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61.
Summary Based on a thorough knowledge of the actual system precision significance testing of the primary eigen values, resulting from principal component analysis of the two-dimensional data array of HPLC with photodiode-array detection, is a powerful means to uncover unresolved chromatographic peaks. The implementation of this chemometric technique for assuring peak homogeneity and results showing the efficiency for two-component peaks in regard to spectral characteristics, chromatographic resolution and absorbance ratio of the investigated compounds are presented. 相似文献
62.
Ai Suzuki Parasuraman Selvam Tomonori Kusagaya Seiichi Takami Momoji Kubo Akira Imamura Akira Miyamoto 《International journal of quantum chemistry》2005,102(3):318-327
The decomposition reaction dynamics of 2,3,4,4′,5‐penta‐chlorinated biphenyl (2,3,4,4′,5‐PeCB), 3,3′,4,4′,5‐penta‐chlorinated biphenyl (3,3′,4,4′,5‐PeCB), and 2,3,7,8‐tetra‐chlorinated dibenzo‐p‐dioxin (2,3,7,8‐TCDD) was clarified for the first time at atomic and electronic levels, using our novel tight‐binding quantum chemical molecular dynamics method with first‐principles parameterization. The calculation speed of our new method is over 5000 times faster than that of the conventional first‐principles molecular dynamics method. We confirmed that the structure, energy, and electronic states of the above molecules calculated by our new method are quantitatively consistent with those by first‐principles calculations. After the confirmation of our methodology, we investigated the decomposition reaction dynamics of the above molecules and the calculated dynamic behaviors indicate that the oxidation of the 2,3,4,4′,5‐PeCB, 3,3′,4,4′,5‐PeCB, and 2,3,7,8‐TCDD proceeds through an epoxide intermediate, which is in good agreement with the previous experimental reports and consistent with our static density functional theory calculations. These results proved that our new tight‐binding quantum chemical molecular dynamics method with first‐principles parameterization is an effective tool to clarify the chemical reaction dynamics at reaction temperatures. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 相似文献
63.
M. F. Webster 《Rheologica Acta》1984,23(6):582-590
There is a need to unify present hypotheses of the nature and role of the hole-pressure,p
e
, and thus provide consolidation on which to base future research and understanding. This paper is intended to meet this need. Attention is directed towards the calculation ofp
e
from the velocity and stress fields for viscoelastic fluids flowingacross rectangular holes. The constitutive models used are the Newtonian, Second-order and Maxwell models, for values of Reynolds number up to 10 and Weissenberg number up to 0.1.The numerical complications involved are studied through an investigation of the constituent parts ofp
e
. Verification of present theory is then sought, from which justification may be derived for the estimation of elasticity fromp
e
measurements. Attention is directed towards the predictions of Higashitani and Pritchard and the extension to the Tanner and Pipkin theory for Second-order fluids. The effects of variation of geometric dimensions and flow type uponp
e
are also discussed. 相似文献
64.
65.
Cr掺杂对K2La2Ti3O10光催化活性的影响 总被引:1,自引:0,他引:1
通过溶胶-凝胶法制备了层状钙钛矿结构的K2La2Ti3O10及Cr掺杂的K2La2Ti3O10,采用X-射线衍射(XRD)、紫外可见漫反射光谱(DRS)、X射线光电子能谱(XPS)等对K2La2Ti3O10及Cr掺杂K2La2Ti3O10进行了表征。以I-为电子给体、分别在紫外和可见光辐射下研究了K2La2Ti3O10及Cr掺杂K2La2Ti3O10光催化分解水的产氢活性。采用第一性原理,计算了Cr掺杂对K2La2Ti3O10半导体能带结构和态密度的影响,从电子结构的变化揭示了掺杂引起光催化活性差异的原因。结果表明,Cr的掺入能够改善和提高K2La2Ti3O10的光解水的产氢活性;Cr改善和提高K2La2Ti3O10的光解水的产氢活性存在一个最佳的掺杂浓度;当Cr与Ti的物质量的比为0.02∶1时,紫外光催化分解水产氢速率为1 500 μmol·L-1·h-1,可见光催化分解水产氢速率为83.6 μmol·L-1·h-1,分别为K2La2Ti3O10掺杂改性前产氢速率的26和5倍。 相似文献
66.
A series of “push-pull” porphyrins with 4-nitrophenyl and 4-aminophenyl substituents were synthesized and separated by flash column chromatographic techniques. They were fully characterized by elemental analysis, FAB-MS, FTIR, UV-visible, and 1H NMR spectroscopies. The unsymmetrical π-electron distribution of the porphyrins caused by the donor (amino) and acceptor (nitro) substituents were investigated by 1H NMR technique. The pyrrole-H resonance positions can be correlated to the Hammett σ constants of the substituents. Although with strong donor and acceptor substituents, UV-visible spectra show the push-pull porphyrins have rather weak solvatochromism and hence limited intramolecular charge-transfer character. 相似文献
67.
Tomislav P. Živković 《Journal of mathematical chemistry》2002,32(1):39-71
Interaction of quantum system S
a
described by the generalised × eigenvalue equation A|
s
=E
s
S
a
|
s
(s=1,...,) with quantum system S
b
described by the generalised n×n eigenvalue equation B|
i
=
i
S
b
|
i
(i=1,...,n) is considered. With the system S
a
is associated -dimensional space X
a
and with the system S
b
is associated an n-dimensional space X
n
b
that is orthogonal to X
a
. Combined system S is described by the generalised (+n)×(+n) eigenvalue equation [A+B+V]|
k
=
k
[S
a
+S
b
+P]|
k
(k=1,...,n+) where operators V and P represent interaction between those two systems. All operators are Hermitian, while operators S
a
,S
b
and S=S
a
+S
b
+P are, in addition, positive definite. It is shown that each eigenvalue
k
i
of the combined system is the eigenvalue of the × eigenvalue equation
. Operator
in this equation is expressed in terms of the eigenvalues
i
of the system S
b
and in terms of matrix elements
s
|V|
i
and
s
|P|
i
where vectors |
s
form a base in X
a
. Eigenstate |
k
a
of this equation is the projection of the eigenstate |
k
of the combined system on the space X
a
. Projection |
k
b
of |
k
on the space X
n
b
is given by |
k
b
=(
k
S
b
–B)–1(V–
k
P})|
k
a
where (
k
S
b
–B)–1 is inverse of (
k
S
b
–B) in X
n
b
. Hence, if the solution to the system S
b
is known, one can obtain all eigenvalues
k
i
} and all the corresponding eigenstates |
k
of the combined system as a solution of the above × eigenvalue equation that refers to the system S
a
alone. Slightly more complicated expressions are obtained for the eigenvalues
k
i
} and the corresponding eigenstates, provided such eigenvalues and eigenstates exist. 相似文献
68.
本征值有限元近似的一个抽象误差估计式 总被引:6,自引:0,他引:6
设T:LZ(fi)MLZ(fi)是自共轭全连续算子,SgCLZ(fi)是分片。次有限元空间,几:LZ、St是有限秩自共轭算子,IITh-Tllo、0(h、0).考虑本征值问题:及其近似用(·,·)和DD·D【。·分别表示h(m中内积和范数·ID·卜F表示w认}(m中范数,简记D卜队。为D卜卜·因为T自共轭全连续,所以它有可数无穷个本征值h,人,...人,....其相应的本征函数(2丹构成完全标准直交系,所以VZELZ(m设几的本征值为A。l,汕。,...,汕n,相应的本征函数为如山,卜则。二1·不失一般性,可EitL。设tik一大干二>,E是到Ah对应的本… 相似文献
69.
70.
Sui-Sun Cheng 《Applicable analysis》2013,92(1-2):105-109
This note is concerned with a novel inequality condition for the existence of ground states of partial difference systems. Our result is potentially applicable to the estimation of eigenvalues of the loaded strings and nets. 相似文献