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111.
Manuel van Gemmeren Marino Börjesson Andreu Tortajada Shang-Zheng Sun Keisho Okura Prof. Ruben Martin 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2017,129(23):6658-6662
A switchable site-selective catalytic carboxylation of allylic alcohols has been developed in which CO2 is used with dual roles, both facilitating C−OH cleavage and as a C1 source. This protocol is characterized by its mild reaction conditions, absence of stoichiometric amounts of organometallic reagents, broad scope, and exquisite regiodivergency which can be modulated by the type of ligand employed. 相似文献
112.
Valeria Romanucci Armando Zarrelli Annalisa Guaragna Cinzia Di Marino Giovanni Di Fabio 《Tetrahedron letters》2017,58(12):1227-1229
New phosphorylating reagents 1 and 2 were prepared in three steps from 4-hydroxybenzaldehyde. They showed good efficiency in the solid phase synthesis of 5′-phosphate monoester nucleosides. End-phosphate DNA sequence synthesis demonstrated the efficiency of the new reagents (1 and 2) according to the general procedure of automated DNA synthesis. The oxidation of P(III) to P(V) and the removal of benzyl protecting groups were achieved in a single step by treatment with a 0.02 M I2/pyridine/H2O solution. Due to this one-pot treatment, it is possible to use the phosphorylating reagents (1 and 2) for the synthesis of base-sensitive ODNs. The reagents 1 and 2 are unique among phosphorylating reagents. 相似文献
113.
M. Clara Gonçalves Luis M. Fortes Rui M. Almeida Alessandro Chiasera Andrea Chiappini Maurizio Ferrari Shivakiran Bhaktha 《Journal of Sol-Gel Science and Technology》2010,55(1):52-58
Er3+ photoluminescence (PL) and Yb3+ → Er3+ energy transfer (ET) phenomena in the near infrared (NIR) have been studied in three-dimensional (3-D) inverse opal (IO)
structures synthesized by a colloidal/sol–gel route, starting with the deposition of polystyrene microsphere (235 nm and 460 nm
diameter) direct opal templates by convective self-assembly, followed by infiltration of the interstices with Er3+/Yb3+-doped silica, titania and silica-titania sols and heat-removal of the polymeric template material. The crystalline quality
of the IOs has been optimized through suitable substrate treatments, plus the control of temperature and humidity during deposition
of the templates. The structural and optical properties of the 3-D opal and IO structures have been studied by field emission
scanning electron microscopy and visible-NIR reflection spectroscopy, in order to assess the relationship between microstructure
and the photonic properties obtained. Photonic bandgaps have been evidenced by the corresponding stop bands in the reflection
spectra. The shape and the intensity of the Er3+
4I13/2 → 4I15/2 transition at ~1.5 μm were modified in most IOs relatively to similar matrix deposits without a photonic crystal structure,
particularly in the case of pure silica and titania IOs, where the PL peak narrowed and intensified. It was not possible at
this stage to detect Yb3+ → Er3+ ET phenomena in the IOs structures. 相似文献
114.
Clara Grosso Ana Cristina Figueiredo Jesus Burillo Ana M. Mainar José S. Urieta José G. Barroso José A. Coelho António M. F. Palavra 《Journal of separation science》2010,33(14):2211-2218
Supercritical fluid extraction (SFE) of the volatile oil from Thymus vulgaris L. aerial flowering parts was performed under different conditions of pressure, temperature, mean particle size and CO2 flow rate and the correspondent yield and composition were compared with those of the essential oil isolated by hydrodistillation (HD). Both the oils were analyzed by GC and GC‐MS and 52 components were identified. The main volatile components obtained were p‐cymene (10.0–42.6% for SFE and 28.9–34.8% for HD), γ‐terpinene (0.8–6.9% for SFE and 5.1–7.0% for HD), linalool (2.3–5.3% for SFE and 2.8–3.1% for HD), thymol (19.5–40.8% for SFE and 35.4–41.6% for HD), and carvacrol (1.4–3.1% for SFE and 2.6–3.1% for HD). The main difference was found to be the relative percentage of thymoquinone (not found in the essential oil) and carvacryl methyl ether (1.0–1.2% for HD versus t?0.4 for SFE) which can explain the higher antioxidant activity, assessed by Rancimat test, of the SFE volatiles when compared with HD. Thymoquinone is considered a strong antioxidant compound. 相似文献
115.
Clara D. Christ Alan E. Mark Wilfred F. van Gunsteren 《Journal of computational chemistry》2010,31(8):1569-1582
Methods to compute free energy differences between different states of a molecular system are reviewed with the aim of identifying their basic ingredients and their utility when applied in practice to biomolecular systems. A free energy calculation is comprised of three basic components: (i) a suitable model or Hamiltonian, (ii) a sampling protocol with which one can generate a representative ensemble of molecular configurations, and (iii) an estimator of the free energy difference itself. Alternative sampling protocols can be distinguished according to whether one or more states are to be sampled. In cases where only a single state is considered, six alternative techniques could be distinguished: (i) changing the dynamics, (ii) deforming the energy surface, (iii) extending the dimensionality, (iv) perturbing the forces, (v) reducing the number of degrees of freedom, and (vi) multi‐copy approaches. In cases where multiple states are to be sampled, the three primary techniques are staging, importance sampling, and adiabatic decoupling. Estimators of the free energy can be classified as global methods that either count the number of times a given state is sampled or use energy differences. Or, they can be classified as local methods that either make use of the force or are based on transition probabilities. Finally, this overview of the available techniques and how they can be best used in a practical context is aimed at helping the reader choose the most appropriate combination of approaches for the biomolecular system, Hamiltonian and free energy difference of interest. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010 相似文献
116.
Participating life insurance policies: an accurate and efficient parallel software for COTS clusters
In this paper we discuss the development of a parallel software for the numerical simulation of Participating Life Insurance
Policies in distributed environments. The main computational kernels in the mathematical models for the solution of the problem
are multidimensional integrals and stochastic differential equations. The former is solved by means of Monte Carlo method
combined with the Antithetic Variates variance reduction technique, while differential equations are approximated via a fully
implicit, positivity-preserving, Euler method. The parallelization strategy we adopted relies on the parallelization of Monte
Carlo algorithm. We implemented and tested the software on a PC Linux cluster. 相似文献
117.
We calculate the magnetic and quasiparticle excitation spectra of an itinerant J(1)-J(2) model for iron-pnictide superconductors. In addition to an acoustic spin-wave branch, the magnetic spectrum has a second, optical branch, resulting from the coupled four-sublattice magnetic structure. The spin-wave velocity has also a planar directional anisotropy, due to the collinear or striped antiferromagnetism. Within the magnetically ordered phase, the quasiparticle spectrum is composed of two Dirac cones, resulting from the folding of the magnetic Brillouin zone. We discuss the relevance of our findings to the understanding of both neutron scattering and photoemission spectroscopy results for SrFe(2)As(2). 相似文献
118.
Virginia Cebrián Clara Yagüe Manuel Arruebo Francisco M. Martín-Saavedra Jesus Santamaría Nuria Vilaboa 《Journal of nanoparticle research》2011,13(9):4097-4108
Mesoporous silica nanoparticles have been synthesized and functionalized with four different types of molecules containing
amino groups, i.e., with primary amines only, with quaternary amines, with quaternized cyclic amines, or with polyethylenimine
(PEI), which is formed by primary, secondary, and tertiary amines. These nanoparticles were then incubated with reporter plasmids
and the ability of the resulting complexes to transfect human cells was studied. Only nanoparticles functionalized with PEI
were efficient for transfection. The agglomeration behavior and the electrokinetic potential of the nanoparticle–plasmid complexes
have been studied, as well as their cell internalization behavior using a fluorescent-labeled plasmid that allows its monitorization
by confocal microscopy. The results indicate that the efficiency of PEI-functionalized nanoparticles for transfection resides
to some extent in the different characteristics imparted to the nanoparticles regarding agglomeration and surface charge behavior. 相似文献
119.
In this paper we establish a new characterisation of star-regular categories, using a property of internal reflexive graphs, which is suggested by a recent result due to O. Ngaha Ngaha and the first author. We show that this property is, in a suitable sense, invariant under regular completion of a category in the sense of A. Carboni and E.M. Vitale. Restricting to pointed categories, where star-regularity becomes normality in the sense of the second author, this reveals an unusual behaviour of the exactness property of normality (i.e. the property that regular epimorphisms are normal epimorphisms) compared to other closely related exactness properties studied in categorical algebra. 相似文献
120.
We introduce the notion of relative subquadrangle regular system of a generalized quadrangle. A relative subquadrangle regular system of order m on a generalized quadrangle S of order (s, t) is a set \({\mathcal R}\) of embedded subquadrangles with a prescribed intersection property with respect to a given subquadrangle T such that every point of S T lies on exactly m subquadrangles of \({\mathcal R}\) . If m is one half of the total number of such subquadrangles on a point we call \({\mathcal R}\) a relative subquadrangle hemisystem with respect to T. We construct two infinite families of symplectic relative subquadrangle hemisystems of the Hermitian surface \({{\mathcal H}(3,q^2)}\) , q even. 相似文献