Humboldt-Universität zu Berlin - Mathematisch-Naturwissenschaftliche Fakultät - SFB 1109

Publications in Project B01



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.


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.


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.


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.


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.


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.


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 -alumina: An experimental and theoretical study

J. Chem. Phys. 2015, 142, 54704.


H. Kirsch, J. Wirth, Y. Tong, M. Wolf, P. Saalfrank, R. K. Campen

Experimental Characterization of Unimolecular Water Dissociative Adsorption on alpha‑Alumina

J. Phys. Chem. C 2014, 118 (25), 13623-13630.