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31.
32.
在分析当前省属工科院校教育以能力为导向培养目标完成实施过程中遇到国际化困难问题的基础上,以青岛大学材料学科为例,提出了基于国际化产科教融合实训平台的教学模式改革举措,并经过实践验证证实其切实可行。包括:充分整合校内外材料学科整体资源,建立了国际化的产科教深度融合实训平台,构建了高效的国际化产科教深度融合协同育人实训平台动态管理运行机制;以实训平台为依托实现师资队伍、教学内容、教学模式、科研等全方位的国际化改革;基于国际化产教研融合实训平台的教学模式改革的实践收到显著成效,对全国省属高等院校理工学科专业建设国际化改革的推广有较好的示范作用。 相似文献
33.
We present a method for computing classical Newtonian trajectories that minimize the path length or transit time from reactant
to product. Our approach is based on a generalization of the fast-marching method, which allows us to construct the solution
of the Hamilton-Jacobi equation for the action that optimizes the desired quantity. The resulting “reactive paths” can be
interpreted as reaction coordinates but, unlike more conventional choices, they contain dynamical information about the chemical
system of interest. 相似文献
34.
35.
Jean-Claude Yakoubsohn 《Numerical Algorithms》1994,6(1):63-88
We give a practical version of the exclusion algorithm for localizing the zeros of an analytic function and in particular of a polynomial in a compact of . We extend the real exclusion algorithm to a Jordan curve and give a method which excludes discs without any zero. The result of this algorithm is a set of discs arbitrarily small which contains the zeros of the analytic function. 相似文献
36.
Taking a typical local and industry-orientated applied chemistry major as an example with focusing on the major changes in the form and content of the petrochemical industry, the way to reform the core curriculum system and teaching contents is presented. Based on the changing tendency of refinement of the petrochemical industry, a complete curriculum system with distinctive industry characteristics is set up according to the principles of the emerging engineering education (3E) with several reasonable suggestions. A new model for the construction of a 3E major in chemistry-related majors is suggested. It is a good reference for the construction of curriculum systems for other local and industry-orientated colleges who want to make 3E reform. 相似文献
37.
Summary A numerically stable and well-parallelizable curve variational algorithm is described for determining tangent curves of vector fields between two given stationary points. In particular, the method is suitable for finding reaction paths and saddle points on potential energy hypersurfaces (PHS). The stability of the procedure is illustrated by an artificial mathematical function, showing phases of following the reaction on the PHS.Dedicated to Professor Zoltán G. Szabó, the great teacher and scientist in reaction kinetics and in many other fields of physical chemistry, on his 84th birthday. 相似文献
38.
The evidence for the stabilizing nature of the H–H bonding in planar biphenyl is succinctly reviewed. The stabilizing nature
of the H–H bonding is revealed through a comparison of the atomic energy of every atom in planar biphenyl with the same atom
in the twisted equilibrium structure. It is shown that the barrier to rotation via the planar transition state is the net
resultant of a stabilisation of the four ortho-hydrogen atoms (by 8 kcal/mol each), a stabilisation of the two para-carbon atoms (by 3 kcal/mol each) and by the dominant destabilisation of the two carbon atoms joining the two rings—the two
junction carbon atoms—(by 22 kcal/mol each). The energetic stabilisation of the four ortho-hydrogen atoms is further shown to be in large proportion due to the formation of the hydrogen–hydrogen interatomic surface.
Furthermore, neither the “bond order” between the two junction carbon atoms nor the total electron delocalisation between
the two rings exhibit a significant change in going from the planar to the twisted equilibrium geometry. These findings are
in contrast with the classical view of a balance between “steric non-bonded repulsion” and better electron delocalisation
as a function of the twist dihedral angle. Similar conclusions have been recently reached by Pacios and Gómez through a study
of the electrostatic potential at the position of the hydrogen nuclei.
We dedicate this article to Professor TM Krygowski on the occasion of his 70th birthday wishing him a long and productive
life. 相似文献
39.
P.V. Pogodin A.A. Lagunin D.A. Filimonov M.C. Nicklaus V.V. Poroikov 《SAR and QSAR in environmental research》2019,30(10):759-773
ABSTRACTExisting data on structures and biological activities are limited and distributed unevenly across distinct molecular targets and chemical compounds. The question arises if these data represent an unbiased sample of the general population of chemical-biological interactions. To answer this question, we analyzed ChEMBL data for 87,583 molecules tested against 919 protein targets using supervised and unsupervised approaches. Hierarchical clustering of the Murcko frameworks generated using Chemistry Development Toolkit showed that the available data form a big diffuse cloud without apparent structure. In contrast hereto, PASS-based classifiers allowed prediction whether the compound had been tested against the particular molecular target, despite whether it was active or not. Thus, one may conclude that the selection of chemical compounds for testing against specific targets is biased, probably due to the influence of prior knowledge. We assessed the possibility to improve (Q)SAR predictions using this fact: PASS prediction of the interaction with the particular target for compounds predicted as tested against the target has significantly higher accuracy than for those predicted as untested (average ROC AUC are about 0.87 and 0.75, respectively). Thus, considering the existing bias in the data of the training set may increase the performance of virtual screening. 相似文献
40.