Silver deposited titania (Ag/TiO2) nanocomposite thin films were fabricated by the simple sonochemical deposition of Ag on preformed aerosol-assisted chemical vapor deposited TiO2 thin films. The photelectrocatalytic performance of a newly fabricated Ag/TiO2-modified photoelectrode was studied for methanol oxidation under simulated solar AM 1.5G irradiation (100 mW/cm2). The Ag/TiO2-modified ph...

We develop a microscopic model for the interaction of small rare gas clusters with soft X-ray radiation. It is shown that, while the overall charging of the clusters is rather low, unexpectedly high atomic charge states can arise due to charge imbalances inside the cluster. The mechanism does not require unusually high absorption rates, and the heating can be described by standard inverse brems...

stability of the π-π stacking interactions in the ben||n-substituted-coronene complexes was studied using the computational quantum chemistry methods (where ben is benzene and || denotes π-π stacking interaction, and n-substituted-coronene is coronene molecule which substituted with different number of n atoms). the results reveal simultaneous effects of structure and number of heteroatom on th...

The donor properties of a series of tripodal mixed N-donor/carbene ligands derived through sequential alkylation of hydrotris(1,2,4-triazolyl)borate have been investigated by density functional theory (DFT) methods. The structures of complexes of the form [Mo(L)(CO)3] were optimized (L = [HB(1,2,4triazolyl)n(1,2,4-triazol-5-ylidene)3-n] (n = 0 – 3), hydrotris(pyrazolyl)borate, hydrotris(3,5dime...

The transferability of atomic and functional group properties is an implicit concept in chemistry. The work presented here describes the use of Transferable Atom Equivalents (TAE) to represent molecular electrostatic potential fields through the use of integrated atomic multipole moments that are associated with each TAE atom type used in the reconstruction. TAE molecular surface distributions ...