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41.
Several sophisticated methods to solution of symmetry specified enumeration problems are available in the modern literature.
In this paper we propose a simple technique that allows one to manually compute the exact numbers of fixed-symmetry derivatives
for a given structure either with inclusion or ignoring the substitution patterns. The basic idea of the method suggested
consists in the derivation of Pólya-like cycle indices for the automorphism groups of specially constructed orbit partition
graphs; the expansion of these indices and subsequent simple calculations result in the desired numbers of substituted derivatives
with achiral substituents. Limitations of the new technique (and a method suggested earlier) depend on the relevance of the
orbit partitions for particular subgroups of the point symmetry group. For illustration purposes, the results obtained for
the prismane (D
3h
) and adamantane (T
d
) structures are discussed. In the former case the numbers of substituted derivatives can be found for all subgroups of the
D
3h
group, whereas in the latter case these numbers can be determined for eight out of eleven subgroups of the T
d
point symmetry group.
This work is based on the text of the lecture presented by the authors at the 5th All-Russia Conference on Molecular Modeling
(Moscow, April 2007). The paper deals with the methodology and detailed treatment of applied aspects related to solution of
enumeration problems for substituted derivatives with prescribed symmetry groups. Unlike the known methods of symmetry specified
enumeration, the technique suggested is simple enough and may be regarded as generalization of the Pólya methodology, which
is widely used by chemists.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 227–245, February, 2008. 相似文献
42.
The syntheses of two rigid organic molecular rods bearing a nitronyl-nitroxide radical and a terminal nitrogen-based functionality like a pyridine or a cyano group are reported. Both new paramagnetic molecules are fully characterized, including crystal structure analysis. Furthermore their magnetic behaviours in the crystalline state are investigated and their spin concentration corroborate their excellent purity. While the pyridine functionalized rod is synthesized by converting the corresponding benzaldehyde to the phenyl-nitronyl-nitroxide radical, the synthesis of the cyano functionalized rod demonstrates the accessibility of highly sophisticated spin-labelled molecules via cross-coupling reaction with a meta-iodo-phenyl-nitronyl-nitroxide moiety. 相似文献
43.
The propagation of solitons through optical couplers is studied here in this paper. Both the twin-core couplers as well as the multiple-core couplers are considered here in this paper. The parameter dynamics of the solitons that are governed by the coupled generalized nonlinear Schrodinger's equation, due to non-Kerr law nonlinearity, has been obtained for such couplers. 相似文献
44.
45.
P. Tekely V. G rardy P. Palmas D. Canet A. Retournard 《Solid state nuclear magnetic resonance》1995,4(6):361-367
A simple modification of the standard cross-polarization method designed for quenching the proton T1ρ dependence when studying polarization transfer is presented. It is demonstrated that by using this simple procedure, new and subtle details of cross-polarization dynamics, previously hidden by the T1ρ(1H) effect, can be observed in dipolar-coupled spin systems. 相似文献
46.
We present two methods for the creation of two-particle entangled states of excitons in a coupled quantum dot system. The system contains two identical quantum dots that are coupled by an inter-dot hopping process. The manipulation of the system is succeeded by proper application of an external laser field. 相似文献
47.
《Journal of Functional Analysis》2007,247(1):138-168
We investigate some basic questions concerning the relationship between the restricted Grassmannian and the theory of Banach Lie-Poisson spaces. By using universal central extensions of Lie algebras, we find that the restricted Grassmannian is symplectomorphic to symplectic leaves in certain Banach Lie-Poisson spaces, and the underlying Banach space can be chosen to be even a Hilbert space. Smoothness of numerous adjoint and coadjoint orbits of the restricted unitary group is also established. Several pathological properties of the restricted algebra are pointed out. 相似文献
48.
A.V. Andreev B. Janoušová V. Sechovský Y. Homma Y. Shiokawa 《Czechoslovak Journal of Physics》2002,52(2):275-278
We present the first single-crystal study of Fe and Ni doped U(Co1-x
T
x
)Al compounds in comparison to the parent compound, the itinerant 5f-electron metamagnet UCoAl. Magnetization and specific-heat data measured in the temperature range of (1.8-300) K and in fields up to 10 T are analyzed and discussed. Both compounds exhibit a strong uniaxial anisotropy with the dominating magnetic response along the c-axis of the hexagonal ZrNiAl-type structure. Ni substitution yields an increase of the critical field for metamagnetism; UCo0.95Fe0.05Al is ferromagnetic below 30 K. Temperature evolution of the entropy change between 0 and 10 T points to involvement of magnetic correlations or spin fluctuations in the paramagnetic compounds UCoAl and UCo0.95Ni0.05Al. 相似文献
49.
John A. Mikroyannidis Larysa Fenenko Masayuki Yahiro Chihaya Adachi 《Journal of polymer science. Part A, Polymer chemistry》2007,45(20):4661-4670
Three new copolymers, namely poly(fluorenevinylene‐alt‐naphthalenevinylene) ( N ), poly(fluorenevinylene‐alt‐anthracenevinylene) ( A ) and poly(fluorenevinylene‐alt‐pyrenevinylene) ( P ), were synthesized by Heck coupling of 9,9‐dihexyl‐2, 7‐divinylfluorene with a polynuclear aromatic dibromide. The 9,10‐disubstituted anthracene was obtained exclusively for A while N and P were obtained as a mixture of two isomers with predominant the 1,4‐disubstituted naphthalene and 1,8‐disubstituted pyrene, respectively. The polymers were soluble in common organic solvents and decomposed above 370 °C. Their glass transition temperature increased from 58 to 110 °C by increasing the number of the phenyl rings of the polynuclear aromatic moiety. Rather high‐efficiency blue and blue‐greenish photoluminescence (PL) of these copolymers in solution was largely decreased in their films, indicating the presence of concentration quenching in the solid state. The OLED using these polymers demonstrated green EL in the case of copolymers N and A , and red EL in the P derivative with ηEL = 0.26–0.31%. © 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 4661–4670, 2007 相似文献
50.
The Lombardo–Imbihl–Fink (LFI) ODE model of the NO+NH3 reaction on a Pt(1 0 0) surface shows stable relaxation oscillations with very sharp transitions for temperatures T between 404 and 433 K. Here we study numerically the effect of linear diffusive coupling of these oscillators in one spatial dimension. Depending on the parameters and initial conditions we find a rich variety of spatio-temporal patterns which we group into four main regimes: bulk oscillations (BOs), standing waves (SW), phase clusters (PC), and phase waves (PW). Two key ingredients for SW and PC are identified, namely the relaxation type of the ODE oscillations and a nonlocal (and nonglobal) coupling due to relatively fast diffusion of the kinetically slaved variables NH3 and H. In particular, the latter replaces the global coupling through the gas phase used to obtain SW and PC in models of related surface reactions. The PW exist only under the assumption of (relatively) slow diffusion of NH3 and H. 相似文献