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排序方式: 共有139条查询结果,搜索用时 15 毫秒
61.
S. Paneerselvam W. A. Samad R. Venkatesh K. W. Song R. F. El-Hajjar R. E. Rowlands 《Experimental Mechanics》2017,57(1):129-142
This paper demonstrates the ability to determine the individual full-field components of stress, strain and displacement in finite asymmetrical engineering structures from recorded values of a single displacement component while not necessitating differentiation of the measured displacement data; a process which can be ill-conditioned and adversely influenced by data noise and quality. While the present approach of processing recorded displacements with a stress function is not new, previous cases have been restricted to symmetrical scenarios. Full-field displacements are measured here using the digital image correlation (DIC) method. As well as satisfying load equilibrium, the experimental results agree with those predicted using the finite element method (FEM). 相似文献
62.
Rahul D. Jawarkar Praveen Sharma Neetesh Jain Ajaykumar Gandhi Nobendu Mukerjee Aamal A. Al-Mutairi Magdi E. A. Zaki Sami A. Al-Hussain Abdul Samad Vijay H. Masand Arabinda Ghosh Ravindra L. Bakal 《Molecules (Basel, Switzerland)》2022,27(15)
ALK tyrosine kinase ALK TK is an important target in the development of anticancer drugs. In the present work, we have performed a QSAR analysis on a dataset of 224 molecules in order to quickly predict anticancer activity on query compounds. Double cross validation assigns an upward plunge to the genetic algorithm–multi linear regression (GA-MLR) based on robust univariate and multivariate QSAR models with high statistical performance reflected in various parameters like, fitting parameters; R2 = 0.69–0.87, F = 403.46–292.11, etc., internal validation parameters; Q2LOO = 0.69–0.86, Q2LMO = 0.69–0.86, CCCcv = 0.82–0.93, etc., or external validation parameters Q2F1 = 0.64–0.82, Q2F2 = 0.63–0.82, Q2F3 = 0.65–0.81, R2ext = 0.65–0.83 including RMSEtr < RMSEcv. The present QSAR evaluation successfully identified certain distinct structural features responsible for ALK TK inhibitory potency, such as planar Nitrogen within four bonds from the Nitrogen atom, Fluorine atom within five bonds beside the non-ring Oxygen atom, lipophilic atoms within two bonds from the ring Carbon atoms. Molecular docking, MD simulation, and MMGBSA computation results are in consensus with and complementary to the QSAR evaluations. As a result, the current study assists medicinal chemists in prioritizing compounds for experimental detection of anticancer activity, as well as their optimization towards more potent ALK tyrosine kinase inhibitor. 相似文献
63.
Rahul D. Jawarkar Ravindra L. Bakal Nobendu Mukherjee Arabinda Ghosh Magdi E. A. Zaki Sami A. AL-Hussain Aamal A. Al-Mutairi Abdul Samad Ajaykumar Gandhi Vijay H. Masand 《Molecules (Basel, Switzerland)》2022,27(15)
Using 84 structurally diverse and experimentally validated LSD1/KDM1A inhibitors, quantitative structure–activity relationship (QSAR) models were built by OECD requirements. In the QSAR analysis, certainly significant and understated pharmacophoric features were identified as critical for LSD1 inhibition, such as a ring Carbon atom with exactly six bonds from a Nitrogen atom, partial charges of lipophilic atoms within eight bonds from a ring Sulphur atom, a non-ring Oxygen atom exactly nine bonds from the amide Nitrogen, etc. The genetic algorithm–multi-linear regression (GA-MLR) and double cross-validation criteria were used to create robust QSAR models with high predictability. In this study, two QSAR models were developed, with fitting parameters like R2 = 0.83–0.81, F = 61.22–67.96, internal validation parameters such as Q2LOO = 0.79–0.77, Q2LMO = 0.78–0.76, CCCcv = 0.89–0.88, and external validation parameters such as, R2ext = 0.82 and CCCex = 0.90. In terms of mechanistic interpretation and statistical analysis, both QSAR models are well-balanced. Furthermore, utilizing the pharmacophoric features revealed by QSAR modelling, molecular docking experiments corroborated with the most active compound’s binding to the LSD1 receptor. The docking results are then refined using Molecular dynamic simulation and MMGBSA analysis. As a consequence, the findings of the study can be used to produce LSD1/KDM1A inhibitors as anticancer leads. 相似文献
64.
Najeeb Ur Rehman Mohd Nazam Ansari Abdul Samad Wasim Ahmad 《Molecules (Basel, Switzerland)》2022,27(4)
Fenchone is a bicyclic monoterpene found in a variety of aromatic plants, including Foeniculum vulgare and Peumus boldus, and is used in the management of airways disorders. This study aimed to explore the bronchodilator effect of fenchone using guinea pig tracheal muscles as an ex vivo model and in silico studies. A concentration-mediated tracheal relaxant effect of fenchone was evaluated using isolated guinea pig trachea mounted in an organ bath provided with physiological conditions. Sustained contractions were achieved using low K+ (25 mM), high K+ (80 mM), and carbamylcholine (CCh; 1 µM), and fenchone inhibitory concentration–response curves (CRCs) were obtained against these contractions. Fenchone selectively inhibited with higher potency contractions evoked by low K+ compared to high K+ with resultant EC50 values of 0.62 mg/mL (0.58–0.72; n = 5) and 6.44 mg/mL (5.86–7.32; n = 5), respectively. Verapamil (VRP) inhibited both low and high K+ contractions at similar concentrations. Pre-incubation of the tracheal tissues with K+ channel blockers such as glibenclamide (Gb), 4-aminopyridine (4-AP), and tetraethylammonium (TEA) significantly shifted the inhibitory CRCs of fenchone to the right towards higher doses. Fenchone also inhibited CCh-mediated contractions at comparable potency to its effect against high K+ [6.28 mg/mL (5.88–6.42, n = 4); CCh] and [6.44 mg/mL (5.86–7.32; n = 5); high K+]. A similar pattern was obtained with papaverine (PPV), a phosphodiesterase (PDE), and Ca2+ inhibitor which inhibited both CCh and high K+ at similar concentrations [10.46 µM (9.82–11.22, n = 4); CCh] and [10.28 µM (9.18–11.36; n = 5); high K+]. However, verapamil, a standard Ca2+ channel blocker, showed selectively higher potency against high K+ compared to CCh-mediated contractions with respective EC50 values of 0.84 mg/mL (0.82–0.96; n = 5) 14.46 mg/mL (12.24–16.38, n = 4). The PDE-inhibitory action of fenchone was further confirmed when its pre-incubation at 3 and 5 mg/mL potentiated and shifted the isoprenaline inhibitory CRCs towards the left, similar to papaverine, whereas the Ca2+ inhibitory-like action of fenchone pretreated tracheal tissues were authenticated by the rightward shift of Ca2+ CRCs with suppression of maximum response, similar to verapamil, a standard Ca2+ channel blocker. Fenchone showed a spasmolytic effect in isolated trachea mediated predominantly by K+ channel activation followed by dual inhibition of PDE and Ca2+ channels. Further in silico molecular docking studies provided the insight for binding of fenchone with Ca2+ channel (−5.3 kcal/mol) and K+ channel (−5.7), which also endorsed the idea of dual inhibition. 相似文献
65.
M. M. Taqui Khan S. A. Samad M. R. H. Siddiqui H. C. Bajaj G. Ramachandraiah 《Polyhedron》1991,10(23-24)
The interaction of molecular hydrogen with [Rh(PPh3)3]+ (1a) “immobilized” in the interlamellar spaces of montmorillonite resulted in the formation of a monohydrido complex, [RhIIH(PPh3)3] (2a), characterized by electrochemical data of the clay-loaded electrode, IR, EPR and hydrogen absorption studies. Heterogenized homogeneous catalytic hydrogenation of cyclohexene catalysed by 1a was investigated in the temperature range 283–313 K. The order of reaction with respect to cyclohexene and hydrogen concentration is fractional and first order with respect to catalyst concentration. Thermodynamic parameters ΔH0 and ΔS0 corresponding to the formation of the monohydrido species were found to be 18 kcal mol−1 and 61 e.u., respectively. The activation enthalpy, ΔH‡, and entropy, ΔS‡, for the hydrogenation of cyclohexene by the RhII—H complex in clay are more negative by about 2 kcal mol−1 and 7 e.u. compared to Wilkinson's catalyst, RhCl(PPh3)3 (1), in homogeneous solution. 相似文献
66.
An organic‐inorganic composite electrode was prepared by the sol‐gel method. For this purpose the carbon composite electrode (CCE) was modified with copper hexacyanoferrate (CuHCF). The CuHCF‐CCE was prepared by two methods. In one method CCE was prepared in one step and in another method the electrode was prepared in a two‐step process. The electrochemical behavior of the CuHCF modified electrode was studied by cyclic voltammetry; the modified electrode shows a pair of peaks with a surface‐confined characteristic in a 0.1 M phosphate buffer (pH 7) with K+ cation, as a supporting electrolyte. The CuHCF‐CCE showed electrocatalytic activity toward oxidation of Dopamine (DA). The kinetics of the catalytic reaction was investigated by using chronoamperometry. The average value of the rate constant for catalytic reaction and the diffusion coefficient were calculated. At a 0.85 V potential under hydrodynamic conditions (stirred solution), the oxidation current is proportional to the dopamine concentration, and the calibration plot was linear over the concentration range of 5‐85 μM. 相似文献
67.
Lilian Cristina Trevizan Dário Santos Jr. Ricardo Elgul Samad Nilson Dias Vieira Jr. Cassiana Seimi Nomura Lidiane Cristina Nunes Iolanda Aparecida Rufini Francisco José Krug 《Spectrochimica Acta Part B: Atomic Spectroscopy》2008
Laser induced breakdown spectroscopy (LIBS) has become an analytical tool for the direct analysis of a large variety of materials in order to provide qualitative and/or quantitative information. However, there is a lack of information for LIBS analysis of agricultural and environmental samples. In this work a LIBS system has been evaluated for the determination of macronutrients (P, K, Ca, Mg) in pellets of vegetal reference materials. An experimental setup was designed by using a Nd:YAG laser operating at 1064 nm and an Echelle spectrometer with ICCD detector. The plasma temperature was estimated by Boltzmann plots and instrumental parameters such as delay time, lens-to-sample distance and pulse energy were evaluated. Certified reference materials as well as reference materials were used for analytical calibrations of P, K, Ca, and Mg. Most results of the direct analysis of plant samples by LIBS were in reasonable agreement with those obtained by ICP OES after wet acid decomposition. 相似文献
68.
Seyed Mohammad Vahdat Robabeh Baharfar Akbar Heydari Samad Khaksar 《Tetrahedron letters》2008,49(46):6501-6504
A new and highly flexible procedure is described for the synthesis of α-amino- and α-hydroxy phosphonates. In the presence of a catalytic amount of oxalic acid (10 mol %), trimethyl phosphite reacts with aldehydes or imines (generated in situ from an aldehyde and an amine) to yield the corresponding coupled products in good yield. 相似文献
69.
Abbas Shockravi Ali Yousefi Samad Bavili Tabrizi Masoomeh Zakeri Ebrahim Abouzari‐Lotf Hashem Sharghi 《Journal of heterocyclic chemistry》2008,45(2):319-322
70.
O. El Samad C. Ardisson M. Hussonnois G. Ardisson 《Journal of Radioanalytical and Nuclear Chemistry》1992,164(3):171-182
233U -decay was reinvestigated using a radiochemically purified source and high efficiency HPGe coaxial detectors; the lowenergy -spectrum was also measured using a LEPS detector. The energy and intensity values of one hundred sixty three -lines were determined, from which forty eight are newly reported with respect to the last study of Canty et al. A revised229Th level scheme was built, using the Ritz combination principle, in which nine levels are newly observed, at 371.3, 381.8, 465.5, 569.2, 584.9, 605.1, 620.8, 656.9 and 749.9 keV. 相似文献