Publications in Project B01
[HUS19]
S. Heiden, D. Usvyat, P. Saalfrank
Theoretical Surface Science Beyond Gradient-Corrected Density Functional Theory: Water at α-Al2O3(0001) as a Case Study
J. Phys. Chem. C 2019, 123, 6675-6684.
[HWC18]
S. Heiden, J. Wirth, R. K. Campen, P. Saalfrank
Water Molecular Beam Scattering at α-Al2O3(0001): An Ab Initio Molecular Dynamics Study
J. Phys. Chem. C 2018, 122, 15494-15504.
[HYK18]
S. Heiden, Y. Yue, H. Kirsch, J. Wirth, P. Saalfrank, R. K. Campen
Water Dissociative Adsorption on α-Al2O3(112̅0) Is Controlled by Surface Site Undercoordination, Density, and Topology
J. Phys. Chem. C 2018, 122, 15494-15504.
[MNW18]
G. Melani, Y. Nagata, J. Wirth, P. Saalfrank
Vibrational spectroscopy of hydroxylated α-Al2O3(0001) surfaces with and without water: An ab initio molecular dynamics study
J. Chem. Phys. 2018, 149, 014707.
[WSS16]
J. Wirth, J. Schacht, P. Saalfrank, B. Paulus
Fluorination of the Hydroxylated α-Al2O3 (0001) and Its Implications for Water Adsorption: A Theoretical Study
J. Phys. Chem. C 2016, 120, 9713-9718.
[WKW16]
J. Wirth, H. Kirsch, S. Wlosczyk, Y. Tong, P. Saalfrank, R. K. Campen
Characterization of water dissociation on α-Al2O3 (1"-1"02): theory and experiment
Phys. Chem. Chem. Phys. 2016, 18, 14822-14832.
[TWK15]
Y. Tong, J. Wirth, H. Kirsch, M. Wolf, P. Saalfrank, R. K. Campen
Optically probing Al—O and O—H vibrations to characterize water adsorption and surface reconstruction on alpha-alumina: An experimental and theoretical study
J. Chem. Phys. 2015, 142, 54704.
[KWT14]
H. Kirsch, J. Wirth, Y. Tong, M. Wolf, P. Saalfrank, R. K. Campen
Experimental Characterization of Unimolecular Water Dissociative Adsorption on alpha‑Alumina