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Theoretical Model for Surface Forces between Cytosine and CNT(6,6-6) Nanotube: Geometry Optimization,Molecular Structure,Intermolecular Hydrogen Bond,Spectroscopic (NMR,UV/Vis,Excited State), FMO,MEP, and HOMO–LUMO Investigations |
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| Authors: | Masoome Sheikhi Shahab Siyamak Alnajjar Radwan Ahmadianarog Mahin |
| Institution: | 1.Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran ;2.Institute of Physical Organic Chemistry, National Academy of Sciences of Belarus, 220072, Minsk, Republic of Belarus ;3.Institute of Chemistry of New Materials, National Academy of Sciences of Belarus, 220141, Minsk, Republic of Belarus ;4.Belarusian State University, ISEI BSU, Minsk, Republic of Belarus ;5.Department of Chemistry, Faculty of Science, University of Benghazi, Benghazi, Libya ;6.Department of Chemistry, Malekan Branch, Islamic Azad University, Malekan, Iran ; |
| Abstract: | Russian Journal of Physical Chemistry A - In the present work, the adsorption of the molecule cytosine on carbon nanotube CNT] (6,6-6) was investigated for the first time using density functional... |
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