Dr. Marcel Ruth

Research Associate, Kekulé-Fellow

Machine Learning, Graph Representations, Computational Chemistry, Data Science, Molecular Catalysis

M. Ruth, D. Gerbig, P. R. Schreiner, A Machine Learning Approach for Bridging the Gap between Density Functional Theory and Coupled Cluster Energies, J. Chem. Theory Comput. 2023, 19, 15, 4912–4920.
M. Ruth, D. Gerbig, P. R. Schreiner, Machine Learning of Coupled Cluster (T)-Energy Corrections via Delta (Δ)-Learning, J. Chem. Theory Comput. 2022, 18, 8, 4846–4855.
E. Solel, M. Ruth, P. R. Schreiner, London Dispersion Helps Refine Steric A-Values: Dispersion Energy Donor Scales, J. Am. Chem. Soc. 2021, 143, 49, 20837–20848.
B. Bernhardt, M. Ruth, H. P. Reisenauer, P. R. Schreiner, Aminohydroxymethylene (H₂N–C̈–OH), the Simplest Aminooxycarbene, J. Phys. Chem. A 2021, 125, 32, 7023–7028.
E. Solel, M. Ruth, P. R. Schreiner, London Dispersion Helps Refine Steric A-Values: The Halogens, J. Org. Chem. 2021, 86, 11, 7701–7713.
B. Bernhardt, M. Ruth, A. K. Eckhardt, P. R. Schreiner, Ethynylhydroxycarbene (H–C≡C–C̈–OH), J. Am. Chem. Soc. 2021, 143, 10, 3741–3746.

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