 | 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 |
| Focus Area |
| My research focuses on the implementation of interfaces between SHARC and semiempirical multireference methods for simulation of the nonadiabatic dynamics of photoswitchable molecules in complex environments using a QM/MM approach. Conventional single-reference methodologies are not suitable for describing the cis-trans isomerization phenomenon, thereby necessitating the utilization of a multi-reference approach. Multireference semiempirical quantum chemistry methods are a suitable approach for simulating the photoisomerization of large molecules due to their computational efficiency and scalability. Photoswitchable compounds represent a promising class of drugs that could allow for spatiotemporal control of drug activity, thus potentially resolving the most pressing issues in pharmacology such as poor drug selectivity, including side effects, emergence of resistance and environmental toxicity. |
| 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 2. 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 1. 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 |