We present a combined electrical and modeling study to determine the tunneling electron effective mass and electron affinity for HfO2. Experimental capacitance-voltage (C-V) and current-voltage (I-V) characteristics are presented for HfO2 films deposited on Si(100) substrates by atomic layer deposition (ALD) and by electron beam evaporation (e-beam), with equivalent oxide thicknesses in the ran...

The stabilization of the pyrimidine anion by the addition of water molecules is studied experimentally using photoelectron spectroscopy of mass-selected hydrated pyrimidine clusters and computationally using quantum-mechanical electronic structure theory. Although the pyrimidine molecular anion is not observed experimentally, the addition of a single water molecule is sufficient to impart a pos...

Recently, we have proposed an approach for finding the valence anion ground state, based on the stabilization exerted by a polar solvent; the methodology used standard DFT methods and relatively inexpensive basis sets and yielded correct electron affinity (EA) values by gradually decreasing the dielectric constant of the medium. In order to address the overall performance of the new methodology...

The solvated supermolecular approach, i.e., block-localized wave function coupled with polarizable continuum model (BLW/PCM), was proposed to calculate molecular ionization potential (IP), electron affinity (EA) in the solid phase, and related electronic polarization. Via the calculations of a solvated supermolecule (5M), including four closest molecules, BLW/PCM overcomes the limitation in the...

Little is known about the higher-order structure of prespliceosomal A complexes, in which pairing of the pre-mRNA's splice sites occurs. Here, human A complexes were isolated under physiological conditions by double-affinity selection. Purified complexes contained stoichiometric amounts of U1, U2 and pre-mRNA, and crosslinking studies indicated that these form concomitant base pairing interacti...

The term electronegativity .was introduced by Linus Pauling, who characterized on the basis ofthermodynamic data from the energies of the single bonds. In present study, the Density Functional Theory(DFT) was used to calculate electronegativity of atoms. The base of calculation is similar to Pauling andMulliken methods. The results indicate that the largest value of electronegativity for Fluori...

Quantum chemical calculations, based on Density Functional Theory (DFT) method, were performed on Calix[4]arene and Polychlorinated Dibenzo-p-dioxins (PCDDs) in gas and liquid phases for comparison purposes. The simulation results show the 1,2,3,4, 6,7,8,9-octachlorodibenzo-p-dioxin (OCDD) is quite a reactive dioxin. This paper attempts to examine the possibility of dioxin adsorption by Calix[n...

a series of sorbents containing various amounts of borate groups were prepared by chemical immobilization ofp-aminoethylphenylboric acid on a copolymer- treated organosilane spacer glass plates. it was found thatbaker's yeast cells selectively adhered to these supports. yeast cells stained with procion red he-3b formeddenser and more stable layer on the copolymer-grafted supports compared onto ...

A review of the limited literature concerned with theoretical ways to predict experimentally measured redox potentials of ligands and complexes is presented. Electrochemical and related DFT studies involving series of para-substituted nitrobenzenes and -diketone bidentate ligands are discussed. New studies involving ferrocenes and bimetallic complexes (containing both rhodium and iron) are addi...