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Journal of Chemical Theory and Computation|February 9, 2019
Intricacies of DFT+U, Not Only in a Numeric Atom Centered Orbital FrameworkMatthias Kick, Karsten Reuter, Harald OberhoferThe 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 Chemical Physics|October 22, 2020
Formation and stability of small polarons at the lithium-terminated Li4Ti5O12 (LTO) (111) surfaceMatthias Kick, Christoph Scheurer, Harald OberhoferJournal 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 BlumbergerThe Journal of Chemical Physics|February 8, 2016
Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling valuesChristoph Schober, Karsten Reuter, Harald OberhoferPhysical Review Letters|January 14, 2017
First-Principles Free-Energy Barriers for Photoelectrochemical Surface Reactions: Proton Abstraction at TiO_{2}(110)Thomas Stecher, Karsten Reuter, Harald OberhoferThe Journal of Chemical Physics|April 10, 2017
Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutionsStefan Ringe, Harald Oberhofer, 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.Pageof 21