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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.Journal of Molecular Modeling|March 9, 2019
Knowledge discovery through chemical space networks: the case of organic electronicsChristian Kunkel, Christoph Schober, Harald Oberhofer, et al.Nature Communications|April 24, 2021
Active discovery of organic semiconductorsChristian Kunkel, Johannes T Margraf, Ke Chen, et al.The Journal of Chemical Physics|August 2, 2013
First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalystsHarald Oberhofer, Karsten ReuterThe Journal of Physical Chemistry. C, Nanomaterials and Interfaces|February 18, 2022
Interfacial Charge Transfer Influences Thin-Film PolymorphismFabio Calcinelli, Andreas Jeindl, Lukas Hörmann, 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.Journal of Chemical Theory and Computation|December 22, 2021
Piecewise Multipole-Expansion Implicit Solvation for Arbitrarily Shaped Molecular SolutesJakob Filser, Karsten Reuter, Harald OberhoferThe Journal of Physical Chemistry Letters|September 24, 2016
Virtual Screening for High Carrier Mobility in Organic SemiconductorsChristoph Schober, Karsten Reuter, Harald OberhoferChemical Reviews|June 24, 2017
Charge Transport in Molecular Materials: An Assessment of Computational MethodsHarald Oberhofer, Karsten Reuter, Jochen BlumbergerPageof 21