Computer-Chemie-Centrum (CCC)

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 Mimicking the Growth of a Pathologic Biomineral: Shape Development and Structures of Calcium Oxalate Dihydrate in the Presence of Polyacrylic Acid (2012) Thomas A, Rosseeva E, Hochrein O, Carrillo-Cabrera W, Simon P, Duchstein P, Zahn D, Kniep R Journal article Polarization-induced \textgreeks-holes and hydrogen bonding (2012) Hennemann M, Murray JS, Politzer P, Riley KE, Clark T Journal article Formation of a protective layer during IEC(b) test of epoxy resin loaded with silica nanoparticles (2012) Meichsner C, Clark T, Groeppel P, Winter B, Butz B, Spiecker E Journal article