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51.
Mahmoud Mirzaei Kun Harismah Elham Jafari Oğuz Gülseren Ali Shokuhi Rad 《The European Physical Journal B - Condensed Matter and Complex Systems》2018,91(1):14
Density functional theory (DFT) calculations were performed to investigate stabilities and properties for uracil (U)-functionalized carbon nanotubes (CNTs). To this aim, the optimized molecular properties were evaluated for (n, 0) models of CNTs (n = 3–16) in the original and U-functionalized forms. The results indicated that the dipole moments and energy gaps were independent of tubular diameters whereas the binding energies showed that the U-functionalization could be better achieved for n = 8–11 curvatures of (n, 0) CNTs. Further studies based on the evaluated atomic-scale properties, including quadrupole coupling constants (C Q ), indicated that the electronic properties of atoms could detect the effects of diameters variations of (n, 0) CNTs, in which the effects were very much significant for the atoms around the U-functionalization regions. Finally, the achieved results of singular U, original CNTs, and CNT-U hybrids were compared to each other to demonstrate the stabilities and properties for the U-functionalized (n, 0) CNTs. 相似文献
52.
Designing and introducing novel wheel-shaped supramolecular as host complexes with new magnetic properties is the theme of the day. So in this study, new eight binuclear chromium (III) complexes, as models of real chromium-wheel host complexes, were designed based on changing of bridged-ligands and exchange coupling constants (J) of them were calculated using the broken symmetry density functional theory approach. Substitution of fluorine ligand in fluoro-bridged model [Cr2F(tBuCO2)2(H2O)2(OH)4]?1 by halogen anions (Cl?, Br? and I? ) decreased the antiferromagnetic exchange coupling between Cr(III) centres such that by going from F? to I? the J values became more positive. In the case of hydroxo-bridged model [Cr2OH(tBuCO2)2(H2O)2(OH)4]?1, replacement of hydroxyl by methoxy anion (OMe?) strengthened the antiferromagnetic property of the complex but substitution by sulfanide (SH?) and amide (NH2?) anions weakened it and changed the nature of complexes to ferromagnetic. Because of their different magnetic properties, these new investigated complexes can be suggested as interesting synthetic targets. Also, the J value changes due to ligand substitution were evaluated and it was found that the Cr–X bond strength and partial charges of involved atoms were the most effective factors on it. 相似文献
53.
Nef‐Isocyanide ‐Based One‐pot Two‐step Three Component Dihydrobenzo[4,5]Imidazo[2,1‐b]thiazoles Synthesis
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Peiman Mirzaei Tayebeh Amanpour Soheila Naderi Ali Abolhasani Soorki 《Journal of heterocyclic chemistry》2016,53(6):1783-1786
The reactive imidoyl chloride adducts generated in situ from the reaction of isocyanide and acyl chlorides were trapped by 2‐mercaptobenzimidazoles to yield highly functionalized dihydrobenzo[4,5]imidazo[2,1‐b]thiazoles in good yields. 相似文献
54.
Mahdi Mirzaei Maede Hasanpour Reihaneh Sabbaghzadeh 《Phosphorus, sulfur, and silicon and the related elements》2016,191(10):1351-1357
A sulfonic acid functionalized ionic liquid was designed, synthesized and successfully used as a Brønsted acid catalyst for the one-pot synthesis of α-aminophosphonates containing benzothiazole at room temperature under solvent-free conditions in excellent yields. The advantages of this method are the reusability of the catalyst, high conversion, short reaction time, and simple experimental procedure. A computer modeling and docking simulation of ligand bond complexes of cyclin-dependent kinase 2 are presented. The results indicate that diethyl ((4-(dimethylamino) phenyl) ((6-nitrobenzo[d]thiazol-2-yl) amino)methyl)phosphonate was found to be the best selective inhibitor of cyclin-dependent kinase 2. 相似文献
55.
Density functional theory (DFT) calculations have been performed to investigate the availabilities and properties of boron nitride nanotubes (BNNTs) with quadrangular cross sections. To achieve the purposes, the original structure of a representative BNNT was individually decorated by the carbon and silicon atoms to make the C-BNNT and Si-BNNT models. The sp3 hybridizations were set for the C and Si atoms to make possible the formation of the quadrangular cross sections for the BNNTs. The optimized results indicated that the investigated models could be stabilized; however, they showed different properties. The atomic scale properties based on computations of quadrupole coupling constants (CQ) also approved different properties for the C-BNNT and Si-BNNT models. Moreover, the CQ parameters indicated that the properties of C-BNNT could be considered similar to the original BNNT; however, more discrepancies were observed for the Si-BNNT. 相似文献
56.
Golchoubian H Moayyedi G Fazilati H 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2012,85(1):25-30
Mixed-chelate copper(II) complexes with a general formula [Cu(acac)(diamine)]X where acac=acetylacetonate ion, diamine=N,N-dimethyl,N'-benzyl-1,2-diaminoethane and X=BPh(4)(-), PF(6)(-), ClO(4)(-) and BF(4)(-) have been prepared. The complexes were characterized on the basis of elemental analysis, molar conductance, UV-vis and IR spectroscopies. The complexes are solvatochromic and their solvatochromism were investigated by visible spectroscopy. All complexes demonstrated the positive solvatochromism and among the complexes [Cu(acac)(diamine)]BPh(4)·H(2)O showed the highest Δν(max) value. To explore the mechanism of interaction between solvent molecules and the complexes, different solvent parameters such as DN, AN, α and β using multiple linear regression (MLR) method were employed. The statistical results suggested that the DN parameter of the solvent plays a dominate contribution to the shift of the d-d absorption band of the complexes. 相似文献
57.
Ali Sharifi Mehdi Barazandeh M. Saeed Abaee Mojtaba Mirzaei 《Journal of heterocyclic chemistry》2012,49(4):933-938
A medium consisting of K2CO3 and H2O in [omim][BF4] ionic liquid (IL) was used to synthesize N‐substituted 2H‐benzo[b][1,4]oxazin‐3(4H)‐one derivatives from their corresponding o‐aminophenols and 2‐bromoalkanoates. As a result, chemoselective formation of benzoxazinones in high yields has been observed at room temperature. After the reactions and separation of the products, the IL was recovered and successfully reused in subsequent reactions without significant loss of activity. 相似文献
58.
Catalytic behaviors of Co-Mn/TiO catalysts for Fischer-Tropsch synthesis 《燃料化学学报》2012,40(12):1435-1443
The 15%(Co-Mn)/TiO2,(Co/Mn=1/6) catalyst was prepared using fusion procedure and studied for the conversion of synthesis gas to C2~4 olefins. The effects of calcination conditions and operation conditions such as the H2/CO molar feed ratio at different temperatures, gas hourly space velocity (GHSV) and total reaction pressure on the catalytic performance of catalyst were investigated. The stability of the catalyst during 150 h at optimal operation conditions (t=250 ℃ H2/CO=2/1, GHSV=1 500 h-1 and p=0.3 MPa) has been investigated. It is found that this catalyst is high stable for production C2~4 olefins. Characterizations of both precursors and calcined catalysts by powder X-ray diffraction, scanning electron microscopy (SEM), Brunauer-Emmett-Teller (BET) specific surface area measurement and thermal analysis methods such as thermal gravimetric analysis (TGA) and differential scanning calorimetry (DSC) show that the different preparation method influences the catalyst precursor structure and morphology. 相似文献
59.
A new heterogeneous nanocatalyst [MWCNTs@TEPA/Co (II)] was successfully prepared using multiwall carbon nanotubes (MWCNTs) as a suitable and efficient support for covalent anchoring of tetraethylene pentaamine (TEPA)/Co (II). The new heterogeneous catalyst was prepared through an easy and applicable method, and characterized by various techniques such as Fourier transform-infrared, thermogravimetric analysis, energy-dispersive X-ray spectroscopy, mapping, field emission-scanning electron microscopy, inductively coupled plasma-optical emission spectrometry and Brunauer−Emmett−Teller. Synthesized catalyst was used efficiently for the preparation of dihydropyrimido [4,5-b]quinolinetrione derivatives via the four-components reaction of barbituric acid, dimedone, aryl aldehyde and amines under thermal conditions. The nanostructure catalyst was easily recovered by filtration and reused several times without noticeable loss of its catalytic activity. Low amounts of catalyst (0.005 g), short reaction times and green conditions are some merits of the presented method. 相似文献
60.
Fe3O4-supported copper (II) Schiff-Base complex has been synthesized through post-modification with 1,3-phenylenediamine followed by further post-modification with salicylaldehyde and coordination with Cu(II) ion. The resulted Fe3O4@SiO2-imine/phenoxy-Cu(II) magnetic nanoparticles (MNPs) were characterized by various techniques including SEM, TEM, XRD, XPS, EDX, VSM, FT-IR, and ICP. The catalytic activity as a magnetically recyclable heterogeneous catalyst for one-pot, three-component synthesis of 2-amino-4H-chromene derivatives was examined. The catalyst is efficient in the reaction and can be recovered by magnetic separation and recycled several times without significant loss in the catalytic activity. 相似文献