Prevalence of peripheral vascular calcifications in patients on chronic hemodialysis at a tertiary care center in Beirut: a pilot study.

Background: Vascular calcifications are highly prevalent in patients maintained on chronic hemodialysis. They have been linked to numerous risk factors and have been associated with an increased risk of cardiovascular morbidity and mortality. The purpose of this pilot study is to assess the prevalence of vascular calcifications among dialysis patients in our tertiary care center and to identify the associated risk factors.

A computational study of the effect of bending on secondary kinetic isotope effects in SN2 transition states.

Using conventional transition state theory, the secondary deuterium kinetic isotope effect (KIE) in the inversion SN2 reaction of CH3F and F- is calculated to be small, 0.98 (T = 298 K). This is shown to be the result of a balance among opposing entropy and enthalpy terms.

DFT study of the geometry and energy order of the low singlet and triplet states of [d4-eta5-CpMo(CO)2X] 16-electron complexes (X = halogen, CN, H, and CH3).

DFT methods have been used to investigate the dependence of the geometry and energy order of the low energy states of [d(4)-eta(5)-CpMo(CO)(2)X] 16-electron complexes on X (X = halogen, CN, H and CH(3)). The calculations use a double-zeta plus polarization valence basis set on all atoms and utilize relativistic ECPs on Mo and the heavier halogens. In every case two singlet and two triplet electronic states have been considered and minimized at the B3LYP level.