WG1 Publications Archive

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Electronic and optical properties of reduced graphene oxide

M. Lundie, Z. Sljivancanin and S. Tomic, J. Mat. Chem. C 3, 7632 (2015).

Improved Tight-Binding Charge Transfer Model and Calculations of Energetics of a Step on the Rutile TiO2(110) Surface

E. Maras, N. Salles, R. Tétot, T. Ala-Nissila, and H. Jónsson, J. Phys. Chem. C 119, 10391 (2015).

Al- and Ga-Doped TiO2, ZrO2, and HfO2: The Nature of O 2p Trapped Holes from a Combined Electron Paramagnetic Resonance (EPR) and Density Functional Theory (DFT) Study

C. Gionco, S. Livraghi, S. Maurelli, E. Giamello, S. Tosoni, C. Di Valentin, and G. Pacchioni, Chem. Mater. 27, 3936 (2015).

Stoichiometry engineering of ternary oxide ultrathin films: BaxTi2O3 on Au(111)

C. Wu, M. R. Castell, J. Goniakowski, and C. Noguera, Phys. Rev. B 91, 155424 (2015).

The non-innocent role of cerium oxide in heterogeneous catalysis: A theoretical perspective

M. V. Ganduglia-Pirovano, Catal. Today 253, 20 (2015).

Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked against GW band structure calculations and experiments

M. Gerosa, C. E. Bottani, L. Caramella, G. Onida, C. Di Valentin, and G. Pacchioni, Phys. Rev. B 91, 155201 (2015).

Formation of Water Chains on CaO(001): What Drives the 1D Growth?

X. Zhao, X. Shao, Y. Fujimori, S. Bhattacharya, L. M. Ghiringhelli, H.-J. Freund, M. Sterrer, N. Nilius, and S. V. Levchenko, J. Phys. Chem. Lett. 6, 1204 (2015).

Growth and Surface Properties of Cuprous Oxide Films on Au(111)

H. Sträter, H. Fedderwitz, B. Gross, N. Nilius, J. Phys. Chem. C 119, 5975 (2015).

Interface Controlled Oxidation States in Layered Cobalt Oxide Nanoislands on Gold

A.S. Walton, J. Fester, M. Bajdich, M.A. Arman, J. Osiecki, J. Knudsen, A. Vojvodic, J. V. Lauritsen, ACS Nano 9, 2445 (2015).

Numerical Simulations of Defective Structures: The Nature of Oxygen Vacancy in Non-reducible (MgO, SiO2, ZrO2) and Reducible (TiO2, NiO, WO3) Oxides

G. Pacchioni in “Defects at Oxide Surfaces” Springer Series in Surface Sciences, Ed. J. Jupille, G. Thornton, Springer International Publishing, 58, 1 (2015).