Lehrstuhl für Theoretische Chemie

Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging (2020) Raggi G, Galván IF, Ritterhoff C, Vacher M, Lindh R Journal article Band positions of anatase (001) and (101) surfaces in contact with water from density functional theory (2020) Geiger J, Sprik M, May MM Journal article Interaction potentials for modelling GaN precipitation and solid state polymorphism (2020) Wonglakhon T, Zahn D Journal article Analytic energy gradients for the exact exchange Kohn-Sham method (2020) Thierbach A, Görling A Journal article Homo and Hetero Molecular 3D Nanographenes Employing a Cyclooctatetraene Scaffold (2020) Urieta-Mora J, Krug M, Alex W, Perles J, Fernández I, Molina-Ontoria A, Guldi DM, Martín N Journal article Norbornadiene photoswitches anchored to well-defined oxide surfaces: From ultrahigh vacuum into the liquid and the electrochemical environment (2020) Bertram M, Waidhas F, Jevric M, Fromm L, Schuschke C, Kastenmeier M, Görling A, et al. Journal article Polarization Effects in Dynamic Interfaces of Platinum Electrodes and Ionic Liquid Phases: A Molecular Dynamics Study (2020) Buraschi M, Sansotta S, Zahn D Journal article On-Surface Synthesis and Characterization of a Cycloarene: C108 Graphene Ring (2020) Fan Q, Martin-Jimenez D, Werner S, Ebeling D, Koehler T, Vollgraff T, Sundermeyer J, et al. Journal article Molecular Simulation of Thermosetting Polymer Hardening: Reactive Events Enabled by Controlled Topology Transfer (2020) Meißner RH, Konrad J, Boll B, Fiedler B, Zahn D Journal article Exponentially correlated Hylleraas-configuration interaction nonrelativistic energy of the 1S ground state of the helium atom (2020) Sims JS, Padhy B, Ruiz MB Journal article