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201.
202.
The diatomic systems, PO and PO are studied, using numerical Hartree-Fock (NHF) and coupled-cluster calculations. The latter employs a hybrid NHF and Slater orbital basis set. Highly accurate CCSD methods predict bond lengths accurate to <0.004 Å and frequencies to 60 cm–1. In addition the electron affinity of PO is computed to be 0.89 eV compared to an experimental value of 1.09±0.01. Comparisons are made with SCF and MBPT(2) results for PO+ using conventional basis sets.Dedicated to Professor J. Koutecký on the occasion of his 65th birthdayGuggenheim Fellow  相似文献   
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A very special case of one of the theorems of the authors states as follows: Let 1a 1a 2... be an infinite sequence of integers for which all the sumsa i +a j , 1ij, are distinct. Then there are infinitely many integersk for which 2k can be represented in the forma i +a j but 2k+1 cannot be represented in this form. Several unsolved problems are stated.Dedicated to our friend Professor E. Hlawka on the occasion of his seventieth birthday  相似文献   
205.
1<q<2 L:= n=1 1/q n=1/q–1. [0,1] n()=1, A n:= i=1 n–1 i(x)/qi+1/n x n(x)=0, n>. , = n=1 n(x)/qn. F: [0,L]R , F(x)= n=1 n(x)an, n=1 ¦a n¦<. [0,L]. q(1,2), . , q(1, 2), . .  相似文献   
206.
Пустьq∈(1, 2) иL=(q?1)?1. Дляz∈[0,L] обозначимδ(z) функцию, для которойδ(z)=1, еслиz≧1/q иδ(z)=0, еслиz<1/q. Пустьy(z) определяется из урав ненияz= =δ(z)q ?1+y(z)q ?1, и регулярное представление \(\mathop \Sigma \limits_{n = 1}^\infty \varepsilon _n \left( x \right)q^{ - n} \) аргументах определя ется из следующих соотношен ий: $$x = x_0 , \varepsilon _n \left( x \right) = \delta \left( {x_n } \right), x_{n + 1} = y\left( {x_n } \right).$$ ФункцияF: [0,L]→C называе тся аддитивной, если о на представляется в вид е $$F\left( x \right) = \mathop \Sigma \limits_{n = 1}^\infty \varepsilon _n \left( x \right)a_n ,$$ где ε ¦a n ¦<∞. «Бесконеч ное» представление 1=εl i q ?1 числа 1 определяется с ледующим образом: еслие n (1)=1 для б есконечно многихп, т оl n =ε n (1) (n=1, 2, ...); если ? максим альный индекс, для которогоε s (1)=1, то $$l_{ks + 1} = \left\{ \begin{gathered} \varepsilon _i \left( 1 \right) \left( {k = 0, 1, 2, ...; i = 1, ..., s - 1} \right) \hfill \\ 0 \left( {i = 0; k = 1, 2, ...} \right). \hfill \\ \end{gathered} \right.$$ В более ранней работе, опубликованной в это м журнале, авторы доказали, что а ддитивная функция является неп рерывной на отрезке [0,L] тогда и только тогда, когда ра венство $$a_n = \mathop \Sigma \limits_{i = 1}^\infty l_i a_{n + 1} $$ выполняется для всехnN. В настоящей работе ра ссматриваются непре рывные функции для которых в ыполняются дополнительные усло вия видаa n =O(q ??n ) (0a n ≧0. Анализируются их свя зи с корнями функцииG(z)=1 +ε l i z i . Доказы вается, что непрерывн ая аддитивная функция и ли вляется линейной, или нигде не дифференцир уема на отрезке [0,L].  相似文献   
207.
This paper shows the separation and determination of eight compounds containing the OH group (ethanol, pentanol, 3-methyl-1-butanol, hexanol, phenol, benzyl-alcohol, phenylethanol and geraniol) in synthetic wine by gas chromatography using UV-Vis molecular absorption spectrometry as detection system. All the parameters affecting the separation and determination were optimised using some methods of experiment design. The analytical characteristics of each compound were calculated and detection limits ranging from 2.3 to 74 mg l(-1) have been obtained.  相似文献   
208.
Using the new information supplied by extended-x-ray-absorption-fine-structure measurements and the results of our structural model, we compute the bond probability of a few ternary semiconducting III–V and II–VI alloys as a function of temperature and composition in the framework of a modified quasi-chemical approximation. We derive the thermodynamic functions of mixing, considering both elastic and chemical contributions to the bond energies. We examine how the deviation from the full randomness affects the ordering of such alloys and we construct the phase diagrams in the region of phase separation. Possible formation of ordered compounds at low temperatures is predicted.  相似文献   
209.
After carrying out a systematic basis set convergence study, we evaluate several ground state potential energy surfaces of the Ar-N(2) van der Waals complex at the coupled cluster singles and doubles model including connected triples corrections. We use the aug-cc-pVXZ (X=5,Q,D) and the daug-cc-pVQZ basis sets augmented with a set of 3s3p2d1f1g (denoted 33211) and 3s3p2d2f1g (denoted 33221) midbond functions, respectively. aug-cc-pVTZ-33211 results were available in the literature. The aug-cc-pV5Z-33211 (daug-cc-pVQZ-33221) surface is characterized by a T-shaped minimum at R(e)=3.709 (3.701) A and of 99.01 (102.50) cm(-1), and a linear saddle point at 4.260 (4.257) A and D(e)=75.28 (79.73) cm(-1). These results are compared with the values provided by the semiempirical potentials available, and those of previous theoretical studies. The basis set convergence of the intermolecular potentials is also analyzed. From the potentials the rovibronic spectroscopic properties are determined. We study the basis set convergence of the rotational frequencies. The binding parameters that characterized the aug-cc-pVTZ-33211 surface are reasonable, but the surface is not good enough to evaluate the microwave spectra. The aug-cc-pVQZ-33211 basis set results considerably improve the triple zeta and are close to the aug-cc-pV5Z-33211. Considering the small differences between the quadruple and the quintuple zeta surfaces, the latter results can be expected to be close to convergence. At this level the differences with respect to the accurate experimental frequencies are in the order of 0.7%. In the case of the daug-cc-pVXZ-33211,33221 (X=5,Q,T,D) series, the convergence of the interaction energies with respect to basis set improvement is not so smooth. The errors in the frequencies obtained with the daug-cc-pVQZ-33221 basis set with respect to experiment are in the order of 0.4%.  相似文献   
210.
Tissue engineering offers the potential of providing vessels that can be used to replace diseased and damaged native blood vessels. The endothelization of a synthetic vascular graft minimizes the failures associated with blood clotting and platelet activation. The aim of this study was to culture vascular-derived endothelial and smooth muscle cells on both untreated and NaOH-treated poly(epsilon-caprolactone) (PCL) films, a biocompatible and bio-resorbable polymer, and to evaluate the behavior of both cell types as a preliminary study for vascular graft development. PCL films were prepared by hot pressing; characterized by DSC, IR, SEM, and scanning force microscopy; and treated with NaOH to increase the surface hydrophilicity before cell culture. Endothelial and smooth muscle cells, isolated from pig cava vein, were characterized by immunofluorescence and confocal microscopy studies of endothelial nitric oxide synthase and alpha-smooth muscle actin. Good adhesion, growth, viability and morphology of both the endothelial and smooth muscle cells on PCL films were obtained, but a light stimulation of mitochondrial activity was observed during short culture times. NaOH treatment improved the adhesion and enhanced the proliferation in both cell types. This verified the possible use of this modified polymer as a support in the preparation of a synthetic vascular graft. [Diagram: see text] SEM micrograph of smooth muscle cells cultured on NaOH-treated PCL film. (Original magnification: 1000x).  相似文献   
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