Spectrophores are novel descriptors that are calculated from the three-dimensional atomic properties of molecules. In our current implementation, the atomic properties that were used to calculate spectrophores include atomic partial charges, atomic lipophilicity indices, atomic shape deviations and atomic softness properties. This approach can easily be widened to also include additional atomic...

Adsorption of NO2 molecule on pristine and N-doped TiO2 anatase nanoparticles have been studied using the density functional theory (DFT) technique. The structural properties (such as bond lengths and bond angles) and the electronic properties (such as density of states, band structures and atomic partial charges) have been computed for considered nanoparticles. The result...

There are only a handful reports about the sensor systems having the ability of detecting the existence of the noble gases. Chemical reluctance of these gaseous species causes them to have no chemical interactions like hydrogen bonding with the chemically designed nano-sized sensors. Noble gasses usually have no atomic charges nor do change the total polarity of the molecular sensor systems. Th...

Helium droplets provide the possibility to study phenomena at the very low temperatures at which quantum mechanical effects are more pronounced and fewer quantum states have significant occupation probabilities. Understanding the migration of either positive or negative charges in liquid helium is essential to comprehend charge-induced processes in molecular systems embedded in helium droplets....

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The effective fractional charges like 17/4 or 19/4 are explained by our angular momentum theory. These fractions do not arise from odd-denominator rule. Due to same spin polarization for both of these along the magnetic field, these states are not the particlehole conjugates. The idea of clustering first introduced in cond-mat/0303309 has been extended to atomic clusters which explain the oscil...

Theoretical self-consistent field molecular orbital calculations indicate that the hydroxyguanidinium ion can dissociate in alkaline or neutral medium by the loss of the hydroxyl proton, leading to the formation of a strong nucleophilic agent which can attack a positive receptor in enzymes, acting in this way as an antitumor and an antiviral agent. Geometry optimization, total energies, and net...

We use atomic force microscopy to measure electron addition spectra of individual Au nanoparticles that exhibit Coulomb blockade at room temperature. The cantilever tip charges individual nanoparticles supported on an ultra-thin NaCl film via single-electron tunneling from the metal back electrode. The tunneling is detected by measuring frequency shift and damping of the oscillating cantilever....

Department of Chemistry, Southern Metho USA. E-mail: [email protected] Center for Drug Discovery, Design, and University, Dallas, TX 75275-0314, USA Laboratory of Prognostic Radiology, Pre-c Radiology, UT Southwestern Medical Center Hockaday School, Dallas, TX 75229, USA Department of Biological Sciences, Southern 0314, USA † Electronic supplementary information procedures, characterization of c...

2014 We present the results of the calculation of the electronic structure of impurities (Ti, V, Cr, Mn, Co, Ni, Cu) diluted in ferromagnetic iron obtained by the method of linear combination of « muffin-tin » orbitals in the atomic sphere approximation (LMTO-ASA). The local moments and the hyperfine fields on the impurity and the electronic specific heat coefficient charges are compared with t...