Lehrstuhl für Theoretische Chemie

Molecular Simulations and Network Analyses of Surface/Interface Effects in Epoxy Resins: How Bonding Adapts to Boundary Conditions (2022) Konrad J, Moretti P, Zahn D Journal article Scaled σ -functionals for the Kohn-Sham correlation energy with scaling functions from the homogeneous electron gas (2022) Erhard J, Fauser S, Trushin E, Görling A Journal article Oxidative Cyclodehydrogenation of Trinaphthylamine: Selective Formation of a Nitrogen-Centered Polycyclic pi-System Comprising 5-and 7-Membered Rings (2022) Nebauer J, Neiß C, Krug M, Vogel A, Fehn D, Ozaki S, Rominger F, et al. Journal article DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science (2022) Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov A, Ayers PW, et al. Journal article Multi-Scale Modelling of Plastic Deformation, Damage and Relaxation in Epoxy Resins (2022) Konrad J, Pfaller S, Zahn D Journal article 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