معرفی
Professor Dominik Marx is Chair of Theoretical Chemistry at the Faculty of Chemistry and Biochemistry, Ruhr-Universität Bochum. His research group focuses on understanding the structure, dynamics, nuclear quantum effects and chemical reactions of complex molecular many-body systems using advanced computational methods. He is deeply involved with the RESOLV Cluster of Excellence and the Center for Solvation Science (ZEMOS).
Marx's research spans multiple areas of theoretical and computational chemistry with emphasis on ab initio simulations, path integrals, and machine learning techniques. His work bridges chemistry and physics by developing and applying atomistic simulation methods that capture nature as closely as possible through theoretical means. The group specializes in quantum mechanical computer simulations that include dynamics and nuclear quantum effects without empirical parameterization.
His recent publications reveal strong trends toward high-accuracy machine learning potentials that achieve coupled cluster accuracy for molecular dynamics simulations. This includes groundbreaking work on neural network potentials (RubNNet4MD) that enable Coupled Cluster Molecular Dynamics (CCMD) of condensed phase systems. His research increasingly focuses on solvation science, nanoconfined water chemistry, and quantum simulations of reactive systems in extreme environments like superfluid helium.
- PRL Editors' Suggestion for 'Coupled Cluster Molecular Dynamics of Condensed Phase Systems Enabled by Machine Learning Potentials: Liquid Water Benchmark'
Professor Marx leads an active research group that develops and applies advanced simulation techniques to diverse chemical systems. His group is part of several major collaborative research projects including the RESOLV Cluster of Excellence EXC 2033, RTG 2376 'Confinement-controlled Chemistry', and various Volkswagen-Stiftung projects. The Marx Group operates within the Center for Solvation Science ZEMOS, which provides state-of-the-art high-performance computing infrastructure for molecular dynamics and electronic structure calculations.
