A. Haras

Electronic structure of vanadium dioxide: Ab initio density functional theory studies of periodic and local systems

M. Witko, A. Chakrabarti, K. Hermann, 2001 .

DFT mechanistic studies on the epoxidation of cyclohexene by non-heme tetraaza manganese complexes

T. Ziegler, A. Haras, 2009 .

Electronic properties of the VO_2(011) surface: density functional cluster calculations

D. Salahub, M. Witko, R. Tokarz, 2001 .

Computational Insight into Catalytic Control of Poly(ethylene−methyl acrylate) Topology

B. Rieger, T. Ziegler, A. Michalak, 2006 .

Theoretical analysis of factors controlling the nonalternating CO/C(2)H(4) copolymerization.

B. Rieger, T. Ziegler, A. Michalak, 2005, Journal of the American Chemical Society.

Comparative Study on Catalytic Systems for the Alternating and Nonalternating CO/Ethene Copolymerization

B. Rieger, T. Ziegler, A. Michalak, 2006 .

Changes of local electronic structure of perfect (VO)2P2O7(100) surface in response to oxygen vacancy formation: effect of electron trapping

D. Salahub, M. Witko, H. A. Duarte, 2002 .

Chemical nature of point defects at the (VO)

D. Salahub, M. Witko, H. A. Duarte, 2003 .