Proton-transport catalysis and proton-abstraction reactions: An ab initio dynamical study of X¿HOC¿ and XH¿¿CO „XÄNe, Ar, and Kr..

Proton-transport catalysis, proton abstraction, and proton exchange in HF+HOC + and H 2 O+HOC + and analogous deuterated reactions

Ab initio (first principle) material modeling study on Lio adsorbed by palladium-cobalt (PdCo) nanoparticles

PdCo subnanoalloys have been commonly used as a catalytic material in some important chemicalreactions, involving in fisher-tropsch reactions, and oxygen reduction reactions. In terms ofunderstanding the role of catalysis, these smallest bimetallic nanoparticles provide the simplestprototypes of Pd-Co bimetallic catalysts for different compositions. In this study, the effect o...

Ab initio Study of Simple Mg-Ene Reactions of Propenyl Magnesium Halides and Ethylene (Type-I Intermolecular Reaction)

The insertion of an olefinic C=C bond into a metal-carbon bond is of potential interest as a preparativeroute to new products and as results of C-C coupling reactions to organic compounds. The allyl compoundsof Mg, react with an olefin by inversion of the allyl group via a six center transition state. These precyclicreactions may be one of the most important classes of organic reactions. The re...

Cyeloaddition Reactions Between C30 and Huta- 1,3 -diene An ab initio Study

Cycloaddition reaction between C30 and hula-I, 3-diene was studied within the Snimework of AM I (RHF)level. The reaction involving the double bond between two hexagons and a hexagon and a pentagon, as wellas the cycloaddition products followed by disrotatory ogs s electrocyclic ring openings were considered.Thermodynamics parameters and stability energy and innsation state are evaluated in thre...

Investigation of heavy trace elements in neoplastic and non-neoplastic human thyroid tissue: A study by proton-induced X-ray emissions.

Background: Within the context of developing techniques to facilitate the diagnosis of the thyroid diseases, the elemental composition of pathological thyroid tissue (neoplastic and non-neoplastic) was investigated by proton induced X-ray emission. The PIXE has been widely used as a sensitive technique for trace elemental analysis in both biological and medical fields. Materials and Methods: Th...