نتایج جستجو برای: electron affinity energy
تعداد نتایج: 1000161 فیلتر نتایج به سال:
The morpholinium cation based ionic liquids are designed to evaluate the thermophysical, chemical reactivity, and biological activity. To estimate and design the bioactive ILs, propionate and trihalopropanoate were considered under theoretical study by Density Functional Theory (DFT). To make effect of halogens atom on anion, propionate, trifluro propionate, trichloro propionate, and tribromo p...
Electron emission from the negative electron affinity (NEA) surface of hydrogen terminated, boron doped diamond in the [100] orientation is investigated using angle resolved photoemission spectroscopy (ARPES). ARPES measurements using 16 eV synchrotron and 6 eV laser light are compared and found to show a catastrophic failure of the sudden approximation. While the high energy photoemission is f...
Density functional theory dispersion corrected (DFT-D3)calculations and molecular dynamic (MD) simulation were applied to investigate the sensing ability of four types of receptors (RCs) composed of the ortho-phenylenediamine based bis-ureas for selective complexation with the anions such as Cl–, Br–, OAC–, PhCO2–, H2PO4– and HSO4– in the gas phase and DMSO. On the basis of the data obtained fr...
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