Lehrstuhl für Theoretische Chemie

Dressing up a Magnetic Nanoparticle at Atomic Resolution: Molecular Simulation of Full Carrier Grafting by Self-Assembled Monolayers (2026) Maier P, Vivod D, Halik M, Zahn D Journal article Benchmark Reference Data and Computational Protocols for Predicting Excitation Energies of Thioindigoid Photoswitches (2026) Harrer E, Müller C, Zahn D Journal article The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project (2026) Sun Q, Hermes MR, Wu X, Zhai H, Zhang X, Ahmed AM, Aucar JJ, et al. Journal article Partial oxidation of ortho- and para-benzyltoluene using VOx/TiO2 based catalysts (2026) Siegert F, Steffen J, Maurer L, Auer F, Distaso M, Görling A, Wasserscheid P Journal article Tuning piezo- and ferroelectric properties of III-nitrides by alloying with metal nitrides - crystallization from NH3-based solutions guided by atomistic simulations (PiezoTUNE) (2026) Geng C, Molenda N, Schimmel S, Zahn D Conference contribution, Abstract of a poster Long-Lived Interfacial Charge Separation in Pyrenylimidazolyl Phthalocyanine@Transition Metal Dichalchogenide Heterostructures (2026) Mack E, Gamelas SR, Tomé AC, Tomé JP, Harrer E, Zahn D, Lourenço LM, Guldi DM Journal article Potential-Averaged ΔSCF Methods: Underlying Formalism and Evaluation of Accuracy of Excitation Energies (2026) Trushin E, Bertleff O, Görling A Journal article Functional Nanoparticles for the Magnetic Removal of Critical Phthalates from Water (2026) Voß J, Prusch S, Valencia Villacís LA, Fröhlich J, Müller L, Dreyer S, Rockmann L, et al. Journal article Self-Consistent Biased Fine-Tuning for Highly Accurate Reaction-Specific Machine-Learning Interatomic Potentials (2026) Steffen J Journal article Controlling the Flow of Charges across Phthalocyanine@Transition-Metal Dichalcogenide Interfaces (2026) Mack E, Harrer E, Winkler F, Kudryavtseva Y, Lourenço LM, Ng S, Meyer B, et al. Journal article