Revue de l Institut Francais du Petrole

Revue de l Institut Francais du Petrole, Vol.51, No.1 Entire volume, number list

ISSN: 0020-2274 (Print)

In this Issue (19 articles)

6 - 8	Untitled Toulhoat H
13 - 18	Opening address Decroocq D
19 - 35	From atoms to large chemical systems with computational chemistry - Synthesis on theoretical methods and computational techniques Clementi E, Corongiu G
39 - 42	Theoretical catalysis VanSanten RA
43 - 47	Support effect in V2O5/TiO2 partial oxidation catalysts Sayle DC, George AR, Catlow CRA, Perrin MA, Nortier P
49 - 55	Accurate prediction of acidities at the DFT level: Application to solid superacid catalysts Clemendot S, Toulhoat H
59 - 72	Molecular simulation of fluid phase equilibria and adsorption Gubbins KE
73 - 79	Molecular simulations of adsorption: From argon to long chain paraffins Smit B
81 - 94	Applications of molecular modeling in the study of small molecules (N-2, O-2, rare gas) interactions with complex molecular systems like zeolites and macrocycles Mellot C, Lignieres J, Pullumbi P, Guilard R
97 - 104	Molecular levels simulations of transport properties in molecular fluids and fluid mixtures Simon JM, Fuchs A, Rousseau B
105 - 115	Computer simulation of the structure, energetics and diffusion properties of para-xylene in zeolite Na-Y Schrimpf G, Tavitian B, Espinat D
117 - 121	Modeling of UV oligomers properties Pezron E, Magny B
125 - 129	Empirical calculations of C-13 NMR chemical shifts in polymers by multilinear regression and molecular modeling DaSilvaPinto PS, Eustache RP, Audenaert M, Bernassau JM
131 - 137	Predicting and understanding the elastic properties of polymers using atomistic simulation Zehnder MM, Gusev AA, Suter UW
141 - 150	Old and new phases in complex liquids Frenkel D
151 - 159	Semi-quantitative study of chelating agents suitable for removal of scale Bakken V, Schoffel K
161 - 170	Asphaltene molecular modeling of BOSCAN crude oil Kowalewski I, Vandenbroucke M, Taylor MJ, Faulon JL, Behar F, Huc AY
171 - 181	Copper corrosion mechanisms of organopolysulfides Chaka AM, Harris J, Li XP
185 - 188	Present and future role of molecular modeling techniques in industrial research and development Toulhoat H