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991.
N. M. Vitkovskaya V. B. Kobychev E. Yu. Larionova B. A. Trofimov 《Russian Chemical Bulletin》1999,48(1):35-41
The pathways of migration of the multiple bond in propene and propyne molecules involving the hydroxide ion were investigated
by theab initio (RHF/6-31+G* and MP2/6-31+G*) methods. Stationary points corresponding to stable complexes between the molecules under study and the hydroxide ion and
between corresponding carbanions and water molecule were found on the potential energy surfaces of the proton transfer reactions.
In the presence of hydroxide ion, migration of the multiple bond can occur by an “intramolecular” mechanism of the proton
transfer involving the proton of hydroxide ion bound in the complex with propene or propyne molecule. For the propene system,
such a mechanism seems to be quite realistic and more preferable energetically than a traditional two-stage mechanism with
a passage of the proton into the medium. For the system with the triple bond, an equal expenditure of energy is required to
follow any mechanism (without taking into account the effects of solvation and the interaction with a cation), whereas the
formation of the stable [H2C=C=CH·H2O]− complex can prevent further transformations.
For Part 1, see Ref. 1.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 1, pp. 35–41, January, 1999. 相似文献
992.
A detailed quantitative analysis of particle events observed in Charge Coupled Devices (CCDs) requires the knowledge of particle detection properties of the employed CCDs such as the detection threshold for energy deposition, efficiency for different kinds of radiation and the relation between the signal and the deposited energy inside the sensitive volume. For this purpose the CCD-chip was described by a simple geometrical model containing the effective thicknesses of the p-n semiconductor junctions dj and a covering dead layer dT above them as parameters. The corresponding geometrical quantities were experimentally estimated to be 1.3 μm and 0.9 μm respectively by using different kinds of radiation. 相似文献
993.
The emerging technology in net-zero building and smart grids drives research moving from centralized operation decisions on a single building to decentralized decisions on a group of buildings, termed a building cluster which shares energy resources locally and globally. However, current research has focused on developing an accurate simulation of single building energy usage which limits its application to building clusters as scenarios such as energy sharing and competition cannot be modeled and studied. We hypothesize that the study of energy usage for a group of buildings instead of one single building will result in a cost effective building system which in turn will be resilient to power disruption. To this end, this paper develops a decision model based on a building cluster simulator with each building modeled by energy consumption, storage and generation sub modules. Assuming each building is interested in minimizing its energy cost, a bi-level operation decision framework based on a memetic algorithm is proposed to study the tradeoff in energy usage among the group of buildings. Two additional metrics, measuring the comfort level and the degree of dependencies on the power grid are introduced for the analysis. The experimental result demonstrates that the proposed framework is capable of deriving the Pareto solutions for the building cluster in a decentralized manner. The Pareto solutions not only enable multiple dimensional tradeoff analysis, but also provide valuable insight for determining pricing mechanisms and power grid capacity. 相似文献
994.
995.
In this paper we extend some of our previous works on continua with stress threshold. In particular here we propose a mathematical model for a continuum which behaves as a non-linear upper convected Maxwell fluid if the stress is above a certain threshold and as a Oldroyd-B type fluid if the stress is below such a threshold. We derive the constitutive equations for each phase exploiting the theory of natural configurations (introduced by Rajagopal and co-workers) and the criterion of the maximization of the rate of dissipation. We state the mathematical problem for a one-dimensional flow driven by a constant pressure gradient and study two peculiar cases in which the velocity of the inner part of the fluid is spatially homogeneous. 相似文献
996.
997.
We present general analytical expression for two and three-dimensional cases of static energy transfer kinetics in doped nanoparticles (of round, spherical and cylindrical shape). A series of numerical experiments has been performed using Monte-Carlo simulation. The analytical expressions have shown very good coincidence with the computer simulation. 相似文献
998.
Dr. Quentin Bonnin Tereza Edlová Dr. E. Daiann Sosa Carrizo Prof. Dr. Paul Fleurat-Lessard Dr. Stéphane Brandès Dr. Hélène Cattey Dr. Philippe Richard Prof. Dr. Pierre Le Gendre Dr. Adrien T. Normand 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(72):18175-18187
Cationic amidotitanocene complexes [Cp2Ti(NPhAr)][B(C6F5)4] (Cp=η5-C5H5; Ar=phenyl ( 1 a ), p-tolyl ( 1 b ), p-anisyl ( 1 c )) were isolated. The bonding situation was studied by DFT (Density Functional Theory) using EDA-NOCV (Energy Decomposition Analysis with Natural Orbitals for Chemical Valence). The polar Ti−N bond in 1 a–c features an unusual inversion of σ and π bond strengths responsible for the balance between stability and reactivity in these coordinatively unsaturated species. In solution, 1 a–c undergo photolytic Ti−N cleavage to release Ti(III) species and aminyl radicals ⋅ NPhAr. Reaction of 1 b with H3BNHMe2 results in fast homolytic Ti−N cleavage to give [Cp2Ti(H3BNHMe2)][B(C6F5)4] ( 3 ). 1 a–c are highly active precatalysts in olefin hydrogenation and silanes/amines cross-dehydrogenative coupling, whilst 3 efficiently catalyzes amine-borane dehydrogenation. The mechanism of olefin hydrogenation was studied by DFT and the cooperative H2 activation key step was disclosed using the Activation Strain Model (ASM). 相似文献
999.
Hanifa Daoui Yasmine Bouhamidi Ahmed Boucherit Mohamed Zouikri 《International Journal of Polymer Analysis and Characterization》2018,23(5):463-473
The fundamental understanding of the behavior of a solid is intimately related to the understanding of the interactions on the surface of the latter, a major challenge in particular if the material is natural and ecological. The infinite dilution-inverse gas chromatography was used to evaluate the surface thermodynamic properties of several phases (grafted and/or coated) diatomite. A series of non- or polar-solute probes were injected at temperatures of 45?°C and 90?°C. The dispersive surface free energies values of the supports decrease with increasing temperature and their active surface is amphoteric with predominantly acidic character. 相似文献
1000.
《Comptes Rendus Physique》2018,19(5):341-346
A specimen observed in high-resolution transmission electron microscopy is electron transparent and its thickness is often less than about 10 nm. When it contains a linear defect like a screw dislocation, the obtained image can exhibit more or less important perturbations due to elastic relaxation nearby both free surfaces. Therefore, the theoretical interpretation of an image should include this relaxation in the calculation model. In the present work, it is evaluated for screw misfit dislocations piercing normally an elastically heterogeneous bicristalline plate (thickness 2h) from the following assumptions: there is no applied force on the thin plate and any surface stress related to a possible nanometric structure along the two free surfaces is neglected. The solution is found from an appropriate combination of known elastic fields in an infinite medium, which enables total stresses applying on two planes distant of 2h to be cancelled. This solution generalizes for the first time that of Eshelby and Stroh (1951), who consider an isolated screw dislocation normal to a homogeneous plate. 相似文献