http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
developed from a symposium sponsored by the Division of Computers in Chemistry at the 215th National Meeting of the American Chemical Society, Dallas, Texas, March 29-April 2, 1998
1 online resource (xv, 521 pages) : illustrations (some color)
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.
Donald G. Truhlar, editor, Keiji Morokuma, editor.
Title from PDF title page (ACS publications, viewed August 24, 2009).
Master and use copy. Digital master created according to Benchmark for Faithful Digital Reproductions of Monographs and Serials, Version 1. Digital Library Federation, December 2002. http://purl.oclc.org/DLF/benchrepro0212 MiAaHDL
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Includes bibliographical references and index.
Washington, D.C. : American Chemical Society, ©1999