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| 1 | Adsorption of Folic Acid on the Single-walled Carbon Nanotubes: AIM and NBO Analyses via DFT显示文摘In the present work,the behavior of folic acid(FA) molecule adsorbed onto single-walled carbon nanotube(SWCNT) was examined using the DFT-B3LYP/6-31G* level.In order to obtain information about the binding features of SWCNT as adsorbent with FA molecule,several studies,including the structural and electronic parameters and also the Atoms in Molecules(AIM) analysis,were performed.It was observed that the FA molecule via hydrogen bond prefers to adsorb on SWCNT with adsorption energy of about-18.70 kcal/mol.The molecular orbitals(HOMO and LUMO),natural bond orbital(NBO) analysis,and density of states(DOS) plot indicated that a charge about 0.032 | e | is transferred from the FA molecule to the nanotube.After solvation energy calculations,it was found that the presence of a polar solvent causes an increase in FA adsorption on the single-walled carbon nanotube.Topological features such as electron energy density(Hc) and Laplacian of the electron density(2ρc) demonstrate partial covalent nature for H(116)…O(10) interaction in the FA/SWCNT complex.According to the calculated results,the single-walled carbon nanotubes are expected to be a potential efficient adsorbent for the adsorption of folic acid drug and also can be used as a suitable drug delivery vehicle within biological systems. | Shahla Hamedani Shahram Moradi Hossein Aghaie | 2015 | Chinese Journal of Structural Chemistry2015，34，8： | 6 |
| 2 | Molecular Structure and Theoretical Thermodynamic Study of Folic Acid Based on the Computational Approach显示文摘In our previous work, we studied the interaction of folic acid, FA, molecule with singlewalled carbon nanotube and the related binding energies with other related parameters. Now, in order to extend our study with respect to the other structural properties of folic acid molecule and its thermodynamic properties, we optimized the structures of both neutral and zwitteronic forms of this molecule by using the DFT/B3 LYP method in the gas phase and then in different solvents. In addition, the electronic properties, such as the molecular orbital study(HOMO, LUMO, PDOS, and TDOS) and geometrical structure, were investigated by the above-mentioned method with 6-31G(d) basis set. The thermodynamic properties of both neutral and zwitterionic forms of the FA molecule at different temperature have been calculated. Natural bond orbital(NBO) analysis has been done to study the stability of the molecule arising from charge delocalization. | Shahla Hamedani Hossein Aghaie | 2015 | Chinese Journal of Structural Chemistry2015，34，9： | 3 |
| 3 | Composite automated distribution system reliability model considering various automated substations 显示文摘 | Hajian-Hoseinabadi Hamze Golshan Mohamad Esmail Hamedani Shayanfar Heydar Ali | 2014 | Electrical Power and Energy Systems2014，54，： | 1 |
| 4 | Visual loss and eosinophilia after recombinant hepatitis B vaccine显示文摘 | Brezin AP Frau ML Hamedani M | 1993 | Lancet1993，342，8870： | 1 |
| 5 | Temperature control in three-network on chips using task migration 显示文摘 | HASSANP()UR N HESSABI S HAMEDANI P K | 2013 | IETComput Digit Tech2013，7，6： | 1 |
| 6 | Oscillation criteria for certain second order differentialequations显示文摘 | HAMEDANI G G KRENZ G S | 1990 | J Math Anal Appl1990，149，2： | 1 |
| 7 | Distribut edgeneration, reactive sources and network-configuration planningfor power and energy-loss reduction 显示文摘 | HAMEDANI GOLSHAN M E AREFIFAR S A | 2006 | IEE Proceedings: Generation Transmission and Distribution2006，143，2： | 1 |
| 8 | Oral Iorazepam prevents seizure during high-dose busulfan in children undergoing hematopoietic stem cell transplantation:a prospective study显示文摘 | Hamidieh AA Hamedani R Hadjibabaie M | 2010 | Pediatr Hematol Oncol2010，27，7： | 1 |
| 9 | Drugs of abuse and stress increase the expression of GluRI and NMDAR1 glutamate receptor subunits in the rat ventral tegmental area:common adaptations among cross-sensitizing agents显示文摘 | Fitzgerald LW Ortiz J Hamedani AG | 1996 | J Neurosci1996，16，： | 1 |
| 10 | Effects of acupuncture on the outcome of in vitro fertilisation and intracy- toplasmic sperm injection in women with polycystic ovarian syndrome 显示文摘 | Rashidi B H Tehrani E S Hamedani N A | 2013 | Acupunct Med2013，31，2： | 1 |
| 11 | Synthesisand structural characterization of a nickel(11)precatalyst beatinga β-triketimine ligand and study of its ethylene polymerizationperformance using response surface methods 显示文摘 | HAMEDANI N G ARABI H ZOHURI G H | 2013 | JPolym Sci Part A: Polym Chem2013，51，7： | 1 |
| 12 | Relationship between mammaglobin expression and estrogen receptor status in breast tumors 显示文摘 | Guan XF Hamedani MK Adeyinka A | 2003 | Endocrine2003，21，3： | 1 |
| 13 | Certain characterizations of the uniform distribution显示文摘 | Hamedani G G Volkmer H | 2005 | Metrika2005，61，： | 1 |
| 14 | Bruton tyrosine ki- nase is commonly overexpressed in mantle cell lymphoma and its attenuation by Ibrutinib induces apoptosis 显示文摘 | Cinar M Hamedani F Mo Z | 2013 | Leuk Res2013，37，10： | 1 |
| 15 | Identification of new human coding steroid receptor RNA activator isoforms 显示文摘 | Emberley E Huang G 3 Hamedani M K | 2003 | Bioehem Biophys Res Commun2003，301，2： | 1 |
| 16 | Relationship between mammaglobin expression and estrogen receptor status in breast tumors 显示文摘 | Guan XF Hamedani MK Adeyinka A et 81 | 2003 | Endocrine2003，21，3： | 1 |
| 17 | Distributed generation,reactive sources and network-configuration planning for power and energy-loss reduction显示文摘 | Hamedani G M E Arefifar S A | 2006 | IEEE Proceedings of Generation Transmission and Distribution2006，153，2： | 1 |
| 18 | A phase 3,randomized,double-blind,placebo-controlled study evaluating the efficacy and safety of alitretinoin(BAL4079)in the treatment of severe chronic hand eczema refractory to potent topical corticosteroid therapy显示文摘 | Fowler J F Graff O Hamedani A G | 2014 | J Drugs Dermatol2014，13，10： | 1 |
| 19 | 显示文摘 | Hamedani N F Mahjoub A R Khodadadi A A | 2011 | Sen sors and Actuators B-Chemical2011，156，2： | 1 |
| 20 | Adsorption Properties and Quantum Molecular Descriptors of the Folic Acid Drug Adsorbed onto Zigzag and Armchair Single Walled Carbon Nanotubes:DFT Simulations显示文摘The adsorption behavior of folic acid onto(5,0) zigzag and(5,5) armchair carbon nanotube(SWCNT) has been investigated using B3 LYP density functional at the 6-31G* level. The adsorption energies,molecular orbital analysis and structural changes at the adsorption site are indicative of covalent adsorption on the zigzag SWCNT surface,while the adsorption is physical on the armchair SWCNT surface. The density of states(DOS) Plot and the quantum molecular descriptors(QMD) are witness to the significant changes in the electronic properties of SWCNT systems after the attachment of adsorbed species to the tube surface. According to the calculated results,the single-walled carbon nanotubes are expected to be a potential efficient adsorbent for the adsorption of folic acid drug and also can be used as a suitable drug delivery vehicle within biological systems. | Shahla Hamedani Zahra Felegari | 2017 | Chinese Journal of Structural Chemistry2017，36，3： | 1 |
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