Catalysis Today

Catalysis Today, Vol.105, No.1 Entire volume, number list

ISSN: 0920-5861 (Print)

In this Issue (17 articles)

1 - 1	Preface to special issue of catalysis today on modeling catalysis Sholl DS
2 - 16	Theoretical aspects of heterogeneous catalysis: Applications of density functional methods Neyman KM, Illas F
17 - 35	Surface processes and phase transitions from ab initio atomistic thermodynamics and statistical mechanics Stampfl C
36 - 43	Adsorption and dissociation of H-2 and H2S on MoS2 and NiMoS catalysts Sun MY, Nelson AE, Adjaye J
44 - 65	First principles calculations of the adsorption and diffusion of hydrogen on Fe(100) surface and in the bulk Sorescu DC
66 - 73	Trends in the chemical properties of early transition metal carbide surfaces: A density functional study Kitchin JR, Norskov JK, Barteau MA, Chen JGG
74 - 77	Structure and binding site of acetate on Pd(111) determined using density functional theory and low energy electron diffraction James J, Saldin DK, Zheng T, Tysoe WT, Sholl DS
78 - 84	Nucleation and growth of 1B metal clusters on rutile TiO2(110): Atomic level understanding from first principles studies Pillay D, Wang Y, Hwang GS
85 - 92	A density functional theory study of the adsorption of acetone to the (111) surface of Pt: Implications for hydrogenation catalysis Jeffery EL, Mann RK, Hutchings GJ, Taylor SH, Willock DJ
93 - 105	Application of transition path sampling methods in catalysis: A new mechanism for C-C bond formation in the methanol coupling reaction in chabazite Lo CS, Radhakrishnan R, Trout BL
106 - 121	The roles of gallium hydride and Bronsted acidity in light alkane dehydrogenation mechanisms using Ga-exchanged HZSM-5 catalysts: A DFT pathway analysis Joshi YV, Thomson KT
122 - 133	DFT calculations of EPR parameters of transition metal complexes: Implications for catalysis Saladino AC, Larsen SC
134 - 143	The relationship between adsorption and solid acidity of heteropolyacids Janik MJ, Davis RJ, Neurock M
144 - 151	Oligomer desorption during heterogeneous catalytic synthesis of polymers Gellman AJ
152 - 161	Structural characterization of Pt nanoclusters deposited on graphite: Effects of substrate and surrounding medium Gu ZH, Balbuena PB
162 - 172	Is the water-gas shift reaction on Pt simple? Computer-aided microkinetic model reduction, lumped rate expression, and rate-determining step Mhadeshwar AB, Vlachos DG
173 - 179	The effectiveness factor for zeolite catalysed reactions Baur R, Krishna R