The nanocrystalline silicon-germanium films (Si/Ge) and Si/Ge nanotubes have low band gaps and high carrier mobility, thus offering appealing potential for absorbing gas molecules. Interaction between hydrogen molecules and bare as well as functionalized Si/Ge nanofilm and nanotube was investigated using Monte Carlo (MC) and Langevin dynamic (LD) simulation methods. It was found that the bindin...

The particle-in-a-box model was used to analyze the conjugated bonds and π electrons of several cyanine dyes. Analysis by UV-Vis spectrophotometry led to calculation of λmax values for each dye, and values were compared to electronic spectra generated with the HyperChem program. The effective box length, a, was determined for six cyanine dyes and compared to the expected geometric box length, a...

Bu çalışma kapsamında oldukça önemli biyolojik kullanım alanlarına sahip N-sübstitüe glisin ester bileşiklerinin bazı teorik (hesapsal) özellikleri HyperChem programı yardımıyla hesaplanmıştır. kullanılarak etil 9-{[(2-etoksi-2-oksoetil)amino]etil}-4-okso-3-oksa-6,9,12-triazatetradekan-14-oat (1), dietil 3,6,9,12,15-pentaazaheptadekan-1,17-dioat (2), ve 2-((6-metil-2-piridinil)amino)asetat (3) ...

Several mixed ligand Cu(II), Zn(II) complexes using (benzylidenethiourea) (obtained by the condensation of benzaldehyde and thiourea) as the primary ligand and (acetamide or thioacetamide) as an additional ligand were synthesized and characterized analytically and spectroscopically, magnetic susceptibility and molar conductance measurements, as well as by UV-Vis and IR spectroscopy. The interac...

Pyrimido[5,4-c]cinnoline and pyrimido[5,4-c]quinoline derivatives have been tested as potential intercalators. All of them embody stuctural properties alike to afford intercalating activity. Their cytotoxicity was determined on the two human leukemia cell lines, the promyelocytic HL-60 and the lymphoblastic NALM-6. The viability of cells exposed continuously to tested compounds was estimated by...

The lowest-energy conformations of four 2-chloroethylnitrososulfamides were determined using the MM+ molecular mechanics method as implemented in Hyperchem 6.0. Some of the calculated structural parameters, angles and bonds lengths were compared with the crystal structure data of N-nitroso-N-(2-chloroethyl)-N'-sulfamoyl- proline. Using MM+, AM1 and PM3 the anti conformation was predicted to be ...

El ácido elágico (AELG) es un metabolito en varias plantas y vegetales medicinales se puede encontrar libre o como parte de la molécula más compleja (elagitaninos). Esta investigación tuvo objetivo estudiar las interacciones AELG los aminoácidos (AA) tejidos humanos. software Hyperchem utilizó base para química cuántica. Se tomó teoría del coeficiente transferencia electrones (CTE). Los resulta...

a multiple linear regression model is proposed to calculate capacity factor of  analytes using structural features computed using hyperchem software. the  chemical descriptors of analytes were computed using hyperchem software and  regressed against the experimental capacity factors of analytes collected from the  literature. the absolute average percentage deviation (aard) and individual perce...

       A multiple linear regression model is proposed to calculate capacity factor of  analytes using structural features computed using HyperChem software. The  chemical descriptors of analytes were computed using HyperChem software and  regressed against the experimental capacity factors of analytes collected from the  literature. The absolute average percentage deviation (AARD) and individua...