adsorption of no2 molecule on pristine and n-doped tio2 anatase nanoparticles have been studied using the density functional theory (dft) technique. the structural properties (such as bond lengths and bond angles) and the electronic properties (such as density of states, band structures and atomic partial charges) have been computed for considered nanoparticles. the results show that, the adsor...

Several literature studies have defined the doping technique of ZnO with a Cd (transition metal) for photocatalysis applications. Despite this, properties and mechanism behind it never been completely explained. The present work outlines effect Cadmium ion on structural, optical, electrochemical impedance photocatalytic Cd-ZnO nanoparticles prepared via simple precipitation method. was characte...

A novel cocrystal of picric acid/acetophenone was prepared by solvent evaporation method and the crystal structure was characterized by single crystal X-ray diffraction. Analysis of the crystal structure shows that the hydrogen bonding, van der Waals and π-π stacking are the main driving forces for the cocrystal formation. Density functional theory (DFT) calculation was performed to better unde...

Fabiola Quintero-Rivera, Caroline D. Robson, Rosemary E. Reiss, Deborah Levine, Carol B. Benson, John B. Mulliken, and Virginia E. Kimonis* Center for Human Genetic Research, Massachusetts General Hospital, Boston, Massachusetts Department of Radiology, Children’s Hospital, Boston, Massachusetts Maternal Fetal Medicine, Brigham and Women’s Hospital, Boston, Massachusetts Department of Radiology...

Gas-phase acidities of 15 aliphatic carboxylic acids, X CH -,COOH, have been calculated using the MNDO method. Among the substituted groups exist the electron donor alkyl groups and electron acceptor halogens. The average error in acidity is within the experimental uncertainty of the data. Systematic errors have been found for the substituents which form internal hydrogen bondings. A reaso...

In this policy brief, we estimate and document the national magnitude of charges associated with hospitalizations due to ambulatory care sensitive conditions (ACSCs) in rural hospitals. The brief also reports this type of charge by hospital size. This research will inform policy makers about the magnitude of rural preventable hospitalizations and the associated potential savings in hospital res...

OBJECTIVE To determine the mortality, hospital stay, and total hospital charges and cost of hospitalization attributable to candidemia by comparing patients with candidemia with control-patients who have otherwise similar illnesses. Prior studies lack broad patient and hospital representation or cost-related information that accurately reflects current medical practices. DESIGN Our case-contr...