Professur für Theoretische Chemie


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Types of publications

Journal article
Book chapter / Article in edited volumes
Authored book
Translation
Thesis
Edited Volume
Conference contribution
Other publication type
Unpublished / Preprint

Publication year

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Abstract

Journal

Efficient Assessment of ‘Instantaneous pK’ Values from Molecular Dynamics Simulations (2023) Duchstein P, Löffler F, Zahn D Journal article Tailoring the Selectivity of 1,3-Butadiene versus 1-Butene Adsorption on Pt(111) by Ultrathin Ionic Liquid Films (2023) Winter L, Trzeciak S, Fernandez C, Massicot S, Talwar T, Maier F, Zahn D, Steinrück HP Journal article Structure Formation in an Ionic Liquid Wetting Layer: A Combined STM, IRAS, DFT and MD Study of [C2C1Im][OTf] on Au(111) (2023) Bühlmeyer H, Hauner J, Eschenbacher R, Steffen J, Trzeciak S, Taccardi N, Görling A, et al. Journal article Thermal Stability and CO Permeability of [C4C1Pyr][NTf2]/Pd(111) Model SCILLs: from UHV to Ambient Pressure (2023) Eschenbacher R, Trzeciak S, Schuschke C, Schötz S, Hohner C, Blaumeiser D, Zahn D, et al. Journal article 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 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 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