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排序方式: 共有85条查询结果,搜索用时 15 毫秒
1.
2.
Ahmad Seif Ehsan Zahedi Goodarz M. Rozbahani 《Central European Journal of Chemistry》2012,10(1):96-104
To investigate the influence of C-doping on the electrostatic structure properties in the frame work of density functional
theory (DFT), we considered beryllium monoxide nanotubes (BeONTs), consisting of 60 Be and 60 O atoms. Full geometry optimizations
are performed for all structures, i.e., all atoms are allowed to relax. Afterwards, the chemical shielding (CS) tensors are
calculated for Be-9, O-17 and C-13 nuclei in the C-doped forms and also pristine models of the (10, 0) zigzag and (5, 5) armchair
BeONTs. Formation energies indicate that C-doping of Be atom (CBe form) could be more favorable than C-doping of O atom (CO
form) in both zigzag and armchair BeONTs. Gap energies and dipole moments detected the effects of dopant in the (5, 5) armchair
models; however, those parameters did not indicate any significant changes in the C-doped (10, 0) zigzag BeONT models. The
results show that the CS values for the Be and O atoms-contributed to the Be-C bonds or those atoms close to the C-doped region-in
the CO form of BeONTs (zigzag and armchair) are changed. The same values only for the O atoms-contributed to the O-C bonds-
in the CBe form of BeONTs (zigzag and armchair) are changed. 相似文献
3.
The MP2 method in combination with the aug-cc-pVXZ (X = D and T) basis set has been carried out to examine the complexes between O3 and isostructure species of CO2, CS2 and SCO. Two, two and four minima have been located on the potential energy surfaces of O3–CO2, O3–CS2 and O3–SCO complexes, respectively. The results reveal that the stabilization of complexes should be in the order O3–CS2 > O3–SCO > O3–CO2. 相似文献
4.
Samar Beaino Peter El Hage Rodolphe Sonnier Sylvain Seif Roland El Hage 《Molecules (Basel, Switzerland)》2022,27(2)
This study highlights the synthesis of a new thermal insulating geopolymer based on the alkaline activation of fly ashes. A porous geopolymer material can be prepared without the addition of a foaming agent, using high ratio solution/ashes (activating solutions used are water, sodium or potassium hydroxide). In order to increase the porosity of the material and to make it more ecological, rice husks are incorporated into the formulation. The geopolymer materials were prepared at room temperature and dried at moderate temperature (105 °C) by a simple procedure. The microstructural characteristics of these new porous geopolymers were assessed by optical microscopy, X-ray diffraction (XRD), thermogravimetric analysis (TGA) and X-ray fluorescence (XRF). Infrared spectroscopy (FTIR) was used to confirm the geopolymerisation. The effect of the ratio solution/ashes and the percentage of the rice husk addition on thermal and mechanical analysis was evaluated. An insulating material for a solution/ashes ratio of 0.9 and a rice husk content of 15% having a λ value of 0.087 W/(m·K), a porosity of 61.4% and an Rc value of 0.1 MPa was successfully prepared. 相似文献
5.
The geometrical structure and nuclear magnetic resonance (NMR) parameters of the pristine as well as carbon, silicon and germanium-doped (10, 0) boron-nitride (BN) nanotubes have been studied using a DFT-B3LYP method for the first time. When either a Ge, C or Si atom is substituted for a single B or N in the BN nanotube, the dopant atom extends outward from the surface of the nanotube. Our results show that Ge extends more from the surface than C or Si. It was found that the NMR parameters are significantly changed for those B and N nuclei that bond directly to C, Si or a Ge dopant. The calculations were carried out using the Gaussian 03 software package. 相似文献
6.
Samira Karoune Hanen Falleh Mohamed Seif Allah Kechebar Youcef Halis Khaoula Mkadmini Mohamed Belhamra 《Natural product research》2015,29(5):452-454
This study compared phenolic contents and antioxidant activity in different organs of Acacia albida (leaves and bark) and focuses on identification of phenolic compounds of leaves by HPLC-DAD. The analysed organs exhibited differences in total polyphenol contents (100 and 59.5 mg GAE g? 1 DW). Phenolic contents of leaves were two times higher than those in bark. Ethanolic extracts exhibited good antioxidant activities with IC50 = 26 μg mL? 1 for DPPH and EC50 = 50 μg mL? 1 for FRAP. Identification by HPLC-DAD revealed the presence of nine phenolic compounds known for their high antioxidant activity. The results suggested that this species can be used as source of natural antioxidants. 相似文献
7.
Mohamad Javad Tahmasebi Birgani Fatemeh Seif Nahid Chegeni Mohamad Reza Bayatiani 《Journal of Radioanalytical and Nuclear Chemistry》2012,292(3):1367-1370
In consideration the radiological properties of materials and studying the scattering processes in atomic and nuclear physics,
the effective atomic and mass numbers is widely employed. These numbers have been calculated for any mixed or composite materials
in interaction with high energy photons (Linac in radiation therapy). A pair equation in terms of these numbers is obtained.
The first equation has been derived from the conservation of mass energy law and the second by minimizing the binding energy
from the semiempirical mass formula (Myers and Swiatecki formula) that gives a relation between atomic and mass numbers for
stable nuclei approximately. By these equations one can obtain the effective atomic and mass numbers for any compound or mixed
materials uniquely. These numbers are calculated for some materials and compared with the other studies. 相似文献
8.
New Cytotoxic Laurene‐, Cuparene‐, and Laurokamurene‐Type Sesquiterpenes from the Red Alga Laurencia obtusa 下载免费PDF全文
Rihab F. Angawi Walied M. Alarif Rehab I. Hamza Farid A. Badria Seif‐Eldin N. Ayyad 《Helvetica chimica acta》2014,97(10):1388-1395
Three new sesquiterpene alcohols, laur‐2‐ene‐3,12‐diol ( 1 ), cuparene‐3,12‐diol ( 2 ), and 8,11‐dihydro‐1‐methoxylaurokamuren‐12‐ol ( 3 ), along with one known diterpene, kahukuen‐10‐ol ( 4 ) have been isolated from the organic extract of the red alga Laurencia obtusa. The chemical structures were elucidated on the basis of spectroscopic analysis. The cytotoxicity of the isolated compounds were evaluated against three cancer cell lines, i.e., KB, HepG2, and MCF‐7. Compound 4 exhibited a wide range of cytotoxic activity against KB, HepG2, and MCF‐7 cell lines with IC50 of 0.100, 0.057, and 0.054 μm, respectively. In addition, 1 showed moderate activities towards KB and MCF‐7 cell lines with IC50 values of 0.171 and 0.184 μM , respectively and 2 exhibited a moderate activity against KB cell line at a concentration of 0.213 μg/ml. On the other hand, compound 3 exhibited no cytotoxic activity against any of the three cell lines. 相似文献
9.
10.
Communicated by G. Lallement 相似文献