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81.
本文研究一类二维非线性的广义sine-Gordon(简称SG)方程的有限差分格式.首先构造三层时间的紧致交替方向隐式差分格式,并用能量分析法证明格式具有二阶时间精度和四阶空间精度.然后应用改进的Richardson外推算法将时间精度提高到四阶.最后,数值算例证实改进后的算法在空间和时间上均达到四阶精度. 相似文献
82.
Kazuaki Z. Takahashi 《Journal of computational chemistry》2014,35(11):865-875
In our previous study (Takahashi et al., J. Chem. Theory Comput. 2012, 8, 4503), we developed the linear‐combination‐based isotropic periodic sum (LIPS) method. The LIPS method is based on the extended isotropic periodic sum theory that produces a ubiquitous interaction potential function to estimate homogeneous and heterogeneous systems. The LIPS theory also provides the procedure to design a periodic reaction field. To demonstrate this, in the present work, a novel reaction field of the LIPS method was developed. The novel reaction field was labeled LIPS‐SW, because it provides an interaction potential function with a shape that resembles that of the switch function method. To evaluate the ability of the LIPS‐SW method to describe in homogeneous and heterogeneous systems, we carried out molecular dynamics (MD) simulations of bulk water and water–vapor interfacial systems using the LIPS‐SW method. The results of these simulations show that the LIPS‐SW method gives higher accuracy than the conventional interaction potential function of the LIPS method. The accuracy of simulating water–vapor interfacial systems was greatly improved, while that of bulk water systems was maintained using the LIPS‐SW method. We conclude that the LIPS‐SW method shows great potential for high‐accuracy, high‐performance computing to allow large scale MD simulations. © 2014 Wiley Periodicals, Inc. 相似文献
83.
Building on the pioneering work of Jean-Marie André and working in the laboratory he founded, the authors have developed a code called FT-1D to make Hartree-Fock electronic structure computations for stereoregular polymers using Ewald-type convergence acceleration methods. That code also takes full advantage of all line-group symmetries to calculate only the minimal set of two-electron integrals and to optimize the computation of the Fock matrix. The present communication reports a benchmark study of the FT-1D code using polytetrafluoroethylene(PTFE) as a test case. Our results not only confirm the algorithmic correctness of the code through agreement with other studies where they are applicable, but also show that the use of convergence acceleration enables accurate results to be obtained in situations where other widely-used codes(e.g., PLH and Crystal) fail. It is also found that full attention to the line-group symmetry of the PTFE polymer leads to an increase of between one and two orders of magnitude in the speed of computation. The new code can therefore be viewed as extending the range of electronic-structure computations for stereoregular polymers beyond the present scope of the successful and valuable code Crystal. 相似文献
84.
The dependence of the metal oxidation rate on the current density and temperature of joint destruction in sodium chloride was studied. It is established that the dependence of the oxidation rate of copper is linear and generally do not differ from the dependencies established at individual oxidation of copper in the solution of sodium chloride with concentration 46.5% wt. In contrast to the oxidation rate of copper, the oxidation rate dependence of cadmium has extreme character and the oxidation rate of cadmium at its joint oxidation of copper increased in 2-3 times indicating that the mutual influence of electrodes at the electrochemical process with alternating current. Thus, the obtained dependences can predict operating electrolysis parameters a obtain copper-cadmium oxide system of the given composition. 相似文献
85.
Ratnadip De Prof. Dr. Benjamin Dietzek-Ivanšić 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(55):e202200407
Electrochemical interfaces are key structures in energy storage and catalysis. Hence, a molecular understanding of the active sites at these interfaces, their solvation, the structure of adsorbates, and the formation of solid-electrolyte interfaces are crucial for an in-depth mechanistic understanding of their function. Vibrational sum-frequency generation (VSFG) spectroscopy has emerged as an operando spectroscopic technique to monitor complex electrochemical interfaces due to its intrinsic interface sensitivity and chemical specificity. Thus, this review discusses the happy get-together between VSFG spectroscopy and electrochemical interfaces. Methodological approaches for answering core issues associated with the behavior of adsorbates on electrodes, the structure of solvent adlayers, the transient formation of reaction intermediates, and the emergence of solid electrolyte interphase in battery research are assessed to provide a critical inventory of highly promising avenues to bring optical spectroscopy to use in modern material research in energy conversion and storage. 相似文献
86.
Jakub Przybyło 《Random Structures and Algorithms》2015,47(4):776-791
Consider a simple graph G = (V,E) and its proper edge colouring c with the elements of the set {1,2,…,k}. The colouring c is said to be neighbour sum distinguishing if for every pair of vertices u, v adjacent in G, the sum of colours of the edges incident with u is distinct from the corresponding sum for v. The smallest integer k for which such colouring exists is known as the neighbour sum distinguishing index of a graph and denoted by . The definition of this parameter, which makes sense for graphs containing no isolated edges, immediately implies that , where Δ is the maximum degree of G. On the other hand, it was conjectured by Flandrin et al. that for all those graphs, except for C5. We prove this bound to be asymptotically correct by showing that . The main idea of our argument relays on a random assignment of the colours, where the choice for every edge is biased by so called attractors, randomly assigned to the vertices. © 2014 Wiley Periodicals, Inc. Random Struct. Alg., 47, 776–791, 2015 相似文献
87.
Yuki Kametani Franois Tournilhac Mitsuo Sawamoto Makoto Ouchi 《Angewandte Chemie (International ed. in English)》2020,59(13):5193-5201
Herein, we report a method to synthesize a series of alternating copolymers that consist exclusively of acrylamide units. Crucial to realizing this polymer synthesis is the design of a divinyl monomer that contains acrylate and acrylamide moieties connected by two activated ester bonds. This design, which is based on the reactivity ratio of the embedded vinyl groups, allows a “selective” cyclopolymerization, wherein the intramolecular and intermolecular propagation are repeated alternately under dilute conditions. The addition of an amine to the resulting cyclopolymers afforded two different acryl amide units, i.e., an amine‐substituted acryl amide and a 2‐hydroxy‐ethyl‐substituted acryl amide in alternating sequence. Using this method, we could furnish ten types of alternating copolymers; some of these exhibit unique properties in solution and in the bulk, which are different from those of the corresponding random copolymers, and we attributed the differences to the alternating sequence. 相似文献
88.
利用正向交流(ac)小信号方法对GaN发光二极管的电容-电压特性进行测量,可以观察到GaN发光二极管中的负电容现象。正向偏压越大,测试频率越低,负电容现象越明显。测量到的负电容现象是表象,不存在负电容;提出GaN发光二极管p-n结的结电容在特定的正向电压范围内等效于可变电容。分析可变电容对正向交流小信号响应得到:特定参数的可变电容使结电容电流相位落后于交流小信号电压相位π/2,使得在测量中表现为负电容。发现表观电容-正向电压曲线的极值点与理论模型相吻合,证明了该理论模型的正确性。 相似文献
89.
Pradeep R. Varadwaj Arpita Varadwaj Helder M. Marques Koichi Yamashita 《Molecules (Basel, Switzerland)》2022,27(5)
The phosphorus bond in chemical systems, which is an inter- or intramolecular noncovalent interaction, occurs when there is evidence of a net attractive interaction between an electrophilic region associated with a covalently or coordinately bonded phosphorus atom in a molecular entity and a nucleophile in another, or the same, molecular entity. It is the second member of the family of pnictogen bonds, formed by the second member of the pnictogen family of the periodic table. In this overview, we provide the reader with a snapshot of the nature, and possible occurrences, of phosphorus-centered pnictogen bonding in illustrative chemical crystal systems drawn from the ICSD (Inorganic Crystal Structure Database) and CSD (Cambridge Structural Database) databases, some of which date back to the latter part of the last century. The illustrative systems discussed are expected to assist as a guide to researchers in rationalizing phosphorus-centered pnictogen bonding in the rational design of molecular complexes, crystals, and materials and their subsequent characterization. 相似文献
90.
Xu Bing Cai Guanghui 《高校应用数学学报(英文版)》2007,22(3):316-324
A maximal inequality for the partial sum of NA sequence is constructed.By using this inequality the complete convergence rates in the strong laws for a class of dependent random variables for weighted sums are discussed.The results obtained extend the results of Liang(1999, 2000). 相似文献