By employing the combined Bohmian quantum formalism with the U(1) and SU(2) gauge transformations of the non-relativistic wave-function and the relativistic spinor, within the Schrödinger and Dirac quantum pictures of electron motions, the existence of the chemical field is revealed along the associate bondon particle B̶ characterized by its mass (m(B̶)), velocity (v(B̶)), charge (e(B̶)), and life-...

We report for the first time the synthesis of nonplanar epitaxial tripod nanocrystals of II-VI compounds (ZnO, ZnS, ZnSe, ZnTe, CdS, CdSe, and CdTe) on muscovite mica substrate. With CdS as a case study, we conclude via Raman spectroscopy and electron microscopy studies that the tripods, which are found to be polytypic, followed a seeded growth mechanism. The epitaxy, manifested by the in-plane...

Synthetic oligoribonucleotides have been used to probe the interaction of MS2 coat protein with the translational operator of the MS2 replicase gene. We have investigated the possible formation of a transient covalent bond between the single-stranded uridine residue, at position -5, and a cysteine side-chain on the coat protein, by the incorporation of a chemically modified residue (5-BrU) at t...

The adsorption of H₂ on LaNiO₃ was investigated using density functional theory (DFT) calculations. The adsorption sites, adsorption energy, and electronic structure of LaNiO₃(001)/H₂ systems were calculated and indicated through the calculated surface energy that the (001) surface was the most stable surface. By looking at optimized structure, adsorption energy and dissociation energy, we foun...

Bond paths and the bond critical point properties (the electron density (rho) and the Hessian of rho at the bond critical points (bcp's)) have been calculated for the bonded interactions comprising the nickel sulfide minerals millerite, NiS, vaesite, NiS(2), and heazlewoodite, Ni(3)S(2), and Ni metal. The experimental Ni-S bond lengths decrease linearly as the magnitudes of the properties each ...

Proton transfer in a phenol-amine complex dissolved in polar molecule nanoclusters is investigated. The proton transfer rates and mechanisms, as well as the solvation of the complex in the cluster, are studied using both adiabatic and nonadiabatic dynamics. The phenol-amine complex exists in ionic and covalent forms and as the size of the cluster increases the ionic form gains stability at the ...

A classification of the hydrogen fluoride H-F-bonded interactions comprising a large number of molecules has been proposed by Espinosa et al. [J. Chem. Phys. 117, 5529 (2002)] based on the ratio /Vr(c)/ / Gr(c) where /Vr(c)/ is the magnitude of the local potential-energy density and Gr(c) is the local kinetic-energy density, each evaluated at a bond critical point r(c). A calculation of the rat...

Understanding the wide variety of targeting functions imposed by the covalent attachment of ubiquitin requires molecular analyses of its interaction with binding proteins. Evidence is now available that demonstrates the importance of electrostatic and hydrophobic forces (mechanistically weak but functionally important) that provide the framework for covalent bond formation in these interactions...

Vaccinia topoisomerase forms a covalent protein-DNA intermediate at sites containing the sequence 5'-CCCTT. The T nucleotide is linked via a 3'-phosphodiester bond to Tyr-274 of the enzyme. Here, we report that the enzyme catalyzes hydrolysis of the covalent intermediate, resulting in formation of a 3'-phosphate-terminated DNA cleavage product. The hydrolysis reaction is pH-dependent (optimum p...

The adsorption of pyrazolone(HPMSP), Calix[4]-arene,Cu and Cs, on carbon nanotube(CNT) atroom temperature has been investigated using spectroscopy.Uv spectroscopy indicated that pyrazolone molecules adsorbed on carbon nanotube at roomtemperature in compared calix[4]- arene molecules adsorbed approximately same.The amount ofpyrazolone(HPMSP) adsorb 3.8. le mol/g and amount calix[4]-arene adsorbe...