We present the results of calculations of surface relaxations, energetics, and bonding properties for CaTiO3 001 and 011 surfaces using a hybrid description of exchange and correlation. We consider both CaO and TiO2 terminations of the nonpolar 001 surface and Ca, TiO, and O terminations of the polar 011 surface. On the 001 surfaces, we find that all upper-layer atoms relax inward on the CaO-te...

Compared with abstract pure mathematical representation of a system and rough engineering drawings, the concept of bond graphs provide us a unique graphical view based on energy interactions among different domains. Bond graphs sit in the middle between equation sets and schematic block graphs, combining most of the advantages from both. The bond graph approach has already been shown to be effe...

In the present paper we have theoretically predicted the physical parameters viz. coordination number, constraints, glass transition temperature, fraction of floppy modes, number of lone pair electrons, bond energy, cohesive energy, heat of atomization, ionicity, metallicity and mean bond energy for (Se70Ge30)100-xBix (0<x<8) glassy alloys. It has been found that average heat of atomization and...

We used the density functional theory to evaluate the suitability of nitrenium ions and trivalent boron ligands as analogues of N-heterocyclic carbenes in ruthenium-based metathesis catalysts. We demonstrate that these analogues induce only minor structural changes in Hoveyda-Grubbs-like precatalysts, but have major impact on precatalyst initiation. Nitrenium ion-modified precatalysts are chara...

For surface analyses of semiconductor devices and various functional materials, it has become indispensable to analyze valence states at nanometer scale due to the rapid developments of nanotechnology. Since a method for microscopic mapping dependent on the chemical bond states has not been established so far, we have developed a photoelectron emission microscopy (PEEM) system combined with syn...

An analytical form connecting the energy shift of Raman modes directly to the bonding identities (order, nature, length, energy) of a specimen and the response of the bonding identities to the applied stimuli of temperature and pressure was presented for a deeper understanding of the atomistic origin of the ZnO Raman shift. Theoretical reproduction based on the BOLS correlation theory [Sun, C. ...

In this research, structural and electronic properties of ZnCdn-1Ten clusters (n=1-10) have been studied by formalism of density functional theory and using the projector augmented wave within local density approximation. The structural properties (such as bond length/angle and coordination number), electronic and optical properties (such as binding energy, Kohn-Sham spect...

Double bond locations in fatty acids can be determined from characteristic charge-remote fragmentation patterns of alkali metal-adducted fatty acids following high energy collision activated dissociation (CAD). With low energy CAD, several chemical derivatization methods, including ozonization, epoxidation, and hydroxylation, have been used to generate characteristic fragments. However, high en...

In dynamic force spectroscopy, a (bio-)molecular complex is subjected to a steadily increasing force until the chemical bond breaks. Repeating the same experiment many times results in a broad distribution of rupture forces, whose quantitative interpretation represents a formidable theoretical challenge. In this study we address the situation that more than a single molecular bond is involved i...

Exfoliation of multilayered materials has led to an abundance of new two-dimensional (2D) materials and to their fabrication by other means. These materials have shown exceptional promise for many applications. In a similar fashion, we can envision starting with crystalline polymeric (multichain) materials and exfoliate single-chain, one-dimensional (1D) materials that may also prove useful. We...