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101.
Mir Mohammad Shahroz Hemant Kumar Sharma Abdulmalik S. A. Altamimi Mubarak A. Alamri Abuzer Ali Amena Ali Safar Alqahtani Ali Altharawi Alhumaidi B. Alabbas Manal A. Alossaimi Yassine Riadi Ahmad Firoz Obaid Afzal 《Molecules (Basel, Switzerland)》2022,27(4)
The dual-specificity tyrosine phosphorylation-regulated kinase 1A (DYRK1A) is a novel, promising and emerging biological target for therapeutic intervention in neurodegenerative diseases, especially in Alzheimer’s disease (AD). The molMall database, comprising rare, diverse and unique compounds, was explored for molecular docking-based virtual screening against the DYRK1A protein, in order to find out potential inhibitors. Ligands exhibiting hydrogen bond interactions with key amino acid residues such as Ile165, Lys188 (catalytic), Glu239 (gk+1), Leu241 (gk+3), Ser242, Asn244, and Asp307, of the target protein, were considered potential ligands. Hydrogen bond interactions with Leu241 (gk+3) were considered key determinants for the selection. High scoring structures were also docked by Glide XP docking in the active sites of twelve DYRK1A related protein kinases, viz. DYRK1B, DYRK2, CDK5/p25, CK1, CLK1, CLK3, GSK3β, MAPK2, MAPK10, PIM1, PKA, and PKCα, in order to find selective DYRK1A inhibitors. MM/GBSA binding free energies of selected ligand–protein complexes were also calculated in order to remove false positive hits. Physicochemical and pharmacokinetic properties of the selected six hit ligands were also computed and related with the proposed limits for orally active CNS drugs. The computational toxicity webserver ProTox-II was used to predict the toxicity profile of selected six hits (molmall IDs 9539, 11352, 15938, 19037, 21830 and 21878). The selected six docked ligand–protein systems were exposed to 100 ns molecular dynamics (MD) simulations to validate their mechanism of interactions and stability in the ATP pocket of human DYRK1A kinase. All six ligands were found to be stable in the ATP binding pocket of DYRK1A kinase. 相似文献
102.
M. Afzal Javed Hanif M. Saleem Imtiaz Hanif Riaz Ahmed 《Journal of Radioanalytical and Nuclear Chemistry》1991,152(1):251-259
Uranium, Fe and Ti solutions have been analyzed by EDXRF spectrometry after dispensing microdroplets of the simulated solution on filter paper fixed on a scotch tape. Precision of intensity measurements has been studied and the change in intensity with concentration behaviour is observed and discussed. 相似文献
103.
Xiaojia?Guo Alexandros?Beskos Afzal?SiddiquiEmail author 《Computational Management Science》2016,13(1):63-86
Electricity industries worldwide have been restructured in order to introduce competition. As a result, decision makers are exposed to volatile electricity prices, which are positively correlated with those of natural gas in markets with price-setting gas-fired power plants. Consequently, gas-fired plants are said to enjoy a “natural hedge.” We explore the properties of such a built-in hedge for a gas-fired power plant via a stochastic programming approach, which enables characterisation of uncertainty in both electricity and gas prices in deriving optimal hedging and generation decisions. The producer engages in financial hedging by signing forward contracts at the beginning of the month while anticipating uncertainty in spot prices. Using UK energy price data from 2006 to 2011 and daily aggregated dispatch decisions of a typical gas-fired power plant, we find that such a producer does, in fact, enjoy a natural hedge, i.e., it is better off facing uncertain spot prices rather than locking in its generation cost. However, the natural hedge is not a perfect hedge, i.e., even modest risk aversion makes it optimal to use gas forwards partially. Furthermore, greater operational flexibility enhances this natural hedge as generation decisions provide a countervailing response to uncertainty. Conversely, higher energy-conversion efficiency reduces the natural hedge by decreasing the importance of natural gas price volatility and, thus, its correlation with the electricity price. 相似文献
104.
A new simple sensitive differential pulse polarographic (DPP) method was investigated for the determination of acrylamide (AA) directly in a neutral aqueous solution. The AA showed a well-defined and well-resolved peak in pure aqueous LiCl at −1.84 V in the potential range from −1.6 V to −1.97 V at nitrogen pressure of 0.5 kg cm−2. Among the various electrolytes studied, the AA showed good DPP response in the presence of LiCl and tetra methyl ammonium iodide, while it showed poor response in the presence of tetra butyl ammonium hydroxide and tetra butyl ammonium bromide due to their strong adsorption on the surface of electrode which hindered its reduction. The effect of LiCl concentration, the cyclic voltammetric response and the drop time study showed that AA exhibited an irreversible adsorptive electrochemical behavior. The good electrochemical response in pure aqueous medium suggested that hydrogen bonding might be involved which may favor the electrode reaction. Under optimized conditions, the peak current was linear in the entire concentration range from 0.2 mg L−1 to 20 mg L−1 with the correlation coefficient of R2 = 0.9998. The method showed good reproducible results with R.S.D. of 0.3% (n = 16). The detection limit (LOD) was 27 μg L−1. The influence of various interfering agents was also studied. The method was applied successfully for the quantification of AA in water samples without any interference effect from alkali metals. 相似文献
105.
Analysis at trace levels, an ideal area of application for hyphenated techniques, is steadily gaining importance. Many sample pre-concentration and clean-up methods have been hyphenated with core analytical techniques to accomplish the task of low level detection. The present article describes the state of the art of hyphenation of various techniques such as solid phase extraction, micro-solid phase extraction, dialysis, and chromatographic modalities etc. with liquid chromatography, gas chromatography, capillary electrophoresis, and spectroscopic methods. Besides, attempts have been made to address the hyphenation approach in microfluidic devices. 相似文献
106.
Lieberzeit PA Halikias K Afzal A Dickert FL 《Analytical and bioanalytical chemistry》2008,392(7-8):1405-1410
Molecular imprinting with binary mixtures of different polycyclic aromatic hydrocarbons (PAH) is a tool for design of chemically highly sensitive layers for detection of these analytes. Sensor responses increase by one order of magnitude compared with layers imprinted with one type of template. Detection limits, e.g. for pyrene, reach down to 30 ng L(-1) in water, as could be observed with a naphthalene and pyrene-imprinted polyurethane. Comparing sensor characteristics obtained by QCM and fluorescence reveals different saturation behaviours indicating that, first, single PAH molecules occupy the interaction centres followed by gradual excimer incorporation at higher concentrations finally leading to substantial quenching, when all accessible cavities are occupied. The plateau in the mass-sensitive measurements suggests that up to 80% of the cavities generated in the MIP are re-occupied. Displacement measurements between chrysene and pyrene revealed that for imprinted layers with very high pyrene sensitivities the signals of both PAH are additive, whereas in materials with lower pyrene uptake the two analytes replace each other in the interaction sites of the polymer. 相似文献
107.
Zainab R. Al‐Yasiri Klaus Gürlebeck 《Mathematical Methods in the Applied Sciences》2016,39(14):4056-4068
The p‐Laplace equation is a nonlinear generalization of the Laplace equation. This generalization is often used as a model problem for special types of nonlinearities. The p‐Laplace equation can be seen as a bridge between very general nonlinear equations and the linear Laplace equation. The aim of this paper is to solve the p‐Laplace equation for 1 < p < 2 and to find strong solutions. The idea is to apply a hypercomplex integral operator and spatial function theoretic methods to transform the p‐Laplace equation into the p‐Dirac equation. This equation will be solved iteratively by using a fixed‐point theorem. Applying operator‐theoretical methods for the p‐Dirac equation and p‐Laplace equation, the existence and uniqueness of solutions in certain Sobolev spaces will be proved. Copyright © 2016 John Wiley & Sons, Ltd. 相似文献
108.
Afzal Asif Yashawantha K. M. Aslfattahi Navid Saidur R. Abdul Razak R. K. Subbiah Ram 《Journal of Thermal Analysis and Calorimetry》2021,145(4):2129-2149
Journal of Thermal Analysis and Calorimetry - Back-propagation modeling of viscosity and shear stress of Ionic-MXene nanofluid is carried out in this work. The data for Ionic-MXene nanofluid of... 相似文献
109.
Perwez Alam Nasir Ali Siddiqui Md. Tabish Rehman Afzal Hussain Ali Akhtar Showkat R. Mir Mohamed Fahad Alajmi 《Molecules (Basel, Switzerland)》2021,26(7)
Parthenolide, a strong cytotoxic compound found in different parts of Tarchonanthus camphoratus which motivated the authors to develop an optimized microwave-assisted extraction (MEA) method using Box–Behnken design (BBD) for efficient extraction of parthenolide from the stem of T. camphoratus and its validation by high-performance thin-layer chromatography (HPTLC) and cytotoxic analysis. The optimized parameters for microwave extraction were determined as: 51.5 °C extraction temperature, 50.8 min extraction time, and 211 W microwave power. A quadratic polynomial model was found the most suitable model with R2 of 0.9989 and coefficient of variation (CV) of 0.2898%. The high values of adjusted R2 (0.9974), predicted R2 (0.9945), and signal-to-noise ratio (74.23) indicated a good correlation and adequate signal, respectively. HPTLC analyzed the parthenolide (Rf = 0.16) content in T. camphoratus methanol extract (TCME) at λmax = 575 nm and found it as 0.9273% ± 0.0487% w/w, which was a higher than expected yield (0.9157% w/w). The TCME exhibited good cytotoxicity against HepG2 and MCF-7 cell lines (IC50 = 30.87 and 35.41 µg/mL, respectively), which further supported our findings of high parthenolide content in TCME. This optimized MAE method can be further applied to efficiently extract parthenolide from marketed herbal supplements containing different Tarconanthus species. 相似文献
110.
Nisar Jan Nasir Umar Ali Ghulam Shah Afzal Farooqi Zahoor Hussain Iqbal Munawar Shah Muhammad Raza 《Cellulose (London, England)》2021,28(12):7593-7607
Cellulose - In this work we have attempted to use biomass as energy source which is abundantly available throughout the world. The work is focused on pyrolysis of sugarcane bagasse in a... 相似文献