UniSysCat Publications

  • On the Borate-Catalyzed Electrochemical Reduction of Phosphine Oxide: A Computational Study, R. Edler von Zander, P. Saalfrank, The Journal of Physical Chemistry A 2020, 124, 10239–10245, 10.1021/acs.jpca.0c07805
  • Surface Hopping Dynamics for Azobenzene Photoisomerization: Effects of Packing Density on Surfaces, Fluorination, and Excitation Wavelength, C. Rietze, E. Titov, G. Granucci, P. Saalfrank, The Journal of Physical Chemistry C 2020, 10.1021/acs.jpcc.0c08052
  • Two-Dimensional Nonlinear Optical Switching Materials: Molecular Engineering toward High Nonlinear Optical Contrasts, M. Hänsel, C. Barta, C. Rietze, M. Utecht, K. Rück-Braun, P. Saalfrank, P. Tegeder, The Journal of Physical Chemistry C 2018, 122, 25555–25564, 10.1021/acs.jpcc.8b08212
  • Vibrationally Broadened Optical Spectra of Selected Radicals and Cations Derived from Adamantane: A Time-Dependent Correlation Function Approach, T. Xiong, P. Saalfrank, The Journal of Physical Chemistry A 2019, 123, 8871–8880, 10.1021/acs.jpca.9b03305
  • Theoretical Surface Science Beyond Gradient-Corrected Density Functional Theory: Water at α-Al2O3(0001) as a Case Study, S. Heiden, D. Usvyat, P. Saalfrank, The Journal of Physical Chemistry C 2019, 123, 6675–6684, 10.1021/acs.jpcc.9b00407