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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 | 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 |
| 4 | 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 |
| 5 | 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 |
| 6 | 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 |
| 7 | Synthesis, crystal structures and characterization of three cadmium(II) metal–organic coordination complexes constructed from flexible bis(imidazole) and carboxybenzaldehyde ligands显示文摘 | Xiao-Li Wang Lida Hashemi Ling-Hui Tu Si-Yao Wang Yi Shen Bi-Feng Huang Hong-Ping Xiao Vahid Safarifard Ali Morsali | 2014 | Journal of Molecular Structure2014，，： | 1 |
| 8 | Structural and Electronic Properties of Cyclic Peptide-gold Nanoparticle as a Drug Delivery System显示文摘Using Au6 cluster and cyclooctaglycine model for gold nanoparticle(AuNP) and cyclic peptide(CP), twelve configurations for the functionalization of cyclic peptide-gold nanoparticle(CPAuNP) with gemcitabine(GEM) anticancer drug were investigated(CPAuNP/GEM1-12). Structural and electronic properties have been studied in gas phase and aqueous solution at M06-2 X/6-31 g(d,p). The energetic stability of CPAuNP/GEM1-12 was confirmed by the calculation of binding energies. Since the solubility of drug, CP and AuNP increases in CPAuNP/GEM1-12, cyclic peptide-gold nanoparticle could be used as an appropriate drug delivery system. Quantum molecular descriptors such as electrophilicity power and global hardness demonstrated that the reactivity of CP and GEM drug increases in CPAuNP/GEM1-12 configurations. The AIM analysis for CPAuNP/GEM1-12 indicated that the Au-L(L = H, O, F, C, N) interactions and intermolecular hydrogen bonds play important roles in this drug delivery system. All Au-Au and some of Au-L interactions are related to medium interactions. The most stable configurations are those in which GEM drug is parallel to the CPAuNP and interacts simultaneously with AuNP and CP. | KHOSHBAYAN Bahareh MORSALI Ali BOZORGMEHR Mohammad Reza | 2019 | Chinese Journal of Structural Chemistry2019，38，4： | 1 |
| 9 | Sonochemical-assisted synthesis of nano-structured indium(III) hydroxide and oxide显示文摘 | Mohammad Sadegh Yazdan Parast Ali Morsali | 2010 | Ultrasonics - Sonochemistry2010，，： | 1 |
| 10 | Direct ultrasonic- assisted synthesis of sphere-like nanocrystals of spinel Co3O4 and Mn3O4显示文摘 | Azadeh Askarinejad Ali Morsali | 2009 | Ultrasonics Sonochemistry2009，16，1： | 1 |
| 11 | Synthesis and characterization of lanthanum oxide nanoparticles from thermolysis of nanostructured supramolecular compound显示文摘 | Somaye Khanjani Ali Morsali | 2010 | Journal of Molecular Liquids2010，，： | 1 |
| 12 | A molecular dynamics study on the role of attractive and repulsive forces in internal energy internal pressure and structure of dense fluids显示文摘 | Elaheh K Goharshadi Ali Morsali G Ali Mansoori | 2007 | Chemical Physics2007，331，： | 1 |
| 13 | Syntheses of BaCO3 nanostructures by ultrasonics method 显示文摘 | ALAVI Mohammad Amin MORSALI Ali | 2008 | Ultrasonics Sonochem2008，15，1： | 1 |
| 14 | Syntheses and characterization of CdCO3 and CdO nanoparticles by using a sonochemical method 显示文摘 | ASKARINEJAD Azadeh MORSALI Ali | 2008 | Mater Lett2008，62，14： | 1 |
| 15 | Direct ultrasonic-assisted synthesis of sphere-like nanocrystals of spinel Co 3 O 4 and Mn 3 O 4显示文摘 | Azadeh Askarinejad Ali Morsali | 2008 | Ultrasonics - Sonochemistry2008，，1： | 1 |
| 16 | Quantum Chemical Studies of Host-guest Nanostructures of PAMAM Dendrimers in Drug Deliver显示文摘Using B3LYP and M06-2X functionals,eight noncovalent configurations for the adsorption of D-penicillamine drug(DPA)drug on poly(amidoamine)G0 generation dendrimer(PAMAMG0)carrier have been investigated.The quantum molecular descriptors and the binding and solvation energies were examined in aqueous solution and gas phase.The binding energies demonstrated the energetic stability of non-bonded species(PAMAMG0/DPA1-8).The solvation energies showed that solubility of DPA rises in the vicinity of PAMAMG0 carrier which is a fundamental factor for applicability of a carrier.Considering quantum molecular descriptors such as electrophilicity power and global hardness,the toxicity of DPA drug in the vicinity of PAMAMG0 carrier decreases and drug release is facilitated.The AIM analysis for all PAMAMG0/DPA1-8 structures indicated that the hydrogen and pseudo-hydrogen bonds play important roles in the functionalization of PAMAMG0 with DPA drug.The configuration in which DPA drug interacts simultaneously with two-NH2 functional groups of PAMAMG0 is the most stable configuration. | HAGHIGHI Fatemeh MORSALI Ali BOZORGMEHR Mohammad Reza BEYRAMABADI SAli | 2020 | Chinese Journal of Structural Chemistry2020，39，5： | 0 |
| 17 | Metal-organic framework-based materials as key components in electrocatalytic oxidation and reduction reactions显示文摘Studies have extensively addressed the development of electrocatalytic technologies for energy storage and conversion,fuel production,and environmental protection.Electrode processes such as different oxidation and reduction reactions play a vital and significant role in these technologies.In this regard,efficient,inexpensive,and stable electrocatalysts capable can significantly promote electrochemical reactions.Unique features of metal–organic frameworks(MOFs)such as their high porosity,tunable structure,size,and pore shape,high surface area,and redox properties have introduced them as an ideal electrocatalyst candidate.This review is thus aimed at elucidating the role of MOF-based materials(pristine,derivatives and composites)as efficient electrocatalysts in energy and sensing-related oxidation and reduction reactions such as oxygen reduction reaction(ORR),hydrogen oxidation reaction(HOR),carbon dioxide reduction reaction(CO_(2)RR),urea oxidation reaction(UOR),alcohol oxidation reaction(AOR),nitrogen reduction reaction(NRR),and glucose oxidation reaction(GOR)in advanced energy and sensing devices.Also,the structure–property relationship of the electrocatalyst was elaborated for each electrocatalytic reaction.Finally,perspectives on the potential research topics for practical use of MOF-based electrocatalysts are addressed.The present review can improve the interest in MOF-based electrocatalysts to study different oxidation and reduction reactions in energy and sensing systems. | Soheila Sanati Ali Morsali Hermenegildo García | 2023 | Journal of Energy Chemistry2023，，12： | 0 |
| 18 | Investigation into the Regiochemistry of Some Pyrazoles Derived from 1,3-Dipolar Cycloaddition of Methyl Meth- acrylate with Some Nitrilimines: A Combined Theoretical and Experimental Study显示文摘在在 situ 被产生的 dipolarophile 和某 nitrilimines 负担得起新 pyrazoles 的甲基 methacrylate 之间的 1,3-Dipolar cycloaddition。这些反应的 regiochemistry 和反应根据功能的理论(DFT ) 基于的密度被调查了反应索引和激活精力计算。被 GIAO 方法获得的 cycloadducts 的理论 13C NMR 化学移动与观察价值是可比较的。 | Bakavoli, Mehdi Moeinpour, Farid Davoodnia, Abolghasem Morsali, Ali | 2011 | Chinese Journal of Chemistry2011，29，6： | 0 |
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