Computer-Chemie-Centrum (CCC)

Precise control of intramolecular charge-transport: The interplay of distance and conformational effects (2013) Schubert C, Wielopolski M, Mewes LH, De Miguel Rojas G, Van Der Pol C, Moss KC, Bryce M, et al. Journal article, Original article Doped polycyclic aromatic hydrocarbons as building blocks for nanoelectronics: a theoretical study (2013) Dral P, Kivala M, Clark T Journal article Simulating ’Soft’ Electronic Devices (2013) Clark T, Halik M, Hennemann M, Jäger C Other publication type Phosphonate- and Carboxylate-Based Self-Assembled Monolayers for Organic Devices: A Theoretical Study of Surface Binding on Aluminum Oxide with Experimental Support (2013) Bauer T, Schmaltz T, Lenz T, Halik M, Meyer B, Clark T Journal article, Report Synthesis and evaluation of new guanidine-thiourea organocatalyst for the nitro-Michael reaction: Theoretical studies on mechanism and enantioselectivity (2012) Shubina T, Freund M, Schenker S, Clark T, Tsogoeva S Journal article Quantum chemical studies on the enantiomerization mechanism of several [Zn(py)3(tach)]2+ derivatives (2012) Puchta R, Alzoubi B, Meier R, Almuhtaseb SI, Walther M, van Eldik R Journal article 3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions (2012) Güssregen S, Matter H, Hessler G, Müller M, Schmidt F, Clark T Journal article Ligand exchange processes on solvated beryllium cations VII - Water exchange on cationic [Be(H 2O) 3(L n)] 2+n (L n: 4-O-Py -, Py, 4-(Py)-Py +, 3,5-(Py) 2-Py 2+, 3,4,5-(Py) 3-Py 3+) (2012) Walther M, Puchta R Journal article Apparent or real water exchange reactions on [Zn(H 2O) 4(L)] 2+·2H 2O (L = sp-nitrogen donor ligands)? A quantum chemical investigation (2012) Alzoubi B, Walther M, Puchta R, van Eldik R Journal article Predicting the Sites and Energies of Noncovalent Intermolecular Interactions Using Local Properties (2012) El Kerdawy A, Wick C, Hennemann M, Clark T Journal article