Computer-Chemie-Centrum

Molecular Dynamics Simulation of Phosphonic Acid–Aluminum Oxide self-organization and their evolution into ordered monolayers (2017) Dietrich H, Schmaltz T, Halik M, Zahn D Journal article, Report Effect of Structure and Disorder on the Charge Transport in Defined Self-Assembled Monolayers of Organic Semiconductors (2017) Schmaltz T, Gothe B, Krause A, Leitherer S, Steinrück HG, Thoss M, Clark T, Halik M Journal article Synthesis, Structural Characterization, and Crystal Packing of the Elusive Pentachlorinated Azafullerene C59NCl5 (2017) Amsharov K, Holzwarth J, Roshchyna K, Sharapa D, Hampel F, Hirsch A Journal article, Original article Synchronized Offset Stacking: A Concept for Growing Large-Domain and Highly Crystalline 2D Covalent Organic Frameworks (2016) Auras F, Ascherl L, Haldmioun AH, Margraf J, Hanusch FC, Reuter S, Bessinger D, et al. Journal article Identification of Two Distinct Sites for Antagonist and Biased Agonist Binding to the Human Chemokine Receptor CXCR3 (2016) Milanos L, Saleh N, Kling R, Kaindl J, Tschammer N, Clark T Journal article Can Simulations and Modeling Decipher NMR Data for Conformational Equilibria? Arginine-Vasopressin (2016) Hänsele E, Saleh N, Read CM, Banting L, Whitley DC, Clark T Journal article A Three-Site Mechanism for Agonist/Antagonist Selective Binding to Vasopressin Receptors (2016) Saleh N, Saladino G, Gervasio FL, Haensele E, Banting L, Whitley DC, Santos JSDO, et al. Journal article Spontaneous butenolide ring formation of pregnane-21-O-malonyl hemiesters under mild reaction conditions is facilitated by the 14β-hydroxy group present in all natural cardenolides (2016) Maia de Pádua R, Meitinger N, Hennemann M, Schebitz P, Waibel R, Löber S, Gmeiner P, et al. Journal article, Original article Molecular docking sites designed for the generation of highly crystalline covalent organic frameworks (2016) Ascherl L, Sick T, Margraf J, Lapidus SH, Calik M, Hettstedt C, Karaghiosoff K, et al. Journal article Optically Active P-5-Deltacyclenes: A Unique Cage-Inversion Reaction and Some Transition-Metal Complexes of the Rearranged Cage (2016) Höhn C, Bauer W, Heinemann FW, Torrell SH, Keller I, Rohwer L, Shubina T, Zenneck U Journal article