Lehrstuhl für Theoretische Chemie

Improving Exchange-Correlation Potentials of Standard Density Functionals with the Optimized-Effective-Potential Method for Higher Accuracy of Excitation Energies (2025) Trushin E, Görling A Journal article Stepwise reduction of an asymmetric π-expanded pyracylene towards the crystalline radical trianion (2025) Zhu Y, Borstelmann J, Neiß C, Wei Z, Görling A, Kivala M, Petrukhina MA Journal article Mode of Metal Ligation Governs Inhibition of Carboxypeptidase A (2024) Amador Balderas JA, Beierlein F, Horn A, Volkenandt S, Völcker L, Mokhtari N, Epee Ndongue JC, Imhof P Journal article Coverage- and temperature-induced self-metalation of tetraphenyltransdibenzoporphyrin on Cu(111) (2024) Shaker M, Muth M, Steffen J, Ceccatto Dos Santos A, Jaekel S, Adhikari R, Gazetas P, et al. Journal article Reversible chirality inversion of an AuAgx-cysteine coordination polymer by pH change (2024) Ni B, Vivod D, Avaro J, Qi H, Zahn D, Wang X, Cölfen H Journal article Hydrogen diffusion on Ni(100): A combined machine-learning, ring polymer molecular dynamics, and kinetic Monte Carlo study (2024) Steffen J, Alibakhshi A Journal article Assessing Solid Catalysts with Ionic Liquid Layers (SCILL) from Molecular Dynamics Simulations: On the Role of Local Charge Polarization (2024) Trzeciak S, Zahn D Journal article Nucleation Behavior of SnS2 on Thiol Functionalized SAMs During Solution-Based Atomic Layer Deposition (2024) Götz K, Prihoda A, Shen C, Dierner M, Dallmann J, Prusch S, Zahn D, et al. Journal article Violations of the v -representability condition underlying Kohn-Sham density-functional theory (2024) Trushin E, Erhard J, Görling A Journal article Intrinsically Patterned Two-Dimensional Transition Metal Halides (2024) Xiang F, Bisht N, Da B, Mohammed M, Neiß C, Görling A, Maier S Journal article