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21.
Two-stage ignition exists in the low-temperature combustion process of n-heptane and the first-stage ignition also shows a negative temperature coefficient(NTC) phenomenon. To study key reactions and understand chemical principles affecting the first-stage ignition of n-heptane, a lumped skeletal mechanism with 62 species is obtained based on the detailed NUIGMech1.0 mechanism using the directed relation graph method assisted by sensitivity analysis and isomer lumping. The lumped mechanism shows good performance on ignition delay time under wide conditions. The study revealed that the temperature after the first-stage ignition is higher and a larger amount of fuel is consumed at lower initial temperatures. The temperature at the first-stage ignition is relatively insensitive to the initial temperature. Further sensitivity analysis and reaction path analysis carried out based on the lumped mechanism show that the decomposition of RO2 to produce alkene and HO2is the most important reaction to inhibit the first-stage ignitions. The chain branching explosion closely related to the first-stage ignition will be terminated when the rate constant for the RO2 decomposition is larger than that of the isomerization of RO2 to produce QOOH. The NTC behavior as well as other characteristics of the first-stage ignition can be rationalized from the competition between these two reactions. 相似文献
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《Indagationes Mathematicae》2022,33(3):682-717
Motivated by a search for Lie group structures on groups of Poisson diffeomorphisms, we investigate linearizability of Poisson structures of Poisson groupoids around the unit section. After extending the Lagrangian neighbourhood theorem to the setting of cosymplectic Lie algebroids, we establish that dual integrations of triangular bialgebroids are always linearizable. Additionally, we show that the (non-dual) integration of a triangular Lie bialgebroid is linearizable whenever the -matrix is of so-called cosymplectic type. The proof relies on the integration of a triangular Lie bialgebroid to a symplectic LA-groupoid, and in the process we define interesting new examples of double Lie algebroids and LA-groupoids. We also show that the product Poisson groupoid can only be linearizable when the Poisson structure on the unit space is regular. 相似文献
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Phan Quoc Khanh 《Numerical Functional Analysis & Optimization》2018,39(1):100-125
We propose a definition of a generalized type of Knaster–Kuratowski–Mazurkiewicz (KKM) mappings, called a weak T-KKM mapping, and a corresponding weak KKM property. A new extension of the Fan–Glicksberg fixed-point theorem is established. Sufficient conditions for the existence of a continuous selection, a fixed point of a composition, and a coincidence point are also provided. Then, we use the obtained results to study the existence of solutions to various optimization-related problems. Discussions and detailed examples are included as well to compare our results with existing ones and to explain their advantages in many situations. 相似文献
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Oleksandr Kramar Yuriy Skorenkyy Leonid Didukh Yuriy Dovhopyaty 《Molecular Crystals and Liquid Crystals》2018,671(1):55-66
AbstractPhenomenon of ferromagnetic ordering was for a long time associated exclusively with transition metal and rare-earth compounds. Nowadays this view is challenged by growing evidence that in molecular carbon-based systems the ferromagnetic alignment of spins can be observed as well. We have developed a microscopical model of a fulleride electronic subsystem taking into account triple orbital degeneracy of energy states within the configurational-operator approach. Using the Green function method the energy spectrum of the model has been calculated. Conditions for the ferromagnetic state stabilization have been determined. Static electrical conductivity and effective masses of current carriers in the system with orbitally degenerated energy band have been obtained. In the ground state and for low temperatures at different forms of unperturbed density of electronic states the concentration dependences of transport characteristics for less-then-half-filled lower quasiparticle subband have been calculated. 相似文献
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Domain-based local pair natural orbital methods within the correlation consistent composite approach
Ab initio composite approaches have been utilized to model and predict main group thermochemistry within 1 kcal mol−1, on average, from well-established reliable experiments, primarily for molecules with less than 30 atoms. For molecules of increasing size and complexity, such as biomolecular complexes, composite methodologies have been limited in their application. Therefore, the domain-based local pair natural orbital (DLPNO) methods have been implemented within the correlation consistent composite approach (ccCA) framework, namely DLPNO-ccCA, to reduce the computational cost (disk space, CPU (central processing unit) time, memory) and predict energetic properties such as enthalpies of formation, noncovalent interactions, and conformation energies for organic biomolecular complexes including one of the largest molecules examined via composite strategies, within 1 kcal mol−1, after calibration with 119 molecules and a set of linear alkanes. © 2019 Wiley Periodicals, Inc. 相似文献
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《Mathematische Nachrichten》2018,291(8-9):1177-1190
We introduce homogeneous Besov and Triebel–Lizorkin spaces with variable indexes. We show that their study reduces to the study of inhomogeneous variable exponent spaces and homogeneous constant exponent spaces. Corollaries include trace space characterizations and Sobolev embeddings. 相似文献