Lehrstuhl für Theoretische Chemie

Planar π-extended cycloparaphenylenes featuring an all-armchair edge topology (2022) Xiang F, Maisel S, Beniwal S, Akhmetov V, Ruppenstein C, Devarajulu M, Dörr A, et al. Journal article Assessing the mechanical properties of molecular materials from atomic simulation (2021) Konrad J, Zahn D Journal article, Original article Deciphering the molecular mechanism of water boiling at heterogeneous interfaces (2021) Karalis K, Zahn D, Prasianakis NI, Niceno B, Churakov SV Journal article Adjusting the energy of interfacial states in organic photovoltaics for maximum efficiency (2021) Gasparini N, Camargo FV, Frühwald S, Nagahara T, Classen A, Roland S, Wadsworth A, et al. Journal article Adsorption Motifs and Molecular Orientation at the Ionic Liquid/Noble Metal Interface: [C(2)C(1)Im][NTf2] on Pt(111) (2021) Hohner C, Fromm L, Schuschke C, Taccardi N, Xu T, Wasserscheid P, Görling A, Libuda J Journal article Exponentially correlated Hylleraas-configuration interaction studies of atomic systems. II. Non-relativistic energies of the 1 S-1 through 6 S-1 states of the Li+ ion (2021) Sims JS, Padhy B, Ruiz MB Journal article Chemical accuracy with σ-functionals for the Kohn-Sham correlation energy optimized for different input orbitals and eigenvalues (2021) Fauser S, Trushin E, Neiß C, Görling A Journal article Interaction of thymine dna glycosylase with oxidised 5-methyl-cytosines in their amino-and imino-forms (2021) Volkenandt S, Beierlein F, Imhof P Journal article Editorial: Computational and Experimental Insights in Redox-Coupled Proton Pumping in Proteins (2021) Sharma V, Imhof P, Hellwig P Journal article A Molecular Simulation Approach to Bond Reorganization in Epoxy Resins: From Curing to Deformation and Fracture (2021) Konrad J, Meißner RH, Bitzek E, Zahn D Journal article, Original article