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991.
《International journal of quantum chemistry》2018,118(3)
A global potential energy surface (PES) corresponding to the ground state of AuH2 system has been constructed based on 22 853 ab initio energies calculated by the multireference configuration interaction method with a Davidson correction. The neural network method is used to fit the PES, and the root mean square error is only 1.87 meV. The topographical features of the novel global PES are compared with previous PES which is constructed by Zanchet et al. (Zanchet PES). The global minimum energy reaction paths on the two PESs both have a well and a barrier. Relative to the Au + H2 reactants, the energy of well is 0.316 eV on the new PES, which is 0.421 eV deeper than Zanchet PES. The calculation of Au(2S) + H2(X1Σg+) → AuH(X1Σ+) + H(2S) dynamical reaction is carried out on new PES, by the time‐dependent quantum wave packet method (TDWP) with second order split operator. The reaction probabilities, integral cross‐sections (ICSs) and differential cross‐sections are obtained from the dynamics calculation. The threshold in the reaction is about 1.46 eV, which is 0.07 eV smaller than Zanchet PES due to the different endothermic energies on the two PESs. At low collision energy (<2.3 eV), the total ICS is larger than the result obtained on Zanchet PES, which can be attributed to the difference of the wells and endothermic energies. 相似文献
992.
Agne??KaporEmail author Dieter?Zobel Marianna?Strümpel Ljilja?Torovi? Mirjana?Popsavin 《Journal of chemical crystallography》2005,35(9):687-695
Methyl E(Z)-4,7 anhydro-5-benzamido-6,8-di-O-benzoyl-2,3,5-trideoxy-d-allo-oct-2-enoate have been synthesized like intermediates and isolated as single crystals during the synthesis of pyrazole-related C nucleosides as synthetic product with cytotoxic activity.1 Crystal structures of E(Z) isomers were determined by X-ray analysis. E isomer crystallizes in the triclinic crystal system, space group P1, a = 5.319(1) Å, b = 10.758(2) Å, c = 12.229(2) Å, α = 72.38(2)∘, β = 89.97(2)∘, γ = 87.07(2)∘, Dx = 1.320 Mgm−3 and Z isomer in the orthorhombic crystal system, space group P212121, a = 5.1297(13) Å, b = 19.667(5) Å, c = 25.871(6) Å, Dx = 1.348 Mgm−3. The molecular structure was solved by direct method on the basis of 2609 and 2727 unique reflections recorded at the temperature 293 K (E-isomer) and 173 K (Z-isomer) up to the final R-factor 0.0378 and 0.0435, respectively. C–H⋅sO contact networks were analyzed and the correlation established between the existence of the weak C–H⋅sO hydrogen bonds and the melting point of the single crystals. 相似文献
993.
Let D be a directed graph; the (l,ω)-Independence Number of graph D, denoted by αl,ω(D), is an important performance parameter for interconnection networks. De Bruijn networks and Kautz networks, denoted by B(d,n) and K(d,n) respectively, are versatile and efficient topological structures of interconnection networks. For l=1,2,…,n, this paper shows that αl,d−1(B(d,n))=dn,αl,d−1(K(d,n))=αl,d(K(d,n))=dn+dn−1 if d≥3 and n≤d−2. In particular, the paper shows the exact value of the Independence Number for B(d,1) and B(d,2) for any d. For the generalized situation, the paper obtains a lower bound αl,d−1(B(d,n))≥d2 if n≥3 and d≥5. 相似文献
994.
Alexander L. Stolyar 《Queueing Systems》2008,59(1):1-35
We consider a discrete-time model where multiple queues, each with its own exogenous arrival process, are served by a server
whose capacity varies randomly and asynchronously with respect to different queues. This model is primarily motivated by the
problem of efficient scheduling of transmissions of multiple data flows sharing a wireless channel.
We address the following problem of controlling large deviations of the queues: find a scheduling rule, which is optimal in
the sense of maximizing
where Q
i
is the length of the i-th queue in a stationary regime, and a
i
>0 are parameters. Thus, we seek to maximize the minimum of the exponential decay rates of the tails of distributions of weighted
queue lengths a
i
Q
i
. We give a characterization of the upper bound on (0.1) under any scheduling rule, and of the lower bound on (0.1) under
the exponential (EXP) rule. We prove that the two bounds match, thus proving optimality of the EXP rule. The EXP rule is very parsimonious
in that it does not require any “pre-computation” of its parameters, and uses only current state of the queues and of the
server.
The EXP rule is not invariant with respect to scaling of the queues, which complicates its analysis in the large deviations
regime. To overcome this, we introduce and prove a refined sample path large deviations principle, or refined Mogulskii theorem, which is of independent interest.
相似文献
(0.1) |
995.
996.
Sandmann W 《Computational Biology and Chemistry》2008,32(4):292-297
Since inherent randomness in chemically reacting systems is evident, stochastic modeling and simulation are exceedingly important for investigating complex biological networks. Within the most common stochastic approach a network is modeled by a continuous-time Markov chain governed by the chemical master equation. We show how the continuous-time Markov chain can be converted to a stochastically identical discrete-time Markov chain and obtain a discrete-time version of the chemical master equation. Simulating the discrete-time Markov chain is equivalent to the Gillespie algorithm but requires less effort in that it eliminates the generation of exponential random variables. Thus, exactness as possessed by the Gillespie algorithm is preserved while the simulation can be performed more efficiently. 相似文献
997.
In this paper we define the structural information content of graphs as their corresponding graph entropy. This definition is based on local vertex functionals obtained by calculating j-spheres via the algorithm of Dijkstra. We prove that the graph entropy and, hence, the local vertex functionals can be computed with polynomial time complexity enabling the application of our measure for large graphs. In this paper we present numerical results for the graph entropy of chemical graphs and discuss resulting properties. 相似文献
998.
大鼠胰腺及癌组织红外光谱连续小波特征提取及径向基人工神经网络识别 总被引:1,自引:0,他引:1
采用水平衰减全反射(HATR)傅里叶变换红外光谱法(FTIR)测定了SD大鼠胰腺正常组织与非正常组织的谱图,提出了一种新的基于FTIR的连续小波特征提取与径向基人工神经网络分类方法以提高FTIR对早期SD大鼠胰腺癌的诊断准确率。利用连续小波多分辨率分析法提取FTIR特征量,对于提取的特征量采用径向基函数神经网络进行模式分类。对SD大鼠的胰腺正常组织、早期癌组织及进展期癌组织的FTIR,利用连续小波多分辨率分析法提取9个特征量,进行RBF神经网络分类判断。当目标误差为0.01,径向基函数的分布常数为5时,网络达到最优化,总的正确识别率为96.67%。并对影响分类结果的网络参数、目标误差和分布常数对分类样品的影响做了讨论。实验结果表明:此方法对早期胰腺癌具有较高的诊断率。 相似文献
999.
Abdoul-Fatah Kanta Ghislain Montavon Marie-Pierre Planche Christian Coddet 《Plasma Chemistry and Plasma Processing》2008,28(2):249-262
Modeling the behavior of air plasma spray (APS) process, one of the challenges nowadays is to identify the parameter interdependencies,
correlations and individual effects on coating properties, characteristics and influences on the in-service properties. APS
modeling requires a global approach which considers the relationships between coating characteristics/ in-service properties
and process parameters. Such an approach permits to reduce the development costs. This is why a robust methodology is needed
to study these interrelated effects. Artificial intelligence based on fuzzy logic and artificial neural network concepts offers
the possibility to develop a global approach to predict the coating characteristics so as to reach the required operating
parameters. The model considered coating properties (porosity) and established the relationships with power process parameters
(arc current intensity, total plasma gas flow rate, hydrogen content) on the basis of artificial intelligence rules. Consequently,
the role and the effects of each power process parameter were discriminated. The specific case of the deposition of alumina–titania
(Al2O3–TiO2, 13% by weight) by APS was considered. 相似文献
1000.
《Mendeleev Communications》2023,33(1):1-8
This focus article presents the author’s view on the problems in the development of biorefining strategies based on the use of 5-(hydroxymethyl)furfural (HMF), the key product derived from renewable plant biomass that was recognized as the ‘sleeping giant’ of the sustainable chemistry. The several key problems that hinder the large-scale production of HMF and its applicability in the laboratory organic synthesis and industry are discussed. This minireview is also focused on the development of the dynamic cross-linked polymers with controlled three-dimensional structure based on Diels–Alder reaction of biobased HMF-derived furans with maleimides. Realization of scalable technologies for an efficient production of such ‘smart’ analogues of the traditional petrochemical-based materials could be the basis for the realization of the competitive HMF-promoted biorefining. 相似文献