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191.
Numerical simulations are done of Langevin dynamics for a uniform-orderparameter, field-swept Landau model,= –|a/2|m
2+|b/4|m
4–mh(t) , to study hysteresis effects. The field is swept at a constant rateh(t)=h(0)+ht. The stochastic jump values of the field {hJ from an initially prepared metastable minimumm(0) are recorded, on passage to a global minimum m(). The results are: (a) The mean jump¯h
J(h) increases (hysteresis loop widens) with h, confirming a previous theoretical criterion based on rate competition between field-sweep and inverse mean first-passage time (FPT); (b) The broad jump distribution(h
J,h) is related to intrinsically large FPT fluctuations (
2–2)/
2 O(1), and can be quantitatively understood. Possible experimental tests of the ideas are indicated. 相似文献
192.
Fandong Meng Genhui Xu Baowei Wang Xinbin Ma. School of Chemical Engineering Technology Tianjin University Tianjin China . Luoyang Petrochemical Engineering Corporation Luoyang ChinaManuscript received March revised Apr 《天然气化学杂志》2002,(Z1)
This article describes a process for the synthesis of diethyl oxalate by a coupling reaction of carbon monoxide, catalyzed by palladium in the presence of ethyl nitrite. The kinetics and mechanism of the coupling and regeneration reaction are also discussed. This paper presents the results of a scale-up test of the catalyst and the process based on an a priori computer simulation. 相似文献
193.
The amplitude
0 of the interfacial free energy per unit area (or surface tension) of the body-centered-cubic Ising model is found using a direct monte carlo simulation technique. The combination
2/kBTc, where is the correlation length, is shown to agree within the precision of the simulations with a previously reported estimate for the simple cubic lattice. Evidence is also presented for the universality of the finite-size scaling amplitude for the surface tension. 相似文献
194.
In the present paper, the behavior of a single polymer chain under various solvent conditions was modeled by self-avoiding walks (SAW) with nearest neighbors attraction Δε on a simple cubic lattice. Determination of the θ-condition wasbased on the numerical results of the mean square radius of gyration and end-to-end distance. It was found that at the θtemperatue Δε/kT equals -0.27. The exponents a in the Mark-Houwink equation with different interaction parameters areconsistent with the results of experiments: under θ-condition, a = 0.5, and for a good solvent α= 0.74-0.84, respectively. 相似文献
195.
A kinetic analysis of multistep electrochemical reactions involving partial diffusion transport of intermediates between the near-electrode layer and the bulk electrolyte is performed within theory of generalized variables (theory of similarity). Dimensionless complexes (similarity criteria) that characterize such reactions are obtained, and their values corresponding to the transport of intermediates are determined.Translated from Elektrokhimiya, Vol. 41, No. 1, 2005, pp. 121–125.Original Russian Text Copyright © 2005 by Protsenko, Danilov. 相似文献
196.
Molecular dynamics simulations of hexapeptides TFDWMK and LFPWMR; the highly conserved regions of Hox proteins Hox B1 and Hox B8, respectively, are carried out starting from extended structures to investigate their conformational space in water solution. In addition, we have studied TADWMK and TADAMK, where the aromatic residues Phenylalanine and Tryptophan were successively substituted for Alanine to investigate effects from the presence/absence of aromatic amino acids and interactions between them to folding behavior. The backbone of the hexapeptides in all simulations folds to a similar conformation found in experimental studies in solution. Intramolecular, hydrophobically driven interactions between the aromatic residues and internal hydrogen bonds are found to stabilize the conformations. 相似文献
197.
水煤气变换反应的微观动力学分析──Cu基催化剂上H_2S中毒失活原因的 Monte Carlo 模拟研究 总被引:1,自引:0,他引:1
用BOCMP方法及MonteCarlo模拟技术,对H2S导致Cu基催化剂失活的原因进行了计算分析。研究结果表明,当原料气中存在H2S时,WGS反应的活化能明显高于无H2S时的活化能,随着表面H2S浓度的增大(θ=0,0.10,0.25),反应的活化能也逐渐变大(其大小比为1∶1.34∶3.3),究其原因可归结为H2S的存在使得反应物分子的吸附热减小,从而使H2O的解离吸附(WGS反应的速控步骤)活化能增大。 相似文献
198.
Kevin F. Morris Eugene J. Billiot Fereshteh H. Billiot Jordan A. Ingle Kevin B. Krause Corbin R. Lewis 《Journal of Dispersion Science and Technology》2019,40(5):716-727
Molecular dynamics (MD) simulations were used to investigate the binding of six chiral compounds to the amino acid-based molecular micelle (MM) poly-(sodium undecyl-(L)-leucine-leucine) or poly(SULL). The MM investigated is used as a chiral selector in capillary electrophoresis. The project goal was to characterize the chiral recognition mechanism in these separations and to move toward predictive models to identify the best amino acid-based MM for a given separation. Poly(SULL) was found to contain six binding sites into which chiral compounds could insert. Four sites had similar sizes, shapes, and electrostatic properties. Enantiomers of alprenolol, propranolol, 1,1′-bi-2-naphthyl-2,2′-diyl hydrogen phosphate, 1,1′-bi-2-naphthol, chlorthalidone, or lorazepam were separately docked into each binding pocket and MD simulations with the resulting intermolecular complexes were performed. Solvent-accessible surface area calculations showed the compounds preferentially associated with binding sites where they penetrated into the MM core and shielded their non-polar atoms from solvent. Furthermore, with five of the six compounds the enantiomer with the most favorable free energy of MM association also experienced the most favorable intermolecular hydrogen bonding interactions with the MM. This result suggests that stereoselective intermolecular hydrogen bonds play an important role in chiral discrimination in separations using amino acid-based MMs.GRAPHICAL ABSTRACT 相似文献
199.
Juan Primera Anwar Hasmy Thierry Woignier 《Journal of Sol-Gel Science and Technology》2003,26(1-3):671-675
We introduce a new numerical technique for the calculation of the pore size distribution in two-dimensional disordered systems. Our method is based on a triangulation technique which allows a closer measurement of pores surface without any morphological hypothesis.In this work, we focus our calculations in simulated gels. Such materials are modeled in two different conditions: by means of the Diffusion-Limited and Reaction-Limited Cluster-cluster Aggregation algorithms, DLCA and RLCA, respectively. In both situations, when the particles concentration decreases, the average pores size increases. The more compact cluster in RLCA, compared with DLCA, is consistent with the pore size distribution we have calculated. The simulated mean pore size is quantitatively in agreement with experimental data from literature. 相似文献
200.