Mn2+ complexes represent an alternative to Gd3+ chelates which are widely used contrast agents in magnetic resonance imaging. In this perspective, the authors studied the Mn2+ complexes of two 12-membered, pyridine-contg. macrocyclic ligands bearing one pe ...
The synthesis and the systematic and comparative photo-physical study of a series of visible (Eu-III, Tb-III) and NIR-emitting (Nd-III, Yb-III) lanthanide complexes (Ln(2)L) and ruthenium lanthanide coordination conjugates (Ln(2)LRu) are reported. The Gd-I ...
Hydrolytic: cleavage of the oligopeptides Ace-Ala-Lys-Tyr-Gly similar to Gly-Met-Ala-Ala-Arg-Ala and Ace-Lys-Gly-Gly-Ala-Gly similar to Pro-Met-Ala-Ala-Arg-Gly by Pd(H2O)(4) was theoretically investigated by using molecular dynamics simulations and q ...
Quantum chemical methods are important tools for the predictions of electronic structure and energetics of molecules providing the interpretation of spectroscopic experiments and reaction mechanisms. In this thesis, density functional theory (DFT) and wave ...
The reaction of the anticancer compound (eta(6)-benzene)Ru(en)(OH2) (1) toward the nucleobases guanine, adenine, and cytosine is studied computationally using DFT/BP86 calculations. The aqua leaving group of such compounds is known to undergo ligand ...
We present a study of the adsorption of single molecules of volatiles, such as water, ethanol, ethyl acetate, pyridine, toluene, and n-octane, on the dry surface of a smectite clay using a series of calculations based on density functional theory. Our clay ...
Self-assembly of organic molecules represents an efficient and convenient bottom-up approach for the structural functionalization of surfaces at the nanometer scale. The great potential of assembling supramolecular architectures from organic molecules lies ...
The protein farnesyltransferase (FTase) is a Zn2+-metalloenzyme that catalyzes the farnesylation reaction, i.e., the transfer of the 15-carbon atom farnesyl group from farnesyl diphosphate (FPP) to a specific cysteine of protein substrates. Oncogenic Ras p ...
