Gütlein, Patrick;Lang, Lucas;Reuter, Karsten;Blumberger, Jochen;Oberhofer, Harald.Toward First-Principles-Level Polarization Energies in Force Fields: A Gaussian Basis for the Atom-Condensed Kohn–Sham Method.Journal of Chemical Theory and Computation.2019.15.8.4516-4525

Bruix, Albert;Margraf, Johannes T.;Andersen, Mie;Reuter, Karsten.First-principles-based multiscale modelling of heterogeneous catalysis.Nature Catalysis.2019.2.8.659-670

Margraf, Johannes T.;Kunkel, Christian;Reuter, Karsten.Towards density functional approximations from coupled cluster correlation energy densities.The Journal of Chemical Physics.2019.150.24.244116

Opalka, Daniel;Scheurer, Christoph;Reuter, Karsten.Ab Initio Thermodynamics Insight into the Structural Evolution of Working IrO2 Catalysts in Proton-Exchange Membrane Electrolyzers.ACS Catalysis.2019.9.6.4944-4950

Kůs, P.;Marek, A.;Köcher, S.S.;Kowalski, H.-H.;Carbogno, C.;Scheurer, Ch.;Reuter, K.;Scheffler, M.;Lederer, H..Optimizations of the eigensolvers in the ELPA library.Parallel Computing.2019.85.167-177

Yu, Maituo;Wang, Xiaopeng;Du, Xiong-Fei;Kunkel, Christian;Garcia, Taylor M.;Monaco, Stephen;Schatschneider, Bohdan;Oberhofer, Harald;Marom, Noa.Anomalous pressure dependence of the electronic properties of molecular crystals explained by changes in intermolecular electronic coupling.Synthetic Metals.2019.253.9-19

Heenen, Hendrik H.;Voss, Johannes;Scheurer, Christoph;Reuter, Karsten;Luntz, Alan C..Multi-ion Conduction in Li3OCl Glass Electrolytes.The Journal of Physical Chemistry Letters.2019.10.9.2264-2269

Andersen, Mie;Levchenko, Sergey V.;Scheffler, Matthias;Reuter, Karsten.Beyond Scaling Relations for the Description of Catalytic Materials.ACS Catalysis.2019.9.4.2752-2759

Andersen, Mie;Panosetti, Chiara;Reuter, Karsten.A Practical Guide to Surface Kinetic Monte Carlo Simulations.Frontiers in Chemistry.2019.7

Kick, Matthias;Reuter, Karsten;Oberhofer, Harald.Intricacies of DFT+U, Not Only in a Numeric Atom Centered Orbital Framework.Journal of Chemical Theory and Computation.2019.15.3.1705-1718