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131.
Kawai Y Tsukamoto S Ito J Akimoto K Takahashi M 《Chemical & pharmaceutical bulletin》2011,59(9):1110-1116
The blockade of human ether-a-go-go-related gene (hERG) potassium channels is widely regarded as the predominant cause of drug-induced QT prolongation. The correlation analysis between the inhibition of the hERG channel (hERG inhibition) and physicochemical properties was investigated by use of in-house quinolone antibiotics as model compounds. In order to establish a simple prediction model of hERG inhibition, we focused on the comprehensible physicochemical parameters such as lipophilicity (log P) and basicity (pK(a)). At first, the risk associated with increasing log P and pK(a) was examined by statistical analysis. It was demonstrated that the risk associated with increasing log P and pK(a) by one unit, respectively, almost identically increased. Consequently, equal attention should be paid to both parameters on hERG inhibition. Next, a prediction model of hERG inhibition which was represented by log P and pK(a) was investigated. As a result, we built the stepwise discriminant prediction model which took advantage of the risk judgment by zone classification. In conclusion, the impact of log P and pK(a) on hERG inhibition was clarified relatively and quantitatively. The quantitative risk assessment established based on both parameters, was considered to be a practical and useful tool in avoiding hERG inhibition and in the rational drug design for drug discovery, especially in lead optimization. Moreover, we also carried out a trend analysis using a different derivative and demonstrated that both parameters were equally significant for hERG inhibition. 相似文献
132.
Ishizaki T Teshima K Masuda Y Sakamoto M 《Journal of colloid and interface science》2011,360(1):280-288
Alkyl- and perfluoro-phosphonic acid derived SAMs were successfully formed on Mg alloy by liquid phase method for the first time. The chemical and anticorrosive properties of the prepared SAMs on magnesium alloys were characterized using contact angle measurements, X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM), and electrochemical measurements. Water contact angle measurements revealed that the maximum advancing/receding water contact angles of n-octyl (OP: CH(3)(CH(2))(7)PO(OH)(2)), n-dodecyl (DP: CH(3)(CH(2))(11)PO(OH)(2)), n-octadecyl (ODP: CH(3)(CH(2))(17)PO(OH)(2)) phosphonic acid, and 2-(perfluorohexyl)ethyl (PFEP: CF(3)(CF(2))(5)CH(2)CH(2)PO(OH)(2)) phosphonic acid were 105.1/64.7°, 108.3/69.6°, 111.9/75.2°, and 115.2/67.4° respectively. In the case of alkylphosphonic acid SAMs (OP, DP, and ODP), the advancing and receding water contact angles increased with an increase in the preparation time. The angle-resolved XPS (AR-XPS) data revealed that the film thicknesses of the OP, DP, ODP, PFEP on Mg alloy were estimated to be 0.8, 1.2, 1.7, and 1.1 nm, respectively. The XPS O 1s data support that the phosphonic acid derived SAM is covalently bound to the oxide or hydroxide surface of the Mg alloy in a monodenate or bidenate manner. Chemical stability of the alkyl- and perfluoro-phosphonic acid modified Mg alloy surfaces was investigated using aqueous solutions at pH=4.0, 7.0, and 10.0. The contact angles of OP, DP, and PFEP modified Mg surface decreased rapidly within the first 5 min after immersion in all the aqueous solutions and were less than 20°. On the other hand, the contact angles of the ODP modified Mg alloy after immersion in aqueous solutions at pH 4, 7 and 10 for 5 min were 45.1°, 89.3,° and 85.5°, respectively. The ODP modified Mg alloy had highest chemical stability in four types of the phosphonic acid derived SAMs used in this study, indicating that the molecular density of ODP on Mg alloy would be higher than those of OP, DP, PFEP on Mg alloy. The corrosion resistance of ODP modified Mg alloy was investigated by potentiodynamic polarization curve measurements. The ODP modified Mg alloy exhibits protective properties in a solution containing Cl(-) ions compared to unmodified Mg alloy. 相似文献
133.
The rotational-state-selected CH (v = 0, J, F(i)) beam has been prepared by using an electric hexapole and applied to the crossed beam reaction of CH (v = 0, J, F(i)) + O(2) → OH (A) + CO at different O(2) beam conditions. The rotational state selected reactive cross sections of CH (RSSRCS-CH) turn out to depend remarkably on the rotational state distribution of O(2) molecules at a collision energy of ~?0.19 eV. The reactivity of CH molecules in the N = 1 rotational states (namely ∣J = 1∕2, F(2)> and ∣J = 3∕2, F(1)> states, N designates the angular momentum excluding spin) becomes strongly enhanced upon a lowering of the rotational temperature of the O(2) beam. The RSSRCS-CH in these two rotational states correlate linearly with the population of O(2) molecule in the specific K(O(2)) frame rotation number states: CH(|J = 1/2,F(2)>) with O(2)(|K(O(2)) = 1>);CH(|J = 3/2,F(1)>) with O(2)(|K(O(2)) = 3>). These linear correlations mean that the rotational-state-selected CH molecules are selectively reactive upon the incoming O(2) molecules in a specific rotational state; here, we use the term "rotationally correlated reactivity" to such specific reactivity depending on the combination of the rotational states between two molecular reactants. In addition, the steric asymmetry in the oriented CH (∣J = 1∕2,?F(2),?M = 1∕2>) + O(2) (|K(O(2)) = 1>) reaction turns out to be negligible (< ±1%). This observation supports the reaction mechanism as theoretically predicted by Huang et al. [J. Phys. Chem. A 106, 5490 (2002)] that the first step is an intermediate formation with no energy barrier in which C-atom of CH molecule attacks on one O-atom of O(2) molecule at a sideways configuration. 相似文献
134.
Dr. Tatsuya Takimoto Prof. Hideaki Sasaki Prof. Hirohito Tsue Dr. Hiroki Takahashi Prof. Alexander D. MacKerell Jr. Ayumi Nakamura Katsuya Nakano Eori Okazaki Tatsuki Betsuyaku Ryosuke Tachibana Dr. Kazuhito Hioki Dr. Ozge Yoluk Dr. Sunhwan Jo 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(5):1648-1654
A simple approach to the synthesis of heterocyclophane consisting of two 4,4’-bithiazoles has been developed in mild conditions. The heterocyclophane with two short chains was conveniently prepared by Hantzsch thiazoles synthesis using the reaction of 3-tert-butoxycarbonyl-3-azapentanethiocarboxamide with 1,4-dibromobutane-2,3-dione in methanol under reflux for only 15 min. Amino groups at the linkers of this heterocyclophane can be functionalized to give acylated and carbamate derivatives. Their properties as protein kinase inhibitors were investigated, and one of the heterocyclophanes exhibited specific anti-activity for c-mesenchymal epithelial transition factor (IC50=603 nm ), among seven types of protein kinases investigated. The computational site identification by ligand competitive saturation method was used to determine why the one heterocyclophane exhibited strong anti-activity for c-mesenchymal epithelial transition factor. 相似文献
135.
Heinz‐Georg Nothofer Andreas Meisel Tzenka Miteva Dieter Neher Michael Forster Masao Oda Günter Lieser Dessislava Sainova Akio Yasuda Donald Lupo Wolfgang Knoll Ullrich Scherf 《Macromolecular Symposia》2000,154(1):139-148
A series of 9,9‐dialkyl‐poly(fluorene‐2,7‐diyl)s containing linear and branched alkyl substituents with a Mn of up to 200000 g/mol has been synthesized. Moreover, some of the polymers were end capped with a suitable hole transport functionality, such as a triphenylamine derivative, to improve their charge transport properties and to control the molecular weight. The thermal alignment of these novel polymers on a rubbed polyimide layer led to highly anisotropic film formation with dichroic ratios (absorption parallel and perpendicular to the rubbing direction) of up to 26 in absorption and 21 in emission. 相似文献
136.
A modular symbol is the fundamental class of a totally geodesic submanifold embedded in a locally Riemannian symmetric space , which is defined by a subsymmetric space . In this paper, we consider the modular symbol defined by a semisimple symmetric pair (G,G'), and prove a vanishing theorem with respect to the -component in the Matsushima-Murakami formula based on the discretely decomposable theorem of the restriction . In particular, we determine explicitly the middle Hodge components of certain totally real modular symbols on the locally
Hermitian symmetric spaces of type IV.
Received: December 8, 1996 相似文献
137.
138.
The polymerization of acrylonitrile (AN) initiated by 1,4-dimethyl-1,4-bis(p-nitrophenyl)-2-tetrazene (Ie) was studied in dimethylformamide (DMF) at high temperature. The polymerization proceeds by a radical mechanism. The rate of polymerization is proportional to [Ie]0.64 and [AN]1.36. The overall activation energy for the polymerization is 21.5 kcal/mole within the temperature range of 115-130°C. The chain transfer of Ie was also undertaken over the temperature range of 120-135°C. The activation parameters for the decomposition of Ie at 120°C are kd = 2.78 × 10?6 sec?1, ΔH? = 40.8 kcal/mole, and ΔS? = 19.5 cal/mole-deg, respectively. 相似文献
139.
K. Oda Y. Imasaka T. Yamauchi Y. Nakane A. Endo H. Tawara Y. Yamaguchi 《Radiation measurements》2005,40(2-6):570-574
Subsequent to the proposal of a two-layer structured radiator for more efficient detection of high-energy neutrons with a plastic nuclear track detector (PNTD), its availability has been investigated both experimentally and theoretically. An inner deuterized hydrocarbon (CD2) layer adjacent to PNTD should play the role of both a radiator of deuterons recoiled there and a degrader for energetic protons recoiled in the outer layer of a CH2 material. It was found that the energy dependence of the efficiency was changed sensitively by the thickness of the CD2 layer. A best combination of CH2 and CD2 thickness was estimated under a condition of a constant total thickness. For example, the sensitivity could be flattened within 20% between about 5 and 70 MeV by using -CD2 and -CH2. 相似文献