Dioxygen binding and activation at metal centers are of major importance in a wide range of
catalytic and biological processes. Metal oxides and dioxygen complexes are potential …

Recent work on gas phase distribution, reactivity, and catalysis of neutral metal, metal
oxide/carbide/sulfide clusters, investigated by single photon ionization coupled with time-of …

A new self-consistent-charge density-functional tight-binding (SCC-DFTB) set of parameters
for Ti− X pairs of elements (X= Ti, H, C, N, O, S) has been developed. The performance of …

TiO2 is a wide-band-gap semiconductor, and it is an important material for photocatalysis.
Here we report an experimental investigation of the electronic structure of (TiO2) n clusters …

The (TiO2) n clusters and their anions for n= 1− 4 have been studied with coupled cluster
theory [CCSD (T)] and density functional theory (DFT). For n> 1, numerous conformations …

Under certain circumstances, metal complexes with a formal d0 electronic configuration may
exhibit structures that violate the traditional structure models, such as the VSEPR concept or …

Resonant IR excitation of gas-phase molecules and clusters can lead to superhot species
that thermally emit an electron. Monitoring the mass selected ion yield as a function of IR …

In this work, we systematically studied the mechanism for the enhanced photocatalytic
activities of TiO2–graphene composites by using density functional theory (DFT) …

We present density functional calculations of H2 adsorption on small-sized titania clusters
for (TiO2) N, N= 1–10. Initial hydrogen atoms easily bind with adsorption energies larger …

The deposition of calcium ions is the first and most crucial step of apatite nucleation on
ceramic supports from ionic solution. This process is believed to initiate the growth of bone …