from first principles PP-I-1

ORAL PRESENTATIONS ............................................................................................................................ 27Section I. Catalysis: from first principlesOP-I-1 Stakheev A.Yu., Batkin A.M., Beck I.E., Teleguina N.S., Bragina G.O.,Zaikovsky V.I., Larichev Yu.V., Bukhtiyarov V.I.Particle Size Effect in CH 4 Oxidation over Noble Metals: Comparisonof Pt and Pd Catalysts ..................................................................................................................................... 29OP-I-2 Başaran D., Chiu C., Genest A., Rösch N.Computational Insights into Aqueous Phase Processes for Biomass Reforming....................................... 30OP-I-3 Nasluzov V.A., Laletina S.S., Shor A.M., Shor. E.A., Rösch N.Activation of Oxygen on Microclusters of Silver Anchored on SiO 2 andAl 2 O 3 Surfaces. Embedded Cluster Scalar-Relativistic and PeriodicPseudopotential Density Functional Calculations ........................................................................................ 31OP-I-4 Pichugina D.A., Mukhamedzianova D.F., Beletskaya A.V., Ratmanova N.K.,Snyga J.G., Nikolaev S.A., Askerka M.S., Lanin S.N., Shestakov A.F., Kuz’menko N.E.Theoretical Insight on Catalytic Activity of Bimetallic Gold Catalysts ...................................................... 32OP-I-5 Andrikopoulos P.C., Michel C., Chouzier S., Sautet P.Oxidation of Alkanes: in Silico Catalyst Design ........................................................................................... 33OP-I-6 Gurevich S.A., Kozhevin V.M., Yavsin D.A., Rostovshchikova T.N., Lokteva E.S.Self-Induced Electric Fields in the System of Supported Metal Nanoparticles:The Impact on Heterogeneous Catalysis ....................................................................................................... 34OP-I-7 Startsev A.N., Kruglyakova O.V., Chesalov Yu.A., Ruzankin S.F.,Kravtsov E.A., Larina T.V., Paukshtis E.A.Low Temperature Decomposition of Hydrogen Sulfide into Hydrogenand Diatomic Gaseous Sulfur ......................................................................................................................... 35Section II. Mechanisms of homogeneous catalysisOP-II-1 Masui Y., Haga S., Onaka M.Direct Synthesis of Dimethyl Carbonate from CO 2 and MeOH Catalyzed by Sn(Ot-Bu) 4with Acid-Base Additives, and its Reaction Mechanism .............................................................................. 36OP-II-2 Talsi E.P., Bryliakov K.P.Living Olefin Polymerization with Post-Titanocene Catalysts Containingo-Fluoroaryl Substituents: Role of Noncovalent Interactions ..................................................................... 37OP-II-3 Aubry J.M., Nardello-Rataj V.Mechanism for the Reduction of Dioxygen by Diethylhydroxylamine (DEHA)Organocatalyzed by Natural Polyphenols ..................................................................................................... 38OP-II-4 Belkova N.V., Kozinets E.M., Filippov O.A., Fekete M., Duckett S.B.,Manoury E., Poli R., Shubina E.S.Diphenylphosphinoferrocenyl Thioether Diene Rh(I) and Ir(I) Catalyzed KetoneHydrogenation: Turning Precatalysts into Active Species .......................................................................... 39OP-II-5 Flid V.R., Evstigneeva E.M., Shamsiev R.S.Mechanisms of Catalytic Reactions of Norbornadiene ................................................................................ 40OP-II-6 Tkach V.S., Suslov D.S., Gubaidulina O.V., Bykov M.V.Mechanism of the Dimerization of Propene in the Presence of theZiegler-Natta Catalyst Baseв on Nickel and Aluminum Alkyl Halides ...................................................... 41339