{"id":44621,"date":"2021-11-12T15:22:48","date_gmt":"2021-11-12T14:22:48","guid":{"rendered":"https:\/\/www.h-its.org\/de\/forschung\/simplaixnew-simpn-de\/publications-simpn\/"},"modified":"2023-08-04T11:49:44","modified_gmt":"2023-08-04T09:49:44","slug":"publikationen-simplaix","status":"publish","type":"page","link":"https:\/\/www.h-its.org\/de\/forschung\/simplaix\/publikationen-simplaix\/","title":{"rendered":"Publikationen SIMPLAIX"},"content":{"rendered":"\n  <div class=\"hits-blocks hits-publications-block\">\n\n      <div class=\"publications-list\">\n        <\/ul><h2 id=\"publication-year-2025\">2025<\/h2><ul class=\"publications-list\"><li>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). <a href=\"https:\/\/doi.org\/10.1021\/jacs.5c06219\"><span class=\"publication-title\">Stable and Accurate Orbital-Free Density Functional Theory Powered by Machine Learning<\/span><\/a>, J. Am. Chem. Soc. 147(32):28851-28859. <span style=\"color:#ddd; font-size:12px\">2231<\/span><\/li><li>Teuffel J, Mukherjee G, Han SB, Elstner M, Wade RC (2025). <a href=\"https:\/\/doi.org\/10.1063\/5.0248701\"><span class=\"publication-title\">On the determinants of electron transfer reorganization energy in a cytochrome P450: cytochrome b5 complex. A combined quantum mechanics and molecular dynamics simulation study<\/span><\/a>, The Journal of Chemical Physics 162(19):195101. <span style=\"color:#ddd; font-size:12px\">2064<\/span><\/li><li>Hoffmann DS, Dohmen PM, Sokolov M, Kleinekath\u00f6fer U, Elstner M (2025). <a href=\"https:\/\/doi.org\/10.1021\/acs.jpcb.5c00320\"><span class=\"publication-title\">Exciton Transfer Simulations in a Light-Harvesting 2 Complex Reveal the Transient Delocalization Mechanism<\/span><\/a>, J. Phys. Chem. B 129(13):3345-3365. <span style=\"color:#ddd; font-size:12px\">2082<\/span><\/li><li>Schopmans H, Friederich P (2025). <a href=\"https:\/\/arxiv.org\/abs\/2501.19077\"><span class=\"publication-title\">Temperature-Annealed Boltzmann Generators<\/span><\/a>, arXiv,cs.LG,2501.19077 <span style=\"color:#ddd; font-size:12px\">2060<\/span><\/li><li>Walter LJ, Bereau T (2025). <a href=\"https:\/\/doi.org\/10.1039\/D5SC03855C\"><span class=\"publication-title\">Navigating chemical space: multi-level Bayesian optimization with hierarchical coarse-graining<\/span><\/a>, Chem. Sci.,10.1039.D5SC03855C <span style=\"color:#ddd; font-size:12px\">2083<\/span><\/li><\/ul><h2 id=\"publication-year-2024\">2024<\/h2><ul class=\"publications-list\"><li>Han SB, Teuffel J, Mukherjee G, Wade RC (2024). <a href=\"https:\/\/doi.org\/10.1002\/pro.5165\"><span class=\"publication-title\">Multiresolution molecular dynamics simulations reveal the interplay between conformational variability and functional interactions in membrane-bound cytochrome 2B4<\/span><\/a>, Protein Science 33(10),e5165 <span style=\"color:#ddd; font-size:12px\">1860<\/span><\/li><li>Gryn\u2019ova G, Bereau T, M\u00fcller C, Friederich P, Wade RC, Nunes-Alves A, Soares TA, Merz K (2024). <a href=\"https:\/\/doi.org\/10.1021\/acs.jcim.4c01300\"><span class=\"publication-title\">EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning<\/span><\/a>, J. Chem. Inf. Model. 2024, 64, 15, 5737\u20135738 <span style=\"color:#ddd; font-size:12px\">1856<\/span><\/li><li>Sokolov M, Hoffmann DS, Dohmen PM, Kr\u00e4mer M, H\u00f6fener S, Kleinekath\u00f6fer U, Elstner M (2024). <a href=\"https:\/\/doi.org\/10.1039\/D4CP02116A\"><span class=\"publication-title\">Non-adiabatic molecular dynamics simulations provide new insights into the exciton transfer in the Fenna\u2013Matthews\u2013Olson complex<\/span><\/a>, Phys. Chem. Chem. Phys., 2024,26, 19469-19496 <span style=\"color:#ddd; font-size:12px\">1857<\/span><\/li><li>Ghalami F, Dohmen PM, Kr\u00e4mer M, Elstner M, Xie W (2024). <a href=\"https:\/\/doi.org\/10.1021\/acs.jctc.4c00220\"><span class=\"publication-title\">Nonadiabatic Simulation of Exciton Dynamics in Organic Semiconductors Using Neural Network-Based Frenkel Hamiltonian and Gradients<\/span><\/a>, J. Chem. Theory Comput. 2024, 20, 14, 6160\u20136174 <span style=\"color:#ddd; font-size:12px\">1858<\/span><\/li><li>Riedmiller K, Reiser P, Bobkova E, Maltsev K, Gryn\u2019ova G, Friederich P, Gr\u00e4ter F (2024). <a href=\"https:\/\/doi.org\/10.1039\/D3SC03922F\"><span class=\"publication-title\">Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins<\/span><\/a>, Chem. Sci.,10.1039.D3SC03922F <span style=\"color:#ddd; font-size:12px\">1781<\/span><\/li><li>Zhou C, Neubert M, Koide Y, Zhang Y, Vuong V, Schl\u00f6der T, Dehnen S, Friederich P (2024). <a href=\"https:\/\/arxiv.org\/abs\/2412.00401\"><span class=\"publication-title\">PAL \u2013 Parallel active learning for machine-learned potentials<\/span><\/a>, arXiv,cs.LG,2412.00401 <span style=\"color:#ddd; font-size:12px\">2061<\/span><\/li><\/ul><h2 id=\"publication-year-2023\">2023<\/h2><ul class=\"publications-list\"><li>Remme R, Kaczun T, Scheurer M, Dreuw A, Hamprecht FA (2023). <a href=\"https:\/\/doi.org\/10.1063\/5.0158275\"><span class=\"publication-title\">KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory<\/span><\/a>, The Journal of Chemical Physics 159(14),144113 <span style=\"color:#ddd; font-size:12px\">1822<\/span><\/li><li>Fedorov R, Gryn\u2019ova G (2023). <a href=\"https:\/\/doi.org\/10.1021\/acs.jctc.3c00355\"><span class=\"publication-title\">Unlocking the Potential: Predicting Redox Behavior of Organic Molecules, from Linear Fits to Neural Networks<\/span><\/a>, J. Chem. Theory Comput. 19(15):4796-4814 <span style=\"color:#ddd; font-size:12px\">1685<\/span><\/li><\/ul><h2 id=\"publication-year-2022\">2022<\/h2><ul class=\"publications-list\"><li>Reiser P, Neubert M, Eberhard A, Torresi L, Zhou C, Shao C, Metni H, Hoesel Cv, Schopmans H, Sommer T, Friederich P (2022). <a href=\"https:\/\/doi.org\/10.1038\/s43246-022-00315-6\"><span class=\"publication-title\">Graph neural networks for materials science and chemistry<\/span><\/a>, Commun Mater 3(1),93 <span style=\"color:#ddd; font-size:12px\">1686<\/span><\/li><li>Lippmann P, Sanmart\u00edn EF, Hamprecht FA (2022). <a href=\"https:\/\/doi.org\/10.48550\/arXiv.2210.07702\"><span class=\"publication-title\">Theory and Approximate Solvers for Branched Optimal Transport with Multiple Sources<\/span><\/a>, arXiv,cs.LG,2210.07702 <span style=\"color:#ddd; font-size:12px\">1689<\/span><\/li><\/ul>      <\/div>\n\n  <\/div>\n","protected":false},"excerpt":{"rendered":"","protected":false},"author":107,"featured_media":44766,"parent":44617,"menu_order":4,"comment_status":"closed","ping_status":"closed","template":"page-templates\/group.php","meta":{"_acf_changed":false,"inline_featured_image":false,"footnotes":""},"hits-research-group":[1422],"class_list":["post-44621","page","type-page","status-publish","has-post-thumbnail","hentry","hits-research-group-simplaix"],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.4 - 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