Lehrstuhl für Theoretische Chemie

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 Structural, spectroscopic, in silico, in vitro and DNA binding evaluations of tyrosyl-lysyl-threonine (2021) Bicak B, Kecel Gunduz S, Budama Kilinc Y, Imhof P, Gok B, Akman G, Ozel AE Journal article Numerically stable optimized effective potential method with standard Gaussian basis sets (2021) Trushin E, Görling A Journal article Surface oxidation-induced restructuring of liquid Pd-Ga SCALMS model catalysts (2021) Wittkämper H, Maisel S, Moritz M, Grabau M, Görling A, Steinrück HP, Papp C Journal article A Family of Superhelicenes: Easily Tunable, Chiral Nanographenes by Merging Helicity with Planar pi Systems (2021) Reger D, Haines P, Amsharov K, Schmidt JA, Ullrich T, Bönisch S, Hampel F, et al. Journal article Host guest chemistry and supramolecular doping in triphenylamine-based covalent frameworks on Au(111) (2021) Steiner C, Fromm L, Gebhardt J, LIU Y, Heidenreich A, Hammer N, Görling A, et al. Journal article