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K. Hamaroui, S. Cristol, J.-F. Paul (France)
Selective oxidation catalyst: Determination of the active site and reaction mechanism A. Sümer, A. E. Aksoylu (Turkey)
Effects of surface concentration on the rate of CO oxidation reaction: An Ab-initio all electron relativistic calculation M. Cavalleri, K. Hermann (Germany)
X-ray Absorption Spectroscopy of Silica-Supported Vanadia: Theory meets experiments R. Tokarz-Sobieraj, R. Grybos, M. Witko (Poland, Austria)
Electronic properties of the active sites at the (011)MoO2 surface. Periodic and cluster DFT quantum chemical studies P. D. Mitev, K. Hermansson (Sweden)
The OH frequency upshift and downshift in Mg(OH)2 brucite D. O. Scanlon, A. Walsh, B. J, Morgan, G. W. Watson (Ireland)
Surface sensitivity of hydrogen abstraction from methane on the low index surfaces of Li-doped MgO: A DFT +U study C. Dupont, Y. Jugnet, F.Delbecq, D. Loffreda (France)
Theoretical evidence of Pt3Sn(111) efficiency for fuel cells M. Kubo, A. Suzuki, M. Koyama, H. Tsuboi, A. Endou, N. Hatakeyama, H. Takaba, A. Miyamoto (Japan)
SCF-Tight-Binding Quantum Chemical Molecular Dynamics Simulations on Electrode Reaction Dynamics in Polymer Electrolyte Fuel Cell S. Matera, H. Meskine, M. Scheffler, H. Metiu, K. Reuter (Germany, USA)
Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations A. Pulido, P. Nachtigall (Czech Republic)
Decomposition Mechanism of NO on Cu-zeolites via cyclic O-down adduct E. A. Pidko, E. J.M. Hensen, R. A. van Santen (Netherlands)
Non-localized charge compensation in high-silica zeolites T. Kerber, M. Sierka, J. Sauer (Germany)
Long-range dispersion correction for density functional methods applied to extended systems S. Sklenak (Czech Republic)
Aluminum Siting in Silicon-Rich Zeolite Frameworks: A Combined Experimental (27Al 3Q MAS NMR) and Theoretical (DFT/MM) Approach I. Busygin, A. Taskinen, V. Nieminen, R. Leino, D. Yu. Murzin (Finland)
Chiral induction in the hydrogenation of α-hydroxyketones over Pt catalyst I. V. Yudanov, M. Metzner, A. Genest, K. M. Neyman, N. Rösch (Russia, Germany, Spain)
How C-O Bond Breaks during Methanol Decomposition on Palladium Nanocrystallites M. T. de M. Cruz, J. W. de M. Carneiro (Brazil)
The Effect of γ-Al2O3 on the Formaldehyde Adsorption over Small Palladium Clusters T. Dudev, T.-Y. Yang, C. Lim (Taiwan)
Mononuclear versus Binuclear Metal-Binding Sites in Metalloenzymes: Metal-Binding Affinity and Selectivity from PDB Survey and DFT/CDM Calculations V. P. Ananikov, D. G. Musaev, K. Morokuma (Russia, USA)
Detailed theoretical study of the mechanism of C-C bond formation on transition metal complexes: critical changes in structure and reactivity X. Solans-Monfort, E. Clot, C. Copéret, O. Eisenstein (Spain, France)
Olefin metathesis mechanistic considerations for the development new efficient catalysts
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