Transition State Modeling for Catalysis

Description

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.