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121.
Dalla Cort A Mandolini L Schiaffino L 《Chemical communications (Cambridge, England)》2005,(30):3867-3869
Whereas the parent uranyl salophen is catalytically inactive, its phenyl derivative effectively catalyses with turnover the reaction of benzoquinone with 1,3-cyclohexadiene, while showing no appreciable affinity towards reactants and product. 相似文献
122.
An Improved Gradient Projection-based Decomposition Technique for Support Vector Machines 总被引:2,自引:0,他引:2
Luca Zanni 《Computational Management Science》2006,3(2):131-145
In this paper we propose some improvements to a recent decomposition technique for the large quadratic program arising in
training support vector machines. As standard decomposition approaches, the technique we consider is based on the idea to
optimize, at each iteration, a subset of the variables through the solution of a quadratic programming subproblem. The innovative
features of this approach consist in using a very effective gradient projection method for the inner subproblems and a special
rule for selecting the variables to be optimized at each step. These features allow to obtain promising performance by decomposing
the problem into few large subproblems instead of many small subproblems as usually done by other decomposition schemes. We
improve this technique by introducing a new inner solver and a simple strategy for reducing the computational cost of each
iteration. We evaluate the effectiveness of these improvements by solving large-scale benchmark problems and by comparison
with a widely used decomposition package. 相似文献
123.
Luca Bagnarelli Alessandro Dolmella Carlo Santini Riccardo Vallesi Roberto Giacomantonio Serena Gabrielli Maura Pellei 《Molecules (Basel, Switzerland)》2021,26(20)
A new dimeric copper(II) bromide complex, [Cu(LOHex)Br(μ-Br)]2 (1), was prepared by a reaction of CuBr2 with the hexyl bis(pyrazol-1-yl)acetate ligand (LOHex) in acetonitrile solution and fully characterized in the solid state and in solution. The crystal structure of 1 was also determined: the complex is interlinked by two bridging bromide ligands and possesses terminal bromide ligands on each copper atom. The two pyrazolyl ligands in 1 coordinate with the nitrogen atoms to complete the Cu coordination sphere, resulting in a five-coordinated geometry—away from idealized trigonal bipyramidal and square pyramidal geometries—which can better be described as distorted square pyramidal, as measured by the τ and χ structural parameters. The pendant hexyloxy chain is disordered over two arrangements, with final site occupancies refined to 0.705 and 0.295. The newly synthesized complex was evaluated as a catalyst in copper-catalyzed C–H oxidation for allylic functionalization through a Kharasch–Sosnovsky reaction without any external reducing agent. Using 0.5 mol% of this catalyst, and tert-butyl peroxybenzoate (Luperox) as an oxidant, allylic benzoates were obtained with up to 90% yield. The general reaction time was only slightly decreased to 24 h but a very significant decrease in the alkene:Luperox ratio to 3:1 was achieved. These factors show relevant improvements with respect to classical Kharasch–Sosnovsky reactions in terms of rate and amount of reagents. The present study highlights the potential of copper(II) complexes containing functionalized bis(pyrazol-1-yl)acetate ligands as efficient catalysts for allylic oxidations. 相似文献
124.
Dr. Anna Pintus Dr. Luca Rocchigiani Dr. Julio Fernandez‐Cestau Prof. Dr. Peter H. M. Budzelaar Prof. Dr. Manfred Bochmann 《Angewandte Chemie (International ed. in English)》2016,55(40):12321-12324
The hydroauration of internal and terminal alkynes by gold(III) hydride complexes [(C^N^C)AuH] was found to be mediated by radicals and proceeds by an unexpected binuclear outer‐sphere mechanism to cleanly form trans‐insertion products. Radical precursors such as azobisisobutyronitrile lead to a drastic rate enhancement. DFT calculations support the proposed radical mechanism, with very low activation barriers, and rule out mononuclear mechanistic alternatives. These alkyne hydroaurations are highly regio‐ and stereospecific for the formation of Z‐vinyl isomers, with Z/E ratios of >99:1 in most cases. 相似文献
125.
Barbara Di CredicoGianna Reginato Luca GonsalviMaurizio Peruzzini Andrea Rossin 《Tetrahedron》2011,67(1):267-274
The synthesis of new 4-carboxy oxazoles, thiazoles and thiazolidines by condensation of serine or cysteine with aldehydes or acids is described. Due to the optimization of a mild and selective procedure, which takes advantage of the positive effect of microwave irradiation on the MnO2 mediated oxidation step, the 2-substituted-4-carboxy derivatives can be obtained in multi-gram scale. Examples of coordination chemistry to Ni(II) and Co(II) are described. 相似文献
126.
Luca Sancineto Carmine Ostacolo David Ortega-Alarcon Ana Jimenez-Alesanco Laura Ceballos-Laita Sonia Vega Olga Abian Adrian Velazquez-Campoy Silvia Moretti Agnieszka Dabrowska Pawel Botwina Aleksandra Synowiec Anna Kula-Pacurar Krzysztof Pyrc Nunzio Iraci Claudio Santi 《Molecules (Basel, Switzerland)》2021,26(19)
The COVID-19 pandemic outbreak prompts an urgent need for efficient therapeutics, and repurposing of known drugs has been extensively used in an attempt to get to anti-SARS-CoV-2 agents in the shortest possible time. The glycoside rutin shows manifold pharmacological activities and, despite its use being limited by its poor solubility in water, it is the active principle of many pharmaceutical preparations. We herein report our in silico and experimental investigations of rutin as a SARS-CoV-2 Mpro inhibitor and of its water solubility improvement obtained by mixing it with l-arginine. Tests of the rutin/l-arginine mixture in a cellular model of SARS-CoV-2 infection highlighted that the mixture still suffers from unfavorable pharmacokinetic properties, but nonetheless, the results of this study suggest that rutin might be a good starting point for hit optimization. 相似文献
127.
Luca Banfi 《Tetrahedron》2008,64(6):1114-1134
An efficient and convergent Ugi synthesis of enantiomerically pure N-acyl-2,5-disubstituted pyrrolidines was coupled with an appropriate secondary transformation to give two series of bicyclic derivatives, namely hexahydro pyrrolo-oxazocinediones and -diazepinediones. 相似文献
128.
The mechanical behaviour of suspension bridges is characterised by nonlinearities due to the main cables geometric effects and to the inability of the hangers to sustain compressive loads. The nonlinear effects due to hanger slackening are expected to increase in suspension footbridges due to lightweight decks, that is, low dead to live load ratio, and to shallow plate-girder decks with very low flexural and torsional stiffness. In this paper a new section model is proposed to study the limit of hanger linearity in lightweight suspension footbridges. The model is inspired to a four degrees-of-freedom model already proposed in the literature, but is expressed with a new formalism that allows some interesting properties to be outlined. Specifically, the expression of a particular frequency, herein called relative antiresonance frequency, as a function of the model generalised properties is derived: if the system is loaded with a harmonic force having that frequency, the linear behaviour of the hangers is assured for every value of the force amplitude. The proposed section model is applied to a footbridge benchmark subject to the pedestrian harmonic load and results are compared with those obtained through a nonlinear dynamic analysis on a 3D Finite Element model of the bridge. 相似文献
129.
In this Letter, a convergence result for the BBGKY hierarchy to a Boltzmann-like equation, in the case of an Anelastic collision, is shown. Boltzmann-like equations are often used to model dissipative dynamical systems such as granular media. This convergence result aims to make a contribution towards a mathematical foundation to these applications. 相似文献
130.
Henri de Maissin Philipp R. Groß Obaid Mohiuddin Dr. Moritz Weigt Luca Nagel Marvin Herzog Zirun Wang Robert Willing Dr. Wilfried Reichardt Dr. Martin Pichotka Dr. Lisa Heß Prof. Dr. Thomas Reinheckel Prof. Dr. Henning J. Jessen Prof. Dr. Robert Zeiser Prof. Dr. Michael Bock Prof. Dominik von Elverfeldt Prof. Dr. Maxim Zaitsev Dr. Sergey Korchak Dr. Stefan Glöggler Prof. Dr. Jan-Bernd Hövener Prof. Dr. Eduard Y. Chekmenev Prof. Dr. Franz Schilling Dr. Stephan Knecht Dr. Andreas B. Schmidt 《Angewandte Chemie (International ed. in English)》2023,62(36):e202306654