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1.
We report on the integration of the kinematic dynamo problem in a spherical domain forced by velocity fields that are convective
fluid flows resulting from a bifurcation analysis of the spherical Bénard problem. We derive a code based on generalized spherical
harmonics that ensures a divergence-free magnetic field. We determine the growth or decay of a magnetic field in the kinematic
dynamo equation for various physically relevant velocity fields which are stationary as well as time-periodic and chaotic.
Velocity signals that are produced by heteroclinic cycles are used as an input to an energy-saturated kinematic dynamo equation
that limits the growth of the linearly unstable modes. Preliminary calculations indicate the possibility of reversals of the
magnetic field for this case of forcing.
Received 8 October 1996 and accepted 28 April 1997 相似文献
2.
An interesting question in symplectic geometry concerns whether or not a closed symplectic manifold can have a free symplectic circle action with orbits contractible in the manifold. Here we present a c-symplectic example, thus showing that the problem is truly geometric as opposed to topological. Furthermore, we see that our example is the only known example of a c-symplectic manifold having non-trivial fundamental group and Lusternik-Schnirelmann category precisely half its dimension.
3.
Using dyes of known redox potentials the specific mechanisms of dark and light potential generation is analyzed in pigmented lipid membranes. The role of the ionic and electronic conductance, as well as the redox potential gradient is specifically related to the observed open circuit voltage developed across the membrane. The results can be most easily explained by the redox electrode model. 相似文献
4.
Is there a difference between leads and drugs? A historical perspective 总被引:11,自引:0,他引:11
Oprea TI Davis AM Teague SJ Leeson PD 《Journal of chemical information and computer sciences》2001,41(5):1308-1315
To be considered for further development, lead structures should display the following properties: (1) simple chemical features, amenable for chemistry optimization; (2) membership to an established SAR series; (3) favorable patent situation; and (4) good absorption, distribution, metabolism, and excretion (ADME) properties. There are two distinct categories of leads: those that lack any therapeutic use (i.e., "pure" leads), and those that are marketed drugs themselves but have been altered to yield novel drugs. We have previously analyzed the design of leadlike combinatorial libraries starting from 18 lead and drug pairs of structures (S. J. Teague et al. Angew. Chem., Int. Ed. Engl. 1999, 38, 3743-3748). Here, we report results based on an extended dataset of 96 lead-drug pairs, of which 62 are lead structures that are not marketed as drugs, and 75 are drugs that are not presumably used as leads. We examined the following properties: MW (molecular weight), CMR (the calculated molecular refractivity), RNG (the number of rings), RTB (the number of rotatable bonds), the number of hydrogen bond donors (HDO) and acceptors (HAC), the calculated logarithm of the n-octanol/water partition (CLogP), the calculated logarithm of the distribution coefficient at pH 7.4 (LogD(74)), the Daylight-fingerprint druglike score (DFPS), and the property and pharmacophore features score (PPFS). The following differences were observed between the medians of drugs and leads: DeltaMW = 69; DeltaCMR = 1.8; DeltaRNG = DeltaHAC =1; DeltaRTB = 2; DeltaCLogP = 0.43; DeltaLogD(74) = 0.97; DeltaHDO = 0; DeltaDFPS = 0.15; DeltaPPFS = 0.12. Lead structures exhibit, on the average, less molecular complexity (less MW, less number of rings and rotatable bonds), are less hydrophobic (lower CLogP and LogD(74)), and less druglike (lower druglike scores). These findings indicate that the process of optimizing a lead into a drug results in more complex structures. This information should be used in the design of novel combinatorial libraries that are aimed at lead discovery. 相似文献
5.
Three-dimensional quantitative structure-activity relationships of steroid aromatase inhibitors 总被引:1,自引:0,他引:1
Summary Inhibition of aromatase, a cytochrome P450 that converts androgens to estrogens, is relevant in the therapeutic control of breast cancer. We investigate this inhibition using a three-dimensional quantitative structure-activity relationship (3D QSAR) method known as Comparative Molecular Field Analysis, CoMFA [Cramer III, R.D. et al., J. Am. Chem. Soc., 110 (1988) 5959]. We analyzed the data for 50 steroid inhibitors [Numazawa, M. et al., J. Med. Chem., 37 (1994) 2198, and references cited therein] assayed against androstenedione on human placental microsomes. An initial CoMFA resulted in a three-component model for log(1/Ki), with an explained variance r2 of 0.885, and a cross-validated q2 of 0.673. Chemometric studies were performed using GOLPE [Baroni, M. et al., Quant. Struct.-Act. Relatsh., 12 (1993) 9]. The CoMFA/GOLPE model is discussed in terms of robustness, predictivity, explanatory power and simplicity. After randomized exclusion of 25 or 10 compounds (repeated 25 times), the q2 for one component was 0.62 and 0.61, respectively, while r2 was 0.674. We demonstrate that the predictive r2 based on the mean activity (Ym) of the training set is misleading, while the test set Ym-based predictive r2 index gives a more accurate estimate of external predictivity. Using CoMFA, the observed differences in aromatase inhibition among C6-substituted steroids are rationalized at the atomic level. The CoMFA fields are consistent with known, potent inhibitors of aromatase, not included in the model. When positioned in the same alignment, these compounds have distinct features that overlap with the steric and electrostatic fields obtained in the CoMFA model. The presence of two hydrophobic binding pockets near the aromatase active site is discussed: a steric bulk tolerant one, common for C4, C6-alpha and C7-alpha substitutents, and a smaller one at the C6-beta region. 相似文献
6.
7.
Oprea Simona-Vasilica Bâra Adela Ifrim George Adrian 《Journal of Optimization Theory and Applications》2021,190(1):151-182
Journal of Optimization Theory and Applications - Recent advancements in the sensor industry, smart metering systems and communication technology have led to interesting electricity consumption... 相似文献
8.
Atoumane Ndiaye Alle Dioum Corneliu I. Oprea Anca Dumbrava Jeanina Lungu Adrian Georgescu Florin Moscalu Mihai A. Gîru Aboubaker Chedikh Beye Issakha Youm 《Molecules (Basel, Switzerland)》2021,26(1)
The theoretical study of chrysanthemin (cyanidin 3-glucoside) as a pigment for TiO2-based dye-sensitized solar cells (DSSCs) was performed with the GAUSSSIAN 09 simulation. The electronic spectra of neutral and anionic chrysanthemin molecules were calculated by density functional theory with B3LYP functional and DGDZVP basis set. A better energy level alignment was found for partially deprotonated molecules of chrysanthemin, with the excited photoelectron having enough energy in order to be transferred to the conduction band of TiO2 semiconductor in DSSCs. In addition, we used the raw aqueous extracts of roselle (Hibiscus sabdariffa) calyces as the source of chrysanthemin and the extracts with various pH values were tested in DSSCs. The extracts and photosensitized semiconductor layers were characterized by UV-Vis spectroscopy, and DSSCs based on raw extracts were characterized by current density-voltage measurements. 相似文献
9.
V. A. Semenov Zh. A. Kozlov L. Krachun G. Mateescu V. M. Morozov A. I. Oprea K. Oprea A. V. Puchkov 《Physics of the Solid State》2010,52(5):988-991
The temperature dependence of the frequency spectrum of tantalum in the temperature range from room temperature to 2300 K
has been studied for the first time using inelastic slow-neutron scattering. The inelastic slow-neutron scattering spectra
have been measured at different temperatures on a DIN-2PI time-of-flight spectrometer installed at the IBR-2 nuclear reactor
(Joint Institute for Nuclear Research, Dubna, Russia) with the use of a TS3000K high-temperature thermostat. From the measured
spectra, the frequency spectra of the tantalum crystal lattice have been determined at temperatures of 293, 1584, and 2300
K by the iteration method. As the temperature increases, the frequency spectrum, on the whole, is softened and the specific
features manifested themselves at room temperature are smoothed. The variations observed have been explained by the increase
in the role of the effects of vibration anharmonism at high temperatures. 相似文献
10.
Samy Chammaa Dr. Bianca Sperl Anke G. Roth Aybike Yektaoglu Steffen Renner Dr. Thorsten Berg Prof. Dr. Christoph Arenz Prof. Dr. Athanassios Giannis Prof. Dr. Tudor I. Oprea Dr. Daniel Rauh Dr. Markus Kaiser Dr. Herbert Waldmann Prof. Dr. 《Angewandte Chemie (International ed. in English)》2010,49(21):3666-3670