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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 | Synthesis, characterization and TL properties of SrSO_4:Dy,Tb nanocrystalline phosphor显示文摘SrSO4:Dy,Tb nanocrystalline with crystalline size in the range of 44–54 nm was prepared by co-precipitation method followed by thermal treatment and characterized by X-ray diffraction(XRD), scanning electron microscopy(SEM), energy dispersive X-ray spectroscopy(EDX) and UV-visible spectrometry. Our results provided direct evidence of incorporation of impurities into nanocrystalline SrSO4. The thermoluminescence(TL) properties of SrSO4:Dy,Tb nanocrystalline pellets irradiated with gamma rays at different doses were studied. The TL glow curve of SrSO4:Dy,Tb nanocrystalline pellets had a prominent peak at around 490 K and a small peak at around 430 K. The major peak in the TL glow curve was almost resolved from other peaks, which was analyzed using Chen's peak shape method to determine the TL kinetic parameters such as activation energy, E and kinetic order, b. The intensity of main dosimetric peak of SrSO4:Dy,Tb nanocrystalline pellets at around 490 K increased linearly with the increase in gamma dose. The TL response was linear in the range of 0.1–7 kGy. These properties made it a candidate as a dosimeter to be used for estimating the high dose of gamma rays. | Khadijeh Rezaee Ebrahim Saraee Amin Aghay Kharieky Maryam Erfani | 2014 | Journal of Rare Earths2014，32，11： | 2 |
| 4 | Soluble CD40 ligand induces human coronary artery smooth muscle cells proliferation and migration 显示文摘 | Chai H Aghaie K Zhou W | 2009 | Sur- gery2009，146，1： | 1 |
| 5 | Synchronized nasal intermittent positive pressure ventilation (SNIPPV) decreases work of breathing (WOB) in premature infants with respiratory distress syndrome (RDS) compared to nasal continuous positive airway pressure (NCPAP) 显示文摘 | Aghai ZH Saslow JG Nakhla T | 2006 | Pediatr Pulmonol2006，41，9： | 1 |
| 6 | Analysis of vascular access in hemodialysis patients:areport form a dialysis unit in casablanca显示文摘 | Ggislaine Medkouri Rachid Aghai Aabdelkbir Anabi | 2006 | Saudi J Kindney Dis Transplant2006，17，： | 1 |
| 7 | Controlledbistability by using array defect layers in one-dimensionalnonlinear photonic crystals 显示文摘 | AGHAIE M HEBRI D GHAEDZADEH A etal | 2012 | Applied Optics2012，51，13： | 1 |
| 8 | Clinical and laboratory aspects of disseminated intravascular coagulation (DIC): a study of 118 eases显示文摘 | SIEGAL T SELIGSOHN U AGHAI E | 1978 | Thromb Haemost1978，39，1： | 1 |
| 9 | Azithromycin suppresses activation of nuclear factor-kappa B and synthesis of pro-inflammatory cytokines in tracheal aspirate cells from premature infants显示文摘 | Aghai ZH Kode A Sas low JG | | 0，，： | 1 |
| 10 | Crowdsourcing con- tests: Understanding the effect of competitors' partici- pation history on their performance显示文摘 | Javadi Khasraghi H Aghaie A | 2014 | Behaviour & Information Technology2014，33，12： | 1 |
| 11 | Analysis of vascular access in hemodialysis patients: a report from a dialysis unit in casablanca显示文摘 | Ghislaine Medkouri Rachid Aghai Aabdelkbir Anabi | 2006 | Saudi J Kindney Dis Transplant2006，17，： | 1 |
| 12 | Initial sintering stage pore growth mechanism applied to the manufacture of ceramic membrane supports显示文摘 | Cavus Falamaki Mahdi Shafiee Alireza Aghaie | 2004 | Journal of the European Ceramic Society2004，24，： | 1 |
| 13 | Ant colony optimization algorithm for sto- chastic project crashing problem in PERT networks using MC sim- ulation 显示文摘 | Aghaie A Mokhtari H | 2009 | The International Journal of Advanced Manufactur- ing Technology2009，45，11： | 1 |
| 14 | Soluble CD40 ligand induces human coronary artery smooth muscle cells proliferation and migration 显示文摘 | Chai H Aghaie K Zhou W | 2009 | Surgery2009，146，1： | 1 |
| 15 | Azithro-mycin suppresses activation of nuclear factorkappa B and synthesis of pro-inflammatory cytokines in trachea] aspirate cells from premature infants 显示文摘 | AGHAI Z H KODE A SASLOW J G | 2007 | Pediatr Res2007，62，4： | 1 |
| 16 | Work of breathingusing high-flow nasal cannula in preterrn infants显示文摘 | Saslow JG Aghai ZH Nakhla TA | 2006 | J Perinatol2006，26，8： | 1 |
| 17 | Analysis of vascular access in hemodialysis patients: a report from a dialysis unit in casablanca 显示文摘 | Medkouri G Aghai R Anabi A | 2006 | Saudi J Kindney Dis Transplant2006，17，4： | 1 |
| 18 | Impact of histological chori- oamnionitis on tracheal aspirate cytokines in premature infants 显示文摘 | Aghai ZH Camacho J Saslow JG | 2012 | Am J Perinato12012，29，7： | 1 |
| 19 | In vivo assessment of the effects of ginsenoside Rb1 on intimal hyperplasia in Apo E knockout mice显示文摘 | Chai H Schultz G Aghaie K | 2010 | J Surg Res2010，162，1： | 1 |
| 20 | Stimulation of immune-competent cells in vitro by human cardiac valve-derived endothelial cells显示文摘 | Knoop C Aghai Z | 1995 | Ann Thorac Surg1995，60，2： | 1 |
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