Prof. Dr. Ionut Tranca

Ionut joined the ALGC group in January 2022. He received his PhD degree in Computational Condensed Matter Physics from the RWTH Aachen University for his computational study on molecular electronics performed at Research Center Juelich (2012). Afterwards, he joined the Computational Chemistry/Modeling groups from Bonn University and Eindhoven University of Technology. His reseach areas are: catalysis (water splitting, other catalytic processes occurring on metal surfaces or in porous media), materials and energy storage (hydrogen storage, thermochemical heat storage), solar cells (hybrid perovskites), general reactions on surfaces (organic – inorganic interfaces). He is interested in modeling phenomena over multiple time and length scales (multi-scale modelling), which he aims to combine with the exploration of big-data in search of systems with desired characteristics. He employs for this various simulation approaches: Density Functional Theory (DFT), Density Functional Theory Tight Binding (DFTB), Time Dependent DFT (TDDFT), Molecular Dynamics (MD), Reactive Force Fields (ReaxFF), Grand Canonical Monte Carlo (GCMC), Machine Learning.

Besides research, he is often involved in conferences/colloquia organization, as well as in teaching. During his stage in TU Eindhoven he coordinated and contributed to the creation of MSc courses, which are now distributed to 5 Dutch universities.

Selected Publications

R. A. van Santen, I. Tranca, E. J. M. Hensen, Theory of surface chemistry and reactivity of reducible oxides, Catal. Today 2015, 244, 63–84. doi:10.1016/j.cattod.2014.07.009

R. Y. Rohling, I. Tranca, E. J. M. Hensen, E. A. Pidko, Correlations between density-based bond orders and orbital-based bond energies for chemical bonding analysis, J. Phys. Chem. C 2019, 123, 2843–2854. doi:10.1021/acs.jpcc.8b08934

R. Y. Rohling, I. Tranca, E. J. M. Hensen, E. A. Pidko, Mechanistic insight into the [4 + 2] Diels-Alder cycloaddition over first row d‑block cation-exchanged faujasites, ACS Catal. 2019, 9, 376–391. doi:10.1021/acscatal.8b03482

K. Heijmans, I. Tranca, D. M. J. Smeulders, T. J. H. Vlught, S. V. Gaastra Nedea, Gibbs ensemble Monte Carlo for reactive force fields to determine the vapor–liquid equilibrium of CO₂ and H₂O, J. Chem. Theory Comput. 2021, 17, 322–329. doi:10.1021/acs.jctc.0c00876

K. Heijmans, I. Tranca, M.-W. Chang, T. J. H. Vlught, S. V. Gaastra Nedea, D. M. J. Smeulders,  Reactive grand-canonical Monte Carlo simulations for modeling hydration of MgCl₂, ACS Omega 2021, 6, 43475–32484. doi:10.1021/acsomega.1c03909