SIMPLAIX

Publikationen SIMPLAIX

2025

Remme R, Kaczun T, Ebert T, Gehrig CA, Geng D, Gerhartz G, Ickler MK, Klockow MV, Lippmann P, Schmidt JS, Wagner S, Dreuw A, Hamprecht FA (2025). Stable and Accurate Orbital-Free Density Functional Theory Powered by Machine Learning, J. Am. Chem. Soc. 147(32):28851-28859. 2231
Teuffel J, Mukherjee G, Han SB, Elstner M, Wade RC (2025). On the determinants of electron transfer reorganization energy in a cytochrome P450: cytochrome b5 complex. A combined quantum mechanics and molecular dynamics simulation study, The Journal of Chemical Physics 162(19):195101. 2064
Hoffmann DS, Dohmen PM, Sokolov M, Kleinekathöfer U, Elstner M (2025). Exciton Transfer Simulations in a Light-Harvesting 2 Complex Reveal the Transient Delocalization Mechanism, J. Phys. Chem. B 129(13):3345-3365. 2082
Schopmans H, Friederich P (2025). Temperature-Annealed Boltzmann Generators, arXiv,cs.LG,2501.19077 2060
Walter LJ, Bereau T (2025). Navigating chemical space: multi-level Bayesian optimization with hierarchical coarse-graining, Chem. Sci.,10.1039.D5SC03855C 2083

Han SB, Teuffel J, Mukherjee G, Wade RC (2024). Multiresolution molecular dynamics simulations reveal the interplay between conformational variability and functional interactions in membrane-bound cytochrome 2B4, Protein Science 33(10),e5165 1860
Gryn’ova G, Bereau T, Müller C, Friederich P, Wade RC, Nunes-Alves A, Soares TA, Merz K (2024). EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning, J. Chem. Inf. Model. 2024, 64, 15, 5737–5738 1856
Sokolov M, Hoffmann DS, Dohmen PM, Krämer M, Höfener S, Kleinekathöfer U, Elstner M (2024). Non-adiabatic molecular dynamics simulations provide new insights into the exciton transfer in the Fenna–Matthews–Olson complex, Phys. Chem. Chem. Phys., 2024,26, 19469-19496 1857
Ghalami F, Dohmen PM, Krämer M, Elstner M, Xie W (2024). Nonadiabatic Simulation of Exciton Dynamics in Organic Semiconductors Using Neural Network-Based Frenkel Hamiltonian and Gradients, J. Chem. Theory Comput. 2024, 20, 14, 6160–6174 1858
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
Zhou C, Neubert M, Koide Y, Zhang Y, Vuong V, Schlöder T, Dehnen S, Friederich P (2024). PAL – Parallel active learning for machine-learned potentials, arXiv,cs.LG,2412.00401 2061

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