from first principles PP-I-1

ContentPLENARY LECTURES ................................................................................................................................ 5PL-1 Bell A.T.Elucidating the Mechanism of Heterogeneously Catalyzed Reactionsthrough Combined Experimental and Theoretical Studies ......................................................................... 7PL-2 Parmon V.N.Thermodynamics of Operating Catalyst: Some Approaches and Findings ............................................... 8PL-3 Que L.,Jr.Bio-Inspired Hydrocarbon Oxidations by Nonheme Iron Catalysts .......................................................... 9PL-4 Fokin V.V.Catalysis & Complexity: From Mechanism to Function ............................................................................. 10PL-5 Kondratenko E.V.From Mechanistic and Kinetic Understanding of HeterogeneouslyCatalyzed Reactions to Tuning Catalysts Performance ............................................................................... 11KEYNOTE LECTURES ............................................................................................................................... 13KL-1 Van Santen R.A., Ghouri M.M.The Mechanism of the Fischer-Tropsch Reaction ........................................................................................ 15KL-2 Neyman K.M.Catalysis from First Principles:Is it Crucial to Account for the Effects of Nanostructuring? ...................................................................... 17KL-3 Konya T., Kobayashi D., Murayama T., Ueda W.Catalytic Oxidation Mechanism Based on the High-DimensionalStructure of Mo 3 VO x ....................................................................................................................................... 18KL-4 Murzin D.Yu.Mechanistic Aspects of Hydrogenation and Oxidation of Sugars ............................................................... 19KL-5 Rupprechter G.The “True” Explanation is Typically rather Simple .................................................................................... 20KL-6 Özensoy E.Understanding Thermal and Photocatalytic Chemical Routes for NO x Storageat the Molecular Level: From Advanced Realistic Catalysts to Planar Model Catalysts ......................... 21KL-7 Ananikov V.P.Transition-Metal-Catalyzed Carbon-Carbon and Carbon-HeteroatomBonds Formation in Organic Synthesis ......................................................................................................... 23KL-8 Costas M., Lloret-Fillol J., Prat I., Codolà Z., Gómez L., García-Bosch I.,Company A., Cussó O., Canta M., Ribas X., Font D.Selective Oxidation Catalysis with Non Porphyrinic Fe and Mn Complexes that SupportHigh Oxidation States ..................................................................................................................................... 25KL-9 Bryliakov K.P., Lyakin O.Y., Ottenbacher R.V., Talsi E.P.Active Species of Nonheme Iron- and Manganese-Catalyzed Oxidation ................................................... 26338