Showing results (1-10 of 13) with videos related to
Sort By:
Pageof 2
The Journal of Chemical Physics|July 1, 2019
Towards density functional approximations from coupled cluster correlation energy densitiesJohannes T Margraf, Christian Kunkel, Karsten ReuterJournal of Molecular Modeling|March 9, 2019
Knowledge discovery through chemical space networks: the case of organic electronicsChristian Kunkel, Christoph Schober, Harald Oberhofer, et al.Journal of Chemical Theory and Computation|November 10, 2020
Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling ValuesSimiam Ghan, Christian Kunkel, Karsten Reuter, et al.The Journal of Chemical Physics|June 15, 2023
Interpreting ultrafast electron transfer on surfaces with a converged first-principles Newns-Anderson chemisorption functionSimiam Ghan, Elias Diesen, Christian Kunkel, et al.Nature Communications|April 24, 2021
Active discovery of organic semiconductorsChristian Kunkel, Johannes T Margraf, Ke Chen, et al.Chemical Science|May 14, 2023
Physics-inspired machine learning of localized intensive propertiesKe Chen, Christian Kunkel, Bingqing Cheng, et al.The Journal of Chemical Physics|December 9, 2025
Model driven adaptive design with concentration profilesMaryke Kouyate, Gianmarco Ducci, Frederic Felsen, et al.The Journal of Chemical Physics|June 3, 2019
Chemical diversity in molecular orbital energy predictions with kernel ridge regressionAnnika Stuke, Milica Todorović, Matthias Rupp, et al.The Journal of Chemical Physics|February 3, 2019
Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation schemeChristoph Hille, Stefan Ringe, Martin Deimel, et al.Scientific Data|February 20, 2020
Atomic structures and orbital energies of 61,489 crystal-forming organic moleculesAnnika Stuke, Christian Kunkel, Dorothea Golze, et al.Pageof 2