KN-01

H. Metiu (USA)
Catalysis by Single Atoms: Water Gas Shift and Ethylene Hydrogenation

KN-02 

P. Sautet (France)
Does the catalyst’s active site control the chemical reaction, or does the reaction control the active site?
A catalytic causality dilemma

KN-03 

P. Raybaud, M. Digne, C. Arrouvel, D. Costa, C.H. Hu, P. Sautet, H. Toulhoat (France)
First principles surface thermodynamics of industrial supported catalysts in working conditions

KN-04 

K. Neyman (Spain)
Towards realistic models of catalysts: Density functional studies of nanoscale materials

KN-05 

G. Pacchioni (Italy)
Ultra-thin oxide films on metals: New materials with unprecedented properties

KN-06 

N. Rösch (Germany)
Hydrogen Activation by Transition Metal Species in Zeolites:
A Density Functional Study

KN-07 

B. Hammer (Denmark)
Oxygen chemisorption on reduced rutile TiO₂(110)

KN-08 

I. A. Abrikosov (Sweden)
Phase stability and structural characterization of surface and thin film alloys

KN-09 

K. Hermann (Germany)
Excitations and reaction at metal and oxide surfaces: ab initio cluster simulations can help to interpret experimental results

KN-10 

B. Galabov (Bulgaria)
The Atomic Electrostatic Potential as Local Reactivity Index

KN-11 

C. J. A. Mota, N. Rosenbach Jr, A. P. Santos, M. Franco (Brazil)
Formation and stabilization of carbocations inside the zeolite pores

IT-01

R. Meyer, K. Mudiyanselage, M. Trenary (USA)
Density functional theory studies of amine chemistry on Pt(111)

IT-02 

Tzonka Mineva (France)
DFT studies of adsorbate complexes resulting from cycloaditions of unsaturated hydrocarbons on Si(001)-(2x1) surface

IT-03 

A. Corma, M. Boronat, S. González, F. Illas (Spain)
Chemoselective hydrogenation of substituted nitroaromatics with gold nanoparticles on TiO₂: A cooperative effect between gold and the support

IT-04 

M. Szaleniec, T. Borowski, M. Witko, J. Heider (Poland, Germany)
Reaction mechanism of ethylbenzene dehydrogenase - where experiment meets theory

IT-05 

Angelos Michaelides (UK)
Electronic structure simulations of water solid interfaces