Catalysis Today

Catalysis Today, Vol.50, No.3-4 Entire volume, number list

ISSN: 0920-5861 (Print)

In this Issue (21 articles)

445 - 450	Preface: Advances and applications of quantum chemistry and molecular simulation to heterogeneous catalysis Neurock M, van Santen RA
451 - 477	Heterogeneous catalysis: looking forward with molecular simulation Andzelm JW, Alvarado-Swaisgood AE, Axe FU, Doyle MW, Fitzgerald G, Freeman CM, Gorman AM, Hill JR, Kolmel CM, Levine SM, Saxe PW, Stark K, Subramanian L, van Daelen MA, Wimmer E, Newsam JM
479 - 500	Towards more realistic computational modeling of homogenous catalysis by density functional theory: combined QM/MM and ab initio molecular dynamics Woo TK, Margl PM, Deng L, Cavallo L, Ziegler T
501 - 509	First-principles molecular dynamics study of small molecules in zeolites Schwarz K, Nusterer E, Blochl PE
511 - 515	Theory, spectroscopy and kinetics of zeolite catalysed reactions van Santen RA
517 - 523	Theoretical studies of pentene cracking on zeolites: C-C beta-scission processes Hay PJ, Redondo A, Guo YJ
525 - 532	Methanol in microporous materials from first principles Gale JD, Shah R, Payne MC, Stich I, Terakura K
533 - 540	Surface reactivity of MgO oxygen vacancies Pacchioni G, Ferrari AM
541 - 551	Hartree-Fock periodic study of the chemisorption of small molecules on TiO2 and MgO surfaces Ahdjoudj J, Markovits A, Minot C
553 - 565	Adsorption and reactions at the (0 1 0) V2O5 surface: cluster model studies Witko M, Hermann K, Tokarz R
567 - 577	Density functional studies of the electronic structure and adsorption at molybdenum oxide surfaces Hermann K, Witko M, Michalak A
579 - 588	On the mechanism and energetics of Boudouard reaction at FeO(1 0 0) surface: 2CO -> C+CO2 Cheng HS, Reiser DB, Dean S
589 - 601	Towards understanding the mechanism for the selective hydrogenation of maleic anhydride to tetrahydrofuran over palladium Pallassana V, Neurock M, Coulston G
603 - 612	Theoretical studies of surface reactions on metals. I. Ethyl to ethylene conversion on Ni(1 0 0). II. Photodissociation of methane on platinum Whitten JL, Yang H
613 - 620	Ab initio cluster model comparative study of atomic oxygen and sulfur chemisorption on Pt(1 1 1) surface: relevance to heterogeneous catalysis Illas F, Clotet A, Ricart JM
621 - 627	The adsorption of methyl on Rh-10 clusters: selective C-H bond weakening Chen M, Friend CM, van Santen RA
629 - 636	Transition metals to sulfur binding energies relationship to catalytic activities in HDS: back to Sabatier with first principle calculations Toulhoat H, Raybaud P, Kasztelan S, Kresse G, Hafner J
637 - 650	Diffusion and reaction in ZSM-5 and composite catalysts for the methanol-to-olefins process Keil FJ, Hinderer J, Garayhi AR
651 - 660	Application of integrated computational chemistry system to the design of inorganic membranes Takaba H, Mizukami K, Oumi Y, Kubo M, Chatterjee A, Fahmi A, Miyamoto A
661 - 668	Predicting locations of non-framework species in zeolite materials Guliants VV, Mullhaupt JT, Newsam JM, Gorman AM, Freeman CM
669 - 675	Insights into homogeneous catalysis from first-principles theory: density functional studies of inorganic cobalt complexes Doren DJ, Konecny R, Theopold KH