| | Poster session 1 |
| P1-01 | E. M. Fernández, P. G. Moses, A. Toftelund, H. A. Hansen, J. I. Martínez, F. Abild-Pedersen, J. Kleis, B. Hinnemann, J. Rossmeisl, T. Bligaard, J. K. Nørskov (Denmark)
Scaling Relations for Adsorption Energies on Transition Metal Oxide, Sulfide and Nitride surfaces |
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| P1-02 | X. Shi, K. Hermann (China, Germany)
Theoretical Cluster Studies on the Catalytic Sulfidation of MoO3 and Oxidation of MoS2 Surfaces |
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| P1-03 | E. Proynov, J. Kong (USA)
Compact analytical representation of the uniform electron gas energy |
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| P1-04 | J. Handzlik (Poland)
Performance of various density functionals in thermochemistry of molybdenum compounds. An application for molybdena-silica system |
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| P1-05 | M. Rieger, J. Rogal, K. Reuter (Germany)
Effect of surface nanostructure on temperature programmed reaction spectroscopy |
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| P1-06 | B. J. Morgan, D. O. Scanlon, G. W. Watson (Ireland)
Use of DFT+U in Modelling Defect States at Metal Oxide Surfaces: Oxygen Vacancies on CeO2 and TiO2, and Li-doping of MgO. |
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| P1-07 | J. Kullgren, C. Castleton, C Müller, K. Hermansson (Sweden, Great Britain)
Density functional theory investigation of non-stoichiometric CeO2 and Ce2O3 |
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| P1-08 | M. Nolan, H. Metiu (Ireland, USA)
Tuning Oxidative Power of Rare Earth Oxides by Cation Doping |
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| P1-09 | N. M. Galea, G. W. Watson (Ireland)
Using the Embedded Cluster QM/MM Approach to Model CeO2 Surfaces |
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| P1-10 | E. K. Shidlovskaya (Latvia)
Embedded Molecular Cluster Model for Theoretical Study of Heterogeneous Catalysis Processes |
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| P1-11 | C. Müller, B. Herschend, K. Hermansson, B. Paulus (Sweden, Germany)
First principles calculations for CO and N2O adsorption on ceria using the method of increments |
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| P1-12 | S. M. Hashemianzadeh, A. Saadatinasab, S. Faraji (Iran)
Theoretical study of the catalytic performance in the oxidative coupling of methane on the MgO and Li-doped MgO surfaces |
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| P1-13 | J. B. Mensah, U. A. Kuévi, Y. G. S. Atohoun (Bénin)
The theoretical study of the reactivity of the oxirene and the oxirane |
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| P1-14 | D. Raymand, A. C. T. van Duin, D. Spångberg, K. Hermansson (Sweden, USA)
Modeling the interaction between water and ZnO using reactive force fields |
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| P1-15 | P. Hejduk, M. Witko (Poland)
Water adsorption and dissociation at low-indices (010), (001) and (100) V2O5 surfaces. Cluster DFT studies. |
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| P1-16 | M. Gruber, K. Hermann (Germany)
Adsorption and Dehydrogenation of NHx at the Clean V2O5(010) Surface and Near Oxygen Vacancies: DFT cluster studies |
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| P1-17 | F. Delbecq, F. Vigné, A. Valcarcel, J. Haubrich, D. Loffreda, P. Sautet (France)
Hydrogenation of Butadiene on Pt, Pd and Pt-Sn: Origin of the Selectivity from DFT Calculations |
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| P1-18 | G. Pacchioni, S. Sicolo, C. Di Valentin, M. Chiesa, E. Giamello (Italy)
A route towards the generation of thermally stable Au cluster anions supported on the MgO surface |
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| P1-19 | G. P. Petrova, G. N. Vayssiov, N. Rösch (Bulgaria, Germany) |
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| P1-20 | P. St. Petkov, G. N. Vayssiov, N. Rösch (Bulgaria, Germany) |
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| P1-21 | C. Özen, S. Bayat, F. A. Konuklar, N. Tüzün (Turkey)
Mechanism of A Copper(I) Catalyzed Cycloaddition Reaction |
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| | Poster session 2
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| P2-01 | J. Jelic, R. Meyer (USA)
Density Functional Theory Study of Pt and Pd-based Pseudomorphic Monolayer Alloy Catalysts for NOx Storage Reduction Applications |
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| P2-02 | P. G. Belelli, G. R. Garda, M. M. Branda, R. M. Ferullo, N. J. Castellani (Argentina)
Chemisorption of isocyanate (-NCO) on Pd (100) at different coverages |
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| P2-03 | P. W. van Grootel, E. J. M. Hensen, R. A. van Santen (Netherlands)
Water activation over Rh(111) and Rh(311) surfaces |
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| P2-04 | T. Davran-Candan, M. E. Günay, R. Yıldırım (Turkey)
Study of CO adsorption over gold nanoparticles using DFT and artificial neural networks |
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| P2-05 | L. P. Oleksenko, G. A. Arinarkhova, L. V. Lutsenko (Ukraine)
Redox Properties Of Metal-Containing Zeolite Systems And Their Activity In CO Oxidation |
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| P2-06 | I. D. Gridnev (Japan)
Asymmetric Hydrogenation Catalyzed by a Rhodium Complex of (R)-(tert-Butylmethylphosphino)(di-tert-butylphosphino)methane: Mechanistic Study |
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| P2-07 | M. Szaleniec, R. Tokarz-Sobieraj, M. Witko (Poland)
Porphyrin-based Catalysts – Quantum Chemical Study. |
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| P2-08 | D. Loffreda, S. Laref, F. Delbecq, F. Vigné, P. Sautet (France)
Generalized Brönsted-Evans-Polanyi Relationship in Heterogeneous Catalysis: Hydrogenation of Unsaturated Aldehydes on Pt from DFT calculations |
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| P2-09 | S. Laref, D. Loffreda, M.-L. Bocquet, F. Zaera (France, USA)
Orientation of quinoline anchor on the Pt(111) surface unraveled by a theoretical and experimental RAIRS study |
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| P2-10 | S.Zareva, Ts. Kolev, St. Kotov, B. Koleva (Bulgaria)
Novel MoO42- complex of thiosquarate with potential application in catalysis – theoretical and experimental research |
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| P2-11 | S. M. Bakalova, A. G. Santos (Bulgaria, Portugal)
Stereoselectivity of Lewis Acid Catalyzed Diels – Alder Additions of a Chiral Dienophile to Cyclopentadiene. Computational Insights. |
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| P2-12 | N. Talebian, M. R. Nilforoushan (Iran)
Green Photochemistry: Photodegradation of a Textile Azo Dye, X6G, Using Indium Tin Oxide nanocrystalline thin films |
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| P2-13 | S. M. Hashemianzadeh, S. Ghaphari (Iran)
Kinetic and Mechanistic Study of the Homogenous Reactions of Ozone with Fe and Mn Ions by Ab-initio Calculations |
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| P2-14 | C. Özen, N. Tüzün, F. A. Konuklar (Turkey)
Reaction Mechanism of the 1,3-Dioxepine with Dimethyl Diazomalonate via Copper-Carbene Species |
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| P2-15 | M. T. Baei (Iran)
Chemisorption of Oxygen Molecule on Vanadium-Surface Nanocluster by Quantum Mechanics Studies |
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| P2-16 | A. Al-Ajlouni, J. Zhao, D. Veljanovski, A. C. Miralles, E. Herdtweck, F. E. Kühn, P. J. Costa, M. J. Calhorda (Jordan, Singapore, Germany, Lisboa)
Kinetic and DFT Studies on the Oxidation of the Methyl Derivative of h5-Cyclopentadienyl Carbonyl Molybdenum and the use of its Oxidation Products as Olefin Epoxidation Catalysts |
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| P2-17 | A. N. M. Carauta, P. R. Seidl, J. W. de M. Carneiro (Brazil)
Study of interaction of the 8-hydroxiquinoline on metallic clusters by DFT: a model for catalysts of asphaltene containing heteroatoms. |
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| P2-18 | M. Rangelov, G. N. Vayssiov, D. D. Petkov (Bulgaria) |
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| P2-19 | Y.-H. Wang, L. Li, X.-S. Chen (China)
Theoretical Studies on the Iodine-catalyzed Nucleophilic Addition of Acetone with Five-membered Heterocycles via halogen bond |
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| P2-20 | S. R. Stoyanov, S. Gusarov, A. Kovalenko (Canada)
Multiscale modeling of bitumen upgrading |
