Lehrstuhl für Theoretische Chemie

Detailed analysis of coke precursor formation in catalytic perhydro benzyltoluene dehydrogenation processes (2025) Henseler J, Schärfe T, Steffen J, Görling A, Geißelbrecht M, Wasserscheid P Journal article Experimental and computational study of ecofriendly synthesis of silver nanoparticles from natural extracts: Self-controlled nucleation and growth, and colorimetric detection of heavy metal ions (2025) Wonglakhon T, Jommala N, Laksee S, Nuengmatcha P, Ninwong B, Zahn D, Thepchuay Y Journal article Hydrogen diffusion in the confinement between graphene and Ni(111): Full-dimensional simulation of nuclear quantum effects (2025) Steffen J Journal article MRGPRX2 ligandome: Molecular simulations reveal three categories of ligand-receptor interactions (2025) Maier P, Macht M, Beck S, Kolkhir P, Babina M, Kremer A, Zahn D, Wolf K Journal article Assessment of RPA and σ-functional methods for the calculation of dipole moments and static polarizabilities and hyperpolarizabilities (2025) Mandalia R, Fauser S, Trushin E, Görling A Journal article Tailorable Nanoparticles for Magnetic Water Cleaning of Polychlorinated Biphenyls (2025) Müller L, Zehetmeier A, Höfling A, Gaß H, Voß J, Krappmann D, Rockmann L, et al. Journal article, Original article Efficient treatment of long-range electrostatics in charge equilibration approaches (2025) Savvidi K, Ahrens-Iwers L, Colombi Ciacchi L, Zahn D, Müser MH, Meißner RH Journal article Pyridyl-functionalized tripod molecules on Au(111): Interplay between H-bonding and metal coordination (2025) Mohammad S, Bisht N, Kannan A, Brandmeier A, Neiß C, Görling A, Stöhr M, Maier S Journal article Highly precise values for the energy ratios underlying the Lieb-Oxford bound and the convexity conjecture for the adiabatic connection (2025) Fauser S, Trushin E, Görling A Journal article On the pK of crystal surfaces: molecular modeling of crystallite protonation, local reorganization, and solute dissociation (2025) Duchstein P, Macht M, Zahn D Journal article