 | Hans Georg Gallmetzer University of Vienna Institute of Theoretical Chemistry Währinger Str. 17 1090 Vienna Austria hans.georg.gallmetzer@univie.ac.at +43 1 4277 52754 ORCID: 0000-0003-4488-3450 |
| Publications |
Photoisomerization Dynamics of Azo-Escitalopram Using Surface Hopping and a Semiempirical Method J. Phys. Chem. B (Massimo Olivucci Festschrift, special issue), (ACS Editor‘s Choice) 129, 385-397, (2025), DOI: 10.1021/acs.jpcb.4c06924 H. G. Gallmetzer, E. Sangiogo Gil, L. González A General Strategy for Improving the Performance of PINNs -- Analytical Gradients and Advanced Optimizers in the NeuralSchrödinger Framework J. Artif. Intell. 2, 100047, (2024), DOI: 10.1016/j.aichem.2024.100047 3. H. G. Gallmetzer*, T. S. Hofer Probing the Range of Applicability of Structure- and Energy-adjusted QM/MM Link Bonds II: Optimized Link Bond Parameters for Density Functional Tight Binding Approaches J. Comput. Chem. 43, 746-756, (2022), DOI: 10.1002/jcc.26830 2. S. Kremer, I. Ober, V. Greussing, H. Kopacka, H. G. Gallmetzer*, B. Trübenbacher, D. Demmel, S. Olthof, H. Huppertz, H. Schwartz Modulating the Optical Characteristics of Spiropyran@Metal–Organic Framework Composites as a Function of Spiropyran Substitution Langmuir 37, 7834–7842, (2021), DOI: 10.1021/acs.langmuir.1c01187 |