) : H-H, C-H, C-C, and C-F bond activation processes /
Karsten Krogh-Jespersen and Alan S. Goldman --
Molecular mechanics as a predictive tool in asymmetric
catalysis / Per-Ola Norrby --
Combined QM/MM and ab initio molecular dynamics modeling of
homogeneous catalysis / T.K. Woo, P.M. Margl, L. Deng, L.
Cavallo, and T. Ziegler --
Theoretical study of the mechanism and stereochemistry of
molybdenum alkylidene catalyzed ring-opening metathesis
polymerization / Yun-Dong Wu and Zhi-Hui Peng --
Theoretical studies of the N₂ cleavage by three-coordinate
group 6 complexes ML₃ / Djamaladdin G. Musaev, Qiang Cui, Mats
Svensson, and Keiji Morokuma --
Ethylene polymerization by zirconocene catalysis / P.K. Das,
D.W. Dockter, D.R. Fahey, D.E. Lauffer, G.D. Hawkins, J. Li, T.
Zhu, C.J. Cramer, Donald G. Truhlar, S. Dapprich, R.D.J.
Froese, M.C. Holthausen, Z. Liu, K. Mogi, S. Vyboishchikov,
D.G. Musaev, and K. Morokuma --
Modeling transition states for selective catalytic
hydrogenation paths on transition metal surfaces / Matthew
Neurock and Venkataraman Pallassana --
Dissociation of N₂, NO, and CO on transition metal surfaces /
M. Mavrikakis, L.B. Hansen, J.J. Mortensen, B. Hammer, and J.K.
Nørskov --
A theoretical study of the mechanism of the adsorptive
decomposition of nitrous oxide on copper / Peter Wolohan,
William J. Welsh, Robert Mark Friedman, and Jerry R. Ebner
--
Theoretical studies of ethyl to ethylene conversion on nickel
and platinum / J.L. Whitten and H. Yang --
Electrostatic stabilization of the transition-state by a solid
catalyst : dissociative chemisorption of NH₃ on the stepped
Si(111) surface / Krisztina Kádas and Gábor Náray-Szabó
--
Kinetic theory and transition state simulation of dynamics in
zeolites / Chandra Saravanan, Fabien Jousse, and Scott M.
Auerbach --
Alkylation and transalkylation reactions of aromatics / S.R.
Blaszkowski and R.A. van Santen --
Density functional study on the transition state of methane
activation over ion-exchanged ZSM-5 / Yusuke Ueda, Hirotaka
Tsuruya, Tomonori Kanougi, Yasunori Oumi, Momoji Kubo, Abhijit
Chatterjee, Kazuo Teraishi, Ewa Broclawik, and Akira Miyamoto
--
First principles study of the activation of methane on defects
of heteropolyanion structures : a simple way to model oxide
surfaces / J.-F. Paul and M. Fournier --
Determination of transition state structures using large scale
ab-initio techniques / E. Sandré, M.C. Payne, I. Stich, and
J.D. Gale --
Acidic catalysis by zeolites : ab initio modeling of transition
structures / Joachim Sauer, Marek Sierka, and Frank Haase
--
Molecular dynamics simulations of substrate dephosphorylation
by low molecular weight protein tyrosine phosphatase / Karin
Kolmodin, Tomas Hansson, Jonas Danielsson, and Johan Åqvist
--
Transition states in the reaction catalyzed by malate
dehydrogenase / Mark A. Cunningham and Paul A. Bash --
Modelling of transition states in condensed phase reactivity
studies / Neil A. Burton, Martin J. Harrison, Ian H. Hillier,
Nicholas R. Jones, Duangkamol Tantanak, and Mark A. Vincent
--
Transition states for N-acetylneuraminic acid glycosyltransfer
: catalysis via a transition state hydrogen bond / Benjamin A.
Horenstein --
Molecular dynamics and quantum chemical study of endonuclease V
catalytic mechanism / M. Krauss, N. Luo, R. Nirmala, and R.
Osman --
Charge transfer interactions in biology : a new view of the
protein-water interface / Gautham Nadig, Laura C. Van Zant,
Steve L. Dixon, and Kenneth M. Merz, Jr. --
Modeling the citrate synthase reaction : QM/MM and small model
calculations / Adrian J. Mulholland and W. Graham Richards
--
Isotope effects on the ATCase-catalyzed reaction / J. Pawlak,
M.H. O'Leary, and P. Paneth --
Enzymatic transition state structures constrained by
experimental kinetic isotope effects : experimental measurement
of transition state variability / Paul J. Berti and Vern L.
Schramm --
Energetics and dynamics of transition states of reactions in
enzymes and solutions / Arieh Warshel and Jörg Bentzien.
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