Lehrstuhl für Theoretische Chemie

Small-Molecular-Weight Additives Modulate Calcification by Interacting with Prenucleation Clusters on the Molecular Level (2022) Duchstein P, Schodder P, Leupold S, Dao TQN, Kababya S, Cicconi MR, de Ligny D, et al. Journal article Surface Chemistry of the Molecular Solar Thermal Energy Storage System 2,3-Dicyano-Norbornadiene/Quadricyclane on Ni(111) (2022) Hemauer F, Bauer U, Fromm L, Weiß C, Leng A, Bachmann P, Düll F, et al. Journal article Smaller, Stronger, More Stable: Peptide Variants of a SARS-CoV-2 Neutralizing Miniprotein (2022) Weißenborn L, Richel E, Hueseman H, Welzer J, Beck S, Schäfer S, Sticht H, et al. Journal article Anchoring of phthalic acid on MgO(100) (2022) Kataev E, Fromm L, Tariq Q, Wechsler D, Williams FJ, Tsud N, Franchi S, et al. Journal article Numerically stable inversion approach to construct Kohn-Sham potentials for given electron densities within a Gaussian basis set framework (2022) Erhard J, Trushin E, Görling A Journal article Modifying the Electrocatalytic Selectivity of Oxidation Reactions with Ionic Liquids (2022) Yang T, Yang J, Deng X, Franz E, Fromm L, Taccardi N, Liu Z, et al. Journal article On the Role of Amides and Imides for Understanding GaN Syntheses from Ammonia Solution: Molecular Mechanics Models of Ammonia, Amide and Imide Interactions with Gallium Nitride (2022) Wonglakhon T, Zahn D Journal article Molecular Dynamics Simulations of Nitrate/MgO Interfaces andUnderstanding Metastability of Thermochemical Materials br (2022) Shkatulov A, Becit B, Zahn D Journal article Molecular dynamics simulation study of NH4+ and NH2− in liquid ammonia: interaction potentials, structural and dynamical properties (2022) Wonglakhon T, Zahn D Journal article Triggering the energy release in molecular solar thermal systems: Norbornadiene-functionalized trioxatriangulen on Au(111) (2022) Eschenbacher R, Xu T, Franz E, Löw R, Moje T, Fromm L, Görling A, et al. Journal article