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| 1 | DFT Investigations(Geometry Optimization, UV/Vis, FT-IR, NMR, HOMO-LUMO, FMO, MEP, NBO, Excited States) and the Syntheses of New Pyrimidine Dyes显示文摘In the present work, the molecular structures of two new synthesized dyes:(4,6-dimethylpyrimidin-2-ylamino)(5-p-tolylisoxazol-3-yl)methanol(PS-1) and N-(4,6-dimethylpyrimidin-2-yl)-5-phenylisoxazole-3-carboxamide(PS-2), have been investigated using density functional theory(DFT) in dimethylformamide(DMF) for the first time. The electronic spectra of new dyes in a DMF solvent were carried out by time dependent density functional theory(TD-DFT) method. After quantum-chemical calculations two new dyes for the optoelectronic applications were synthesized. FT-IR spectra of the title compounds are recorded and discussed. NucleusIndependent Chemical Shifts(NICS) calculations have also been carried out for the title compounds. The computed absorption spectral data of the title compounds are in good agreement with the experimental data, thus allowing an assignment of the UV spectra. The HOMO and LUMO molecular orbitals, excitation energies and oscillator strengths for the dyes have also been calculated and presented. | MASOOME Sheikhi SIYAMAK Shahab LIUDMILA Filippovich EVGENIJ Dikusar MEHRNOOSH Khaleghian | 2018 | Chinese Journal of Structural Chemistry2018，37，8： | 12 |
| 2 | Thermostable Broad Band Polarizing PVA-Film: Theoretical and Experimental Investigations显示文摘In the present work, for the first time on the basis of poly(vinyl alcohol)(PVA), 2-(4-dimethylaminostyryl)-1-ethylquinolinium iodide(quinaldine red(QR)) and trisodium(4 E)-5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)hydrazono]-3 pyrazolecarboxylate(tartrazine(T)), thermostable polarizing film in a wide range of spectra(λ_(max) = 394~511 nm) with polarization efficiency(PE) = 98% in absorption maximum and stretching degree(Rs) = 3.5 was developed. The basic spectral-polarization parameters(polarization efficiency and transmittance) of oriented colored PVA-films were measured and discussed. During the work it was found that oriented PVA-films are the phenomenon of anisotropy of thermal conductivity(λⅡ/λl). It is a very important parameter for the development of thermostable PVA-polarizing films. For the first time quantum-chemical calculations using density functional theory(DFT) approach for structural analysis and electronic spectrum of the QR were carried out via the B3 LYP/dgdzvp and TDB3 LYP/dgdzvp methods. Interpretation of absorption strips in visible region of spectrum was also reported. The excitation energies, electronic transitions and oscillator strengths for the studied structures have also been calculated(B3 LYP/dgdzvp). The NBO analysis and Mulliken atomic charges of the QR were carried out. | SIYAMAK Shahab LIUDMILA Filippovich HORA A.Almodarresiyeh MASOOME Sheikhi RAKESH Kumar | 2018 | Chinese Journal of Structural Chemistry2018，37，2： | 3 |
| 3 | Screening for Pancreatic Cancer in a High-Risk Cohort: An Eight-Year Experience显示文摘 | Wigdan Al-Sukhni Ayelet Borgida Heidi Rothenmund Spring Holter Kara Semotiuk Robert Grant Stephanie Wilson Malcolm Moore Steven Narod Kartik Jhaveri Masoom Haider Steven Gallinger | 2012 | Journal of Gastrointestinal Surgery2012，，4： | 3 |
| 4 | Diffusion-weighted MRI in cervical cancer显示文摘 | Patrick Z. McVeigh Aejaz M. Syed Michael Milosevic Anthony Fyles Masoom A. Haider | 2008 | European Radiology2008，，5： | 3 |
| 5 | 特异性适应稻作系统的稗草种群生活史特性显示文摘长期进行除草剂药效试验可能会导致田间杂草种群发生适应性进化。本研究在安徽南陵县除草剂药效试验专用稻田中采集了1个稗草种群A,并以从常规稻田采集的3个稗草种群为对照,开展同质园栽培试验。结果表明:与3个对照种群相比,A种群稗草植株的单株种子产量显著减少,种子千粒重显著增加,幼苗生长速率显著加快,结实分蘖数显著增多,生育期显著缩短;A种群稗草成株的株高、生物量及对除草剂五氟磺草胺的敏感性均显著降低。A种群稗草幼苗3~4叶期时经五氟磺草胺推荐剂量2倍量(有效成分60 g·hm^(-2))处理后,其株高、生物量及成熟种子产量(平均每株1066粒)显著降低,而抽穗期、结实分蘖数、单个总状花序的种子数及种子千粒重无显著差异。因此,种子较重、生活史周期短、植株矮小、结实分蘖多及对除草剂五氟磺草胺具有抗药性,使得A种群稗草对稻作系统具有特异适应性,应防止此类种群扩散至常规稻田。 | 廖平强 Aatiqa Masoom 毛海燕 方贤杨 霍中洋 陈国奇 | 2020 | 应用生态学报2020，31，9： | 2 |
| 6 | Antitumor and Antioxidant Activities of the New Anthraquinone Derivatives: Synthesis, DPPH, ABTS, Biological and DFT Investigations显示文摘In the given research,for the first time the molecular structures of four new anthraquinone derivatives have been predicted and investigated by using Density Functional Theory(DFT/M052X/MidiX)in water.After quantum-chemical calculations the title compounds have been synthesized.The M052X/MidiX method has been employed to obtain Bond Dissociation Enthalpy(BDE),Mulliken Charges,NBO analysis,Ionization Potential(IP),Electron Affinities(EA),HOMO and LUMO energies,Hardness(η),Softness(S),Electronegativity(μ),Electrophilic Index(ω),Electron Donating Power(ω^-),Electron Accepting Power(ω^+)and Energy Gap(Eg) in order to infer scavenging activity of the four new synthesized anthraquinone derivatives(Sm-3,Sm-4,Sm-7,Sm-10).Comparative analysis of BDE of Sm-3,4,7,10 indicates the weal antioxidant potential of these structures.These molecules have high antioxidant potential due to the planarity and formation of intramolecular hydrogen bonds.Experimental investigations establish high antioxidant and antitumor activities of the synthesized anthraquinone derivatives. | SYAMAK Shahab MASOOME Sheikhi RADWAN Alnajjar LIUDMILA Filippovich EVGENJ Dikusar | 2019 | Chinese Journal of Structural Chemistry2019，38，10： | 2 |
| 7 | Activating transcription factor 3 confers protection against ventilator induced lung injury显示文摘 | Akram A Han B Masoom H | 2010 | Am J Respir Crit Care Med2010，182，4： | 1 |
| 8 | First report on the molecular prevalence of Mycoplasma capricolum subspecies capripneumoniae (Mccp) in goats the cause of contagious caprine pleuropneumonia (CCPP) in Balochistan province of Pakistan显示文摘 | Mohammad Arif Awan Ferhat Abbas Masoom Yasinzai Robin A. J. Nicholas Shakeel Babar Roger D. Ayling Mohammad Adnan Attique Zafar Ahmed Abdul Wadood Faisal Ameer Khan | 2010 | Molecular Biology Reports2010，，7： | 1 |
| 9 | DFT Study of Physisorption Effect of the Curcumin on CNT(8,0-6) Nanotube for Biological Applications显示文摘In the given work the adsorption properties of molecule curcumin((1 E,6 E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione) on CNT(8,0-6) nanotube were investigated by the density functional theory(DFT) in the solvent water for the first time. The non-bonded interaction effects of compounds curcumin and CNT(8,0-6) nanotube on the electronic properties, UV/Vis spectra, chemical shift tensors and natural charges were determined and discussed. The electronic spectra of the compound curcumin and the complex CNT(8,0-6)/curcumin in the solvent water were calculated by time dependent density functional theory(TD-DFT) for investigation of the maximum wavelength value of molecule Curcumin before and after the non-bonded interaction with the CNT(8,0-6) nanotube and molecular orbitals involved in the formation of absorption spectrum of the complex CNT(8,0-6)/curcumin at maximum wavelength. | SIYAMAK Shahab MASOOME Sheikhi MEHRNOOSH Khaleghian IRYNA Balakhanava FATEMEH Azarakhshi | 2019 | Chinese Journal of Structural Chemistry2019，38，1： | 1 |
| 10 | Diffusion-weighted MRI in cervical cancer显示文摘 | Patrick Z. McVeigh Aejaz M. Syed Michael Milosevic Anthony Fyles Masoom A. Haider | 2008 | European Radiology2008，，5： | 1 |
| 11 | Adsorption of vanadium(V) from acidic solutions by using octylamine functionalized magnetite nanoparticles as a novel adsorbent显示文摘 | Masoome Parijaee Mohammad Noaparast Kamal Saberyan Sayyed Ziaadin Shafaie-Tonkaboni | 2014 | Korean Journal of Chemical Engineering2014，，12： | 1 |
| 12 | Modeling and optimization of methane dry reforming over Ni-Cu/Al_2O_3 catalyst using Box-Behnken design显示文摘In this work the effects of the contents of nickel(5,7.5,10 wt%)and copper(0,1,2 wt%)and reaction temperature(650,700,750°C)on the catalytic performance of Ni–Cu/Al_2O_3catalyst in methane dry reforming were evaluated using Box–Behnken design in order to optimize methane conversion,H_2/CO ratio and the catalyst deactivation.Different catalysts were prepared by co-impregnation method and characterized by XRD,BET,H_2-TPR,FESEM and TG/DTA analyses.The results revealed that copper addition improved the catalyst reducibility.Promoted catalyst with low amounts of Cu gave higher activity and stability with high resistance to coke deposition and agglomeration of active phase especially during the reaction.However catalysts with high amounts of Cu were less active and rather deactivated due to the active sites sintering as well as Ni covering by Cu-enriched phase.The optimal conditions were determined by desirability function approach as 10 wt%of Ni,0.83 wt%of Cu at 750°C.CH_4conversion of95.1%,H_2/CO ratio of 1 and deactivation of 1.4%were obtained experimentally under optimum conditions,which were in close agreement with the values predicted by the developed model. | Seyedeh Molood Masoom Nataj Seyed Mehdi Alavi Golshan Mazloom | 2018 | Journal of Energy Chemistry2018，27，5： | 1 |
| 13 | Diffusion-weighted MRI in cervical cancer显示文摘 | Patrick Z. McVeigh Aejaz M. Syed Michael Milosevic Anthony Fyles Masoom A. Haider | 2008 | European Radiology2008，，5： | 1 |
| 14 | Dynamic Contrast-Enhanced Magnetic Resonance Imaging for Localization of Recurrent Prostate Cancer After External Beam Radiotherapy显示文摘 | Masoom A. Haider Peter Chung Joan Sweet Ants Toi Kartik Jhaveri Cynthia Ménard Padraig Warde John Trachtenberg Gina Lockwood Michael Milosevic | 2008 | International Journal of Radiation Oncology Biology Physics2008，，2： | 1 |
| 15 | Comparing oxygen-sensitive MRI (BOLD R2*) with oxygen electrode measurements: A pilot study in men with prostate cancer显示文摘 | Supriya Chopra Warren D. Foltz Michael F. Milosevic Ants Toi Robert G. Bristow Cynthia Ménard Masoom A. Haider | 2009 | International Journal of Radiation Biology2009，，： | 1 |
| 16 | Determination of Glucose in Blood by Flow Injection Analysis and an Immobilized Glucose Oxidase Column 显示文摘 | MASOOM M TOWNSHEND | 1984 | Anal Chem Acta1984，166，： | 1 |
| 17 | Combined T2-weighted and diffusion-weighted MRI for localization of prostate cancer 显示文摘 | Masoom A Theodorus H Andrew J | 2007 | AJR2007，189，2： | 1 |
| 18 | Corrigendum to “Real-Time Magnetic Resonance Imaging–Guided Focal Laser Therapy in Patients with Low-Risk Prostate Cancer” [Eur Urol 2010;58:173–77]显示文摘 | Orit Raz Masoom A. Haider Sean R.H. Davidson Uri Lindner Eugen Hlasny Robert Weersink Mark R. Gertner Walter Kucharczyk Stuart A. McCluskey John Trachtenberg | 2010 | European Urology2010，，3： | 1 |
| 19 | Focal Laser Ablation for Prostate Cancer Followed by Radical Prostatectomy: Validation of Focal Therapy and Imaging Accuracy <ce:link locator='eulogo1'/>显示文摘 | Uri Lindner Nathan Lawrentschuk Robert A. Weersink Sean R.H. Davidson Orit Raz Eugen Hlasny Deanna L. Langer Mark R. Gertner Theodorus Van der Kwast Masoom A. Haider John Trachtenberg | 2010 | European Urology2010，，6： | 1 |
| 20 | Diffusion-weighted MRI in cervical cancer显示文摘 | Patrick Z. McVeigh Aejaz M. Syed Michael Milosevic Anthony Fyles Masoom A. Haider | 2008 | European Radiology2008，，5： | 1 |
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