differential scanning calorimetry (dsc), temperature programmed desorption mass spectrometry (tpd-ms) and small angle neutron scattering (sans) were used to investigate co2 uptake by the wyodak coal. adsorption of carbon dioxide on wyodak coal was studied by dsc. the exotherms evident at low temperatures are associated with the uptake of co2 suggesting that carbon dioxide interacts strongly wit...

Introduction: Secondary radiation such as photoelectrons, Auger electrons and characteristic radiations cause a local boost in dose for a tumor when irradiated with an external X-ray beam after being loaded with elements capable of activating the tumor, e.g.; I and Gd. Materials and Methods:  In this investigation, the MCNPX code was used for simulation and calculation of dose enhancement facto...

in this paper, we used quantum chemical approach to shed light on the catalytic mechanism of γ-carbonic anhydrase (γ-ca) to convert carbon dioxide to bicarbonate ion. density functional theory (dft) using b3lyp and ub3lyp functional and three split-valance including 6-31g*, 6-311g** and 6-311++g** basis sets were used to calculate the details of electronic structure and electronic energy of act...

palladium (ii) coordination complexes catalyze the reaction of alcohols with ketones to yield ethers. during the catalytic cycle, the alcohol adds selectively to the β-carbon (anti-markovnikov). in this work, mechanism and kinetics for the reaction of methanol with methyl vinyl ketone (mvk), being catalyzed by pd, has been theoretically investigated in detail. using quantum mechanical approach,...

Proton transfer (PT) and methyl group transfer (MGT) occurring in small biomimetic systems, Formamide-Formamidic acid (FA-FI), and N-formyl-N-methylformamide-(E)-methyl N-formylformimidate (NMFA-NMFI) are investigated in the gas phase and in single-walled carbon nanotubes by using the density functional theory and the ONIOM approach. It is shown that PT reaction is disfavoured in single-walled ...

A highly practical and efficient preparation of pyrano[3,2-c]pyridone and pyrano[3,2-c]quinoline derivatives was developed via an ionic liquid mediated and promoted multi-component reaction of malononitrile, aldehyde, and 4-hydroxyquinolin-2(1H)-one or 4-hydroxy-6-methylpyridin-2(1H)-one. The combinatorial syntheses were achieved for the first time without applying extra activation energy at am...