SIMPLAIX

SIMPLAIX

Publications SIMPLAIX

2024

Riedmiller K, Reiser P, Bobkova E, Maltsev K, Gryn’ova G, Friederich P, Gräter F (2024). Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins, Chem. Sci.,10.1039.D3SC03922F 1781

2023

Remme R, Kaczun T, Scheurer M, Dreuw A, Hamprecht FA (2023). KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory, The Journal of Chemical Physics 159(14),144113 1822
Fedorov R, Gryn’ova G (2023). Unlocking the Potential: Predicting Redox Behavior of Organic Molecules, from Linear Fits to Neural Networks, J. Chem. Theory Comput. 19(15):4796-4814 1685
Remme R, Kaczun T, Scheurer M, Dreuw A, Hamprecht FA (2023). KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory, arXiv,physics.chem-ph,2305.13316 1688

2022

Reiser P, Neubert M, Eberhard A, Torresi L, Zhou C, Shao C, Metni H, Hoesel Cv, Schopmans H, Sommer T, Friederich P (2022). Graph neural networks for materials science and chemistry, Commun Mater 3(1),93 1686
Lippmann P, Sanmartín EF, Hamprecht FA (2022). Theory and Approximate Solvers for Branched Optimal Transport with Multiple Sources, arXiv,cs.LG,2210.07702 1689

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