Structure – odor relationships (SOR) are key issues for the synthesis of new odorant molecules. But, this relation is hard to model, due to limited understanding of olfaction phenomena and the subjectivity of odor quantity and quality as stated in Rossitier’s review (1996). Many molecular descriptors are used to correlate molecule’s odor, but no universal rules emerge in this field. In this pap...

In order to extend the applicability of non-empirical q u a n t u m chemical methods expanding delocalized orbi tals of molecules and stereoregular crystals as a l inear combina t ion of a tomic basis functions, we revive a discussion mainly held in the sixties and seventies abou t the possibility of neglecting small integral values occurring in numerical calculations of elect ronic states and ...

Using the RXTE PCA we discovered dips in the X-ray light curves of the black-hole candidate GRO J1655−40 during outburst. They are short (∼minute) and deep (down to ∼8% of the out-of-dip intensity). Similar kind of dips were found in 90 s measurements of the RXTE ASM during the same outburst. The occurrences of the dips are consistent with the optically determined orbital period, and were found...

Abstract. The tomographic imaging of arbitrary molecular orbitals via high-order harmonic generation requires that electrons recollide from one direction only. Within a semi-classical model, we show that extremely short phase-stabilized laser pulses offer control over the momentum distribution of the returning electrons. By adjusting the carrier-envelope phase, recollisions can be forced to occ...

We study the band gap in some semi-conducting polymers with two models: Hückel molecular orbital theory and the socalled free electron model. The two models are directly related to spectral theory on combinatorial and metric graphs. Our numerical results reproduce qualitatively experimental results and results from much more complex density-functional calculations. We show that several trends c...

We derive and implement the strain derivatives of the total energy of solids, i.e., the analytic stress tensor components, in an all-electron, numeric atom-centered orbital based density-functional formalism. We account for contributions that arise in the semilocal approximation (LDA/GGA) as well as in the generalized Kohn-Sham case, in which a fraction of exact exchange (hybrid functionals) is...

Background & Aims: The orbital cavity is an important anatomic structure in the face. It is in close connection with the skull, paranasal sinuses, and the nose. Precise knowledge of the orbital cavity dimensions can be helpful in the diagnosis and treatment of diseases associated with the orbital cavity. Due to the lack of adequate research on orbital size in Iran and the city of Kerman, the ai...

Density Functional Theory (DFT) calculations have been carried out using a Polarizable Continuum Model (PCM) in an attempt to investigate the electro-molecular properties of branched-chain glucoside (C14C10-D-glucoside) isomers. The results showed that αconfiguration of pyranoside form is thermodynamically the most stable, while the solution should contain much more β...