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101.
102.
Syed Farooq Adil Mohamed E. Assal Mohammed Rafi Shaik Mufsir Kuniyil Azhar Hashmi Mujeeb Khan Aslam Khan Muhammad Nawaz Tahir Abdulrahman Al-Warthan Mohammed Rafiq H. Siddiqui 《应用有机金属化学》2020,34(8):e5718
Graphene–metal nanocomposites have been found to remarkably enhance the catalytic performance of metal nanoparticle-based catalysts. In continuation of our previous report, in which highly reduced graphene oxide (HRG)-based nanocomposites were synthesized and evaluated, we present nanocomposites of graphene oxide (GRO) and ZnO nanoparticle-doped MnCO3 ([ZnO–MnCO3/(1%)GRO]) synthesized via a facile, straightforward co-precipitation technique. Interestingly, it was noticed that the incorporation of GRO in the catalytic system could noticeably improve the catalytic efficiency compared to a catalyst (ZnO–MnCO3) without GRO, for aerial oxidation of benzyl alcohol (BzOH) employing O2 as a nature-friendly oxidant under base-free conditions. The impacts of various reaction factors were thoroughly explored to optimize reaction conditions using oxidation of BzOH to benzaldehyde (BzH) as a model substrate. The catalysts were characterized using X-ray diffraction, thermogravimetric analysis, Fourier transform infrared spectroscopy, field-emission scanning electron microscopy, Energy dispersive X-ray spectroscopy (EDX), Brunauer-Emmett-Teller (BET), and Raman spectroscopy. The (1%)ZnO–MnCO3/(1%)GRO exhibited significant specific activity (67 mmol.g−1.hr−1) with full convversion of BzOH and >99% BzH selectivity within just 6 min. The catalytic efficiency of the (1%)ZnO–MnCO3/(1%)GRO nanocomposite was significantly better than the (1%)ZnO–MnCO3/(1%)HRG and (1%)ZnO–MnCO3 catalysts, presumably due to the existence of oxygen-possessing groups on the GRO surface and as well as a very high surface area that could have been instrumental in uniformly dispersing the active sites of the catalyst, i.e., ZnO–MnCO3. Under optimum circumstances, various kinds of alcohols were selectively transformed to respective carbonyls with full convertibility over the (1%)ZnO–MnCO3/(1%)GRO catalyst. Furthermore, the highly effective (1%)ZnO–MnCO3/(1%)GRO catalyst could be successfully reused and recycled over five consecutive runs with a marginal reduction in its performance and selectivity. 相似文献
103.
Dr. Chanchal Kumar Roy Syed Shaheen Shah Akter H. Reaz Sharmin Sultana Dr. Al-Nakib Chowdhury Dr. Shakhawat H. Firoz Dr. Md. Hasan Zahir Dr. Mohammed Ameen Ahmed Qasem Dr. Md. Abdul Aziz 《化学:亚洲杂志》2021,16(4):296-308
We demonstrate a facile efficient way to fabricate activated carbon nanosheets (ACNSs) consisting of hierarchical porous carbon materials. Simply heating banana leaves with K2CO3 produce ACNSs having a unique combination of macro-, meso- and micropores with a high specific surface area of ∼1459 m2 g−1. The effects of different electrolytes on the electrochemical supercapacitor performance and stability of the ACNSs are tested using a two-electrode system. The specific capacitance (Csp) values are 55, 114, and 190 F g−1 in aqueous 0.5 M sodium sulfate, organic 1 M tetraethylammonium tetrafluoroborate in acetonitrile, and pure ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) electrolytes, respectively. The ACNSs also shows the largest potential window of 3.0 V, the highest specific energy (59 Wh kg−1) and specific power (750 W kg−1) in [BMIM][PF6]. A mini-prototype device is prepared to demonstrate the practicality of the ACNSs. 相似文献
104.
Maheshwara Reddy Nadiveedhi Mahammad Sadik Shaik Suresh Kumar Krishnammagari Suresh Reddy Cirandur 《Journal of heterocyclic chemistry》2021,58(7):1472-1483
Multisubstituted indolylpyrazolopyrimidines were synthesized in good yields with base promoted one-pot multicomponent system from aldehyde, ketone, and indolylpyrazolamine. Milder and cost-effective conditions are the highlights of the present protocol. Among the synthesized compounds ( 4a-j ) 4b , 4c , 4e , and 4f have shown significant better in vitro antioxidant activity compared to standard ascorbic acid. 相似文献
105.
R. Trabelsi Shaik Babu H. Salhi N. Ouerfelli A. Toumi 《Physics and Chemistry of Liquids》2018,56(6):801-815
Excess molar volumes and refractive index, molar refraction deviations and isentropic compressibility changes in 1,4-dioxane + isobutyric acid binary mixtures (from 295.15 to 313.15) K. were calculated from experimental density, refractive index and sound velocity data presented in previous work. Here, these experimental values were used to test the applicability of the correlative reduced Redlich–Kister equation as well as their corresponding relative functions which are important to reduce the effect of temperature and, consequently, to reveal the effects of different types of interactions. The results of these observations have been interpreted in terms of structural effects of the solvents. The correlating equation recently proposed by Belda, has also been applied to the present system in order to assess the validity of this equation and to give thermodynamic limiting partial molar quantities interesting to evaluate solute–solvent interaction. 相似文献
106.
Bakken V Danovich D Shaik S Schlegel HB 《Journal of the American Chemical Society》2001,123(1):130-134
Molecular dynamics has been used to investigate the reaction of a series of ketyl anion radicals and alkyl halides, CH2O(*)(-) + CH3X (X = F, Cl, Br) and NCCHO(*)(-) + CH3Cl. In addition to a floppy outer-sphere transition state which leads directly to ET products, there is a strongly bound transition state that yields both electron transfer (ET) and C-alkylated (SUB(C)) products. This common transition state has significant C-- C bonding and gives ET and SUB(C) products via a bifurcation on a single potential energy surface. Branching ratios have been estimated from ab initio classical trajectory calculations. The SUB(C) products are favored for transition states with short C--C bonds and ET for long C--C bonds. ET reactivity can be observed even at short distances of r(C)(-)(C) = ca. 2.4 A as in the transition state for the reaction NCCHO(*)(-) + CH3Cl. Therefore, the ET/SUB(C) reactivity is entangled over a significant range of the C--C distance. The mechanistic significance of the molecular dynamics study is discussed. 相似文献
107.
Ben-Daniel R de Visser SP Shaik S Neumann R 《Journal of the American Chemical Society》2003,125(40):12116-12117
We have demonstrated that a polyfluorinated alcohol, 2,2,2-trifluoroethanol, solvent enables haloperoxidase type activity and the oxychlorination of arenes (benzene and its alkylated derivatives) without a metal catalyst. The polyfluorinated alcohol has a dual function; it catalyzes electrophilic chlorination of less reactive arenes by several orders of magnitude and oxidation of chloride at lower H+ concentrations. DFT calculations show that a complementary charge template in the transition state explains the catalysis of the electrophilic chlorination. 相似文献
108.
In π systems with localized double bonds, the switch from one localization pattern to another symmetry-equivalent one, and the corresponding changes in electron distribution are often considered to proceed via a delocalized transition state of higher symmetry. We present a different mechanism, according to which the double-bond localization and the concomitant charge distributions can fluctuate without change in energy and without passing through a delocalized, higher-symmetry transition state. This result is obtained within a simple, independent-electron (HMO-type) treatment. 相似文献
109.
Derat E Cohen S Shaik S Altun A Thiel W 《Journal of the American Chemical Society》2005,127(39):13611-13621
The active species, Compound I, of horseradish peroxidase (HRP) has been investigated by quantum mechanical/molecular mechanical (QM/MM) calculations using 10 different QM regions. In accord with experimental data, the lowest doublet and quartet states are found to be virtually degenerate, with two unpaired electrons on the FeO moiety and one localized on the porphyrin in an a(2u)-dominant orbital with a minor, but nonnegligible, a(1u) component. The proximal ligand appears to be imidazole rather than imidazolate. The hydrogen-bonding network around the FeO moiety (i.e., Arg38 and His42) has significant influence on the axial bonds and the spin density distribution in the FeO moiety. Including this network in the QM region was found to be essential for reproducing the experimental M?ssbauer parameters. The protein environment shapes most of the subtle features of Compound I of HRP. 相似文献
110.
M. S. Khan D. J. Schwartz N. A. Pasha A. K. Kakkar B. Lin P. R. Raithby J. Lewis 《无机化学与普通化学杂志》1992,616(10):121-124
Reaction of Pt(PnBu3)2Cl2 (1) or Pt(AsnBu32Cl2 (2) with stoichiometric amounts of 1,3,5-triethynylbenzene, [1,3,5-(H? C?C? )3C6H3] (3)yields monomeric, [1,3,5-Cl(PnBu3)2(Pt? C? C? )3C6H3] (4), [1,3,5-(C1)(AsnBu3)2Pt? C? C? 3C6H3] (5) or polymeric, {1,3,5-[(PnBu3)2Pt? C?C? ]3C6H3? )n (6), {1,3,5-[(AsnBu3)2Pt? C? C? ]3C6H3? }n (7) complexes. Treatment of (1) with (3) and 2,5-diethynyl-p-xylene,H? C? C? C6H2(CH3)2? C? C? H (8) in varying molar ratios yields a series of high molecular weight cross linked platinum metal containing polyyne copolymers. 相似文献