نتایج جستجو برای: atoms in molecules theory
تعداد نتایج: 17127191 فیلتر نتایج به سال:
Background: The aim of this study was to investigate interaction between vanillin and alpha-, beta- and gamma-cyclodextrin carriers for targeted drug delivery and compare the performance between them using theoretical methods. Methods: All theoretical calculations were performed on a Intel® Core™ i5 Processors computer at Kerman University using Gaussian 09 program package (Gaussian, Inc., Wal...
We have extended the tunneling ionization model of Ammosov-Delone-Krainov ~ADK! for atoms to diatomic molecules by considering the symmetry property and the asymptotic behavior of the molecular electronic wave function. The structure parameters of several molecules needed for calculating the ionization rates using this molecular ADK model have been obtained. The theory is applied to calculate t...
Stretching and bending normal vibrations of AB2(C2v), AB3(D3h), AB4(D4h), and AB5(D3h) molecules are described by correlating the vibrational displacement vectors of the attached atoms with the standard representations of s, p and d atomic orbitals of the central atom in ABn(n=2-5) molecules. It is found that stretching and bending normal vibrations of simple molecules accord with probability...
In this study, the role of interaction of pi electrons on the strength of simultaneous σ-hole interactions (pnicogen, chalcogen and halogen bonds) is investigated using the quantum chemical calculations. X-ben||TAZ∙∙∙Y1,Y2,Y3 complexes (X = CN, F, Cl, Br, CH3 , OH and NH2, TAZ= s-triazine and Y1,Y2 and Y3 denotes PH2F, HSF, and ClF molecules) is introduced as a model. The results show that inte...
Density functional theory and Bader's atoms-in-molecules theory share the same primary ingredient: the electron density, which is the fundamental physical observable in quantum chemistry. In this paper, we elaborate on the decomposition of the Kohn-Sham molecular energy in terms of Bader's partition, discussing how Pendás' Interacting Quantum Atoms framework could be adapted to a DFT context. B...
Studing metal complexes of organic molecules has attracted great attention to explore the mechanisms charge transfer through organometallic single molecules. In this work, we investigate optoelectronic properties diphenyl - bipyridine coordination chloride transition complex. By varying in group Co, Cu, Fe, Mg, Ru and Zn atoms, demonstrate ability manipulate optical electronic system. Density f...
electrical sensitivity of a boron nitride nanotube (bnnt) was examined toward c2h5oh molecules by using density functional theory (dft) calculations . it was founding that the adsorption energy(ead) of ethanol on the pristine nanotubes is about -51.5 kj / mol, but when the nanotube has been doped with si and al atoms , the adsorption and recovery time changed and the sensitivity of nano...
the methods which are used to analyze microstrip antennas, are divited into three categories: empirical methods, semi-empirical methods and full-wave analysis. empirical and semi-empirical methods are generally based on some fundamental simplifying assumptions about quality of surface current distribution and substrate thickness. thses simplificatioms cause low accuracy in field evaluation. ful...
Interaction of pure and Vn-doped (8, 0), (12, 0) and (16, 0) boron nitride nanotubes with CO molecules was studied using B3LYP/6-311++G(d) theoretical level. Substituting V instead of B atoms, increased the reactivity of nanotube. From the results, the complex stability depends on the direction and the number of the CO molecules interacted with the nanotube. In this work, the quantum...
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