Computer-Chemie-Centrum (CCC)

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 Water exchange on beryllium complexes: Part VIII - Influence of neutral electron pair donors (2012) Walther M, Budimir A, Puchta R Journal article σ-Holes, π-Holes and Electrostatically-Driven Interactions (2012) Murray JS, Lane P, Clark T, Riley KE, Politzer P Journal article