نتایج جستجو برای: molecules structure

تعداد نتایج: 1719621  

Journal: :Acta Crystallographica Section A Foundations and Advances 2014

Journal: :Acta Crystallographica Section A Foundations of Crystallography 2008

Journal: :Wiley Interdisciplinary Reviews: Computational Molecular Science 2014

تقی پور آذر, یاور, جانبازی رودبالی, مهدی, ضیایی, فرهود,

In this paper, Density Functional Theory (DFT) was utilized for the calculation of the hyperfine coupling constant and the g tensor alanine radicals at different crystal temperatures. The cluster approach was used for considering the effects of crystal environment. In the cluster approach, the careful selection of the cluster size is very important for the geometry structure of alanine and the ...

L. Abedi M. Aezami S. Sabbaghi, S. Sh. Ayatollahi

Most reservoir fluids contain heavy paraffinic compounds that may precipitate as a solid or solid like material called wax if the fluid is cooled down. Wax precipitation is a phenomenon of considerable importance in oil industry. An increase in aggregation results in enhanced oil viscosity. This however causes significant negative effects on production, transportation and processing of crude oi...

Several nonpeptide small molecules were designed as potential inhibitors of HIV protease and their structures were constructed by computer-aided molecular modeling and docked iwo the active site of HIV protease. Models of the complexes of inhibitors and the HIV protease were refined using nonbonded and H-bonding terms. The refined energy of selected complexes showed that the designed inhib...

L. Abedi M. Aezami S. Sabbaghi, S. Sh. Ayatollahi

Most reservoir fluids contain heavy paraffinic compounds that may precipitate as a solid or solid like material called wax if the fluid is cooled down. Wax precipitation is a phenomenon of considerable importance in oil industry. An increase in aggregation results in enhanced oil viscosity. This however causes significant negative effects on production, transportation and processing of crude oi...

Mojtaba Mirzaeian, Peter. J Hall

Differential scanning calorimetry (DSC), temperature programmed desorption mass spectrometry (TPD-MS) and small angle neutron scattering (SANS) were used to investigate CO2 uptake by the Wyodak coal. Adsorption of carbon dioxide on Wyodak coal was studied by DSC. The exotherms evident at low temperatures are associated with the uptake of CO2 suggesting that carbon diox...

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