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| 1 | Structural and Mechanistic Studies of γ-Fe2O3 Nanoparticle as Capecitabine Drug Nanocarrier显示文摘Using density functional theory,noncovalent interactions and four mechanisms of covalent functionalization of capecitabine anticancer drug onto γ-Fe_2O_3 nanoparticles have been investigated.Quantum molecular descriptors of noncovalent configurations were studied.It was specified that binding of capecitabine onto γ-Fe_2O_3 nanoparticles is thermodynamically suitable.Hardness and the gap of energy between LUMO and HOMO of capecitabine are higher than the noncovalent configurations,showing the reactivity of capecitabine increases in the presence of γ-Fe_2O_3 nanoparticles.Capecitabine can bond to γ-Fe_2O_3 nanoparticles through OH(k_1 mechanism),NH(k_2 mechanism),CO(k_3 mechanism) and F(k_4 mechanism) groups.The activation energies,activation enthalpies and activation Gibbs free energies of these reactions were calculated.It was specified that the k_1 and k_2 mechanisms are under thermodynamic control and k_3 and k_4 under kinetic control.These results could be generalized to other similar drugs. | ETEBARI Nasfin MORSALI Ali BEYRAMABADI S.Ali | 2018 | Chinese Journal of Structural Chemistry2018，37，3： | 2 |
| 2 | Mechanistic, Energetic and Structural Aspects of the Adsorption of Carmustine on the Functionalized Carbon Nanotubes显示文摘Using density functional theory, noncovalent interactions and two mechanisms of covalent functionalization of drug carmustine with functionalized carbon nanotube(CNT) have been investigated. Quantum molecular descriptors of noncovalent configurations were studied. It was specified that binding of drug carmustine with functionalized CNT is thermodynamically suitable. NTCOOH and NTCOCl can bond to the NH group of carmustine through OH(COOH mechanism) and Cl(COCl mechanism) groups, respectively. The activation energies, activation enthalpies and activation Gibbs free energies of two pathways were calculated and compared with each other. The activation parameters related to COOH mechanism are higher than those related to COCl mechanism, and therefore COCl mechanism is suitable for covalent functionalization. COOH functionalized CNT(NTCOOH) has more binding energy than COCl functionalized CNT(NTCOCl) and can act as a favorable system for carmustine drug delivery within biological and chemical systems(noncovalent). These results could be generalized to other similar drugs. | KHORRAM Rabeeh MORSALI Ali RAISSI Heidar HAKIMI Mohammad BEYRAMABADI S. Ali | 2017 | Chinese Journal of Structural Chemistry2017，36，10： | 2 |
| 3 | Catalytic performance of Mn3O4and Co3O4nanocrystals prepared by sonochemical method in epoxidation of styrene and cyclooctene显示文摘 | ASKARINEJAD A BAGHERZADEH M MORSALI A | 2010 | Applied Surface Science2010，256，22： | 1 |
| 4 | Solving unit commitment problem using a novel version of harmony search algorithm显示文摘在这上下文,新奇结构为改进和谐搜索(HS ) 算法解决联合起来的评价(UC ) 被建议问题。HS 算法由即席创作为定义客观功能获得了最佳的答案,更新并且检查操作符。在建议改进自我适应的 HS (SGHS ) 算法,二个重要控制参数被适应从简单 HS 算法到达更好的答案。这研究的客观功能由操作,启动和关闭费用组成了。证实有效性, SGHS 算法与 10, 20, 40 和 60 在系统上被测试产生单位,和获得的结果与简单 HS 算法和另外的相关工作的那些相比。 | Roozbeh MORSALI Tohid JAFARI Amirhossein GHODS Mohammad KARIMI | 2014 | Frontiers in Energy2014，8，3： | 1 |
| 5 | Catalysis Performance of Mn3O4 and Co3O4 Nanocrystals Prepared by Sonochemical Method in Exopxidation of Styrene and Cyclooctene显示文摘 | Askarinejad A Bagherzadeh M Morsali A | 2010 | Applied Surface Science2010，256，22： | 1 |
| 6 | Selective CO2capture in metal-organic frameworks with azinefunctionalized pores generated by mechanosynthesis显示文摘 | Masoomi M Y Stylianou K C Morsali A | 2014 | Crystal Growth Design2014，14，： | 1 |
| 7 | Syntheses and characterization of Mg(OH)2 and MgO nanostructures by ultrasonic meth-od显示文摘 | Alavi M A Morsali A | | 0，，： | 1 |
| 8 | Synthesis and characterization of ZnS and ZnO nanoparticles via thermal decomposition of two new synthesized One-dimensional coordination poly- mers at two different temperatures显示文摘 | Khanpour M Morsali A | 2010 | J lnorg Organomet Polyra2010，20，： | 1 |
| 9 | Sonochemical preparation of palygorskite nanoparticles 显示文摘 | DARVISHI Z MORSALI A | 2011 | Appl Clay Sci2011，51，： | 1 |
| 10 | Sonoehemical preparation of palygorskite nanoparticles 显示文摘 | Darvishi Z Morsali A | 2011 | Applied Clay Science2011，51，： | 1 |
| 11 | Applications of metal-organic coordination polymers as precursors for preparation of nano-materials显示文摘 | Masoomi MY Morsali A | 2012 | Coordination Chemistry Reviews2012，256，23： | 1 |
| 12 | Applications of metal-organic coordination polymers as precursors for preparation of nano-materials显示文摘 | Masoomi M Y Morsali A | 2012 | Coordination Chemistry Reviews2012，256，2324： | 1 |
| 13 | Sonoehemical synthesis of nanoscalemixed-ligands lead(II) coordination polymers as precursors for preparation of Pb(SO4)O and PbO nanoparticles; thermal, structural and X-ray powder diffraction studies显示文摘 | Mohammad Jafar Soltanian Fard-Jahromi Ali Morsali | 2010 | Ultrasonics Sonochemistry2010，17，： | 1 |
| 14 | Coordination polymers of lead (I]) with 4, 4-bipyridine: Syntheses and structures 显示文摘 | All Morsali Alireza Mahjoub | 2004 | Polyhedron2004，23，： | 1 |
| 15 | Ultrasound-promoted coating of silk yarn with different morphology of magnesi- um hydroxide nanostructures 显示文摘 | Khanjani Somayeh Morsali Ali | 2013 | Ultrasonics Sonochem- istry2013，20，2： | 1 |
| 16 | 查看详情显示文摘 | Morsali A Mahjoub A | | 0，，15： | 1 |
| 17 | Applications of metal-organic coordination polymers as precursors for preparation of nano-materials 显示文摘 | Masoomi M Y Morsali A | 2012 | Coord Chem Rev2012，256，2324： | 1 |
| 18 | Syntheses and Characterization of ZnII and CdII Coordination Polymers, n and n 显示文摘 | Amiri M G Ranjbar Z R Morsali A | 2006 | Solid State Sciences2006，8，： | 1 |
| 19 | Applications of metal–organic coordination polymers as precursors for preparation of nano-materials显示文摘 | Mohammad Yaser Masoomi Ali Morsali | 2012 | 2012 (23-2)2012，，23： | 1 |
| 20 | Sonochemical syntheses of a nano-sized copper(II) supramolecule as a precursor for the synthesis of copper(II) oxide nanoparticles显示文摘 | Vahid Safarifard Ali Morsali | 2011 | Ultrasonics - Sonochemistry2011，，4： | 1 |
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