Publications from Theoretical Chemistry, KTH

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A first principles study on the geometric and electronic structures of the FeO/Pt(111) surface
W.-H. Zhang, Z.Y. Li, Y. Luo and J.-L. Yang
J. Phys. Chem. C, 113 (2009) 8302

Density functional study on the mechanism of CO oxidation with activated water on O/Au(111) surface
W.-H. Zhang, Z. Y. Li, Y. Luo and J.-L. Yang
Chin. Sci. Bulli. 54 (2009) 1973

Electronic structure of [121]tetramantane-6-thiol on gold and silver surfaces
W.-H. Zhang, B. Gao, J.-L. Yang, Z.Y. Wu, V. Carravetta and Y. Luo
J. Chem. Phys. 130 (2009) 054705

How Graphene Is Cut upon Oxidation?
Z.Y. Li, W.-H. Zhang, Y. Luo; J.-L. Yang, and J. G. Hou
J. Am. Chem. Soc. (Communication) 131 (2009) 6320

Oxidation States of Graphene: Insights from Computational Spectroscopy
W.-H. Zhang, V. Carravetta, Z.Y. Li, Y. Luo and J.-L. Yang
J. Chem. Phys. 131 (2009) 244505.

A first-principles study of NO adsorption and oxidation on Au(111) surface
W.-H. Zhang, Z.Y. Li, Y. Luo and J.-L. Yang
J. Chem. Phys. 129 (2008) 134708

Quantum molecular dynamics study of water on TiO2(110) surface
W.-H. Zhang, J.-L. Yang, Y. Luo, S. Monti and V. Carravetta
J. Chem. Phys. 129, 064703 (2008)

Effects due to interadsorbate interactions on the dipeptide/TiO2 surface binding mechanism investigated by molecular dynamics simulations
S. Monti, V. Carravetta, W.-H. Zhang and J.-L. Yang
J. Phys. Chem. C 111 (2007) 7765.

Photoinduced Formation of N2 Molecules in Ammonium Compounds
E. F. Aziz, J. Grasjoe, J. Forsberg, E. Andersson, J. Soederstroem, L. Duda, W.-H. Zhang, J.-L. Yang, S. Eisebitt, C. Bergstroem, Y. Luo, J. Nordgren, W. Eberhardt and J.-E. Rubensson
J. Phys. Chem. A, 111 (2007) 9662

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