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111.
A scheme for creating an arbitrary coherent superposition of two atomic states in serial multi-A-type system is proposed.This technique with the application of a control field is based on the existence of two degenerate dark states and their interaction.The mixing of the dark states can be controlled by changing the relative delay time of the control pulse.One can get any desired superposition by changing the delay time of the control pulse. 相似文献
112.
J. Fritz 《Journal of statistical physics》1986,44(1-2):25-47
We consider certain small stochastic perturbations of ad-dimensional infinite system of coupled anharmonic oscillators. The evolution law is reversible in the Yaglom sense, thus Gibbs states with the given interaction and temperature are stationary measures. If d<3 then some stability properties of the interaction imply the converse statement; if d>2 then the same is proven for translation invariant measures only. The methods and results of Ref. 4, 6–8 are extended to second-order systems of stochastic differential equations. 相似文献
113.
The relative thermodynamic stabilities of four isomeric vinyl ethers obtained by acid-catalyzed cleavage of MeOH from the dimethyl acetals of both 2-acetyltetrahydrofuran and 2-isobutyryltetrahydrofuran have been determined by chemical equilibration in cyclohexane solution. In addition, the structures and relative energies of many of these compounds have also been studied theoretically by DFT calculations. In each series of compounds, the endocyclic isomers, 5-(1-methoxyethyl)-2,3-dihydrofuran and 5-(1-methoxy-2-methylpropyl)-2,3-dihydrofuran, respectively, show the highest thermodynamic stabilities. This is particularly prominent for the vinyl ethers derived from 2-isobutyryltetrahydrofuran in which the equilibrium mixture consists of 90% of the endocyclic isomer at room temperature. The geometrical (exocyclic) isomers of the latter series of compounds show unexpected relative thermodynamic stabilities, but on the basis of the geometry-optimized structures provided by the DFT calculations, a reasonable explanation can be found. 相似文献
114.
Eberhard Reimann Wolfgang Erdle Eugen Hargasser Hermann Lotter 《Monatshefte für Chemie / Chemical Monthly》2002,133(7):1017-1030
Summary. The stereoselective synthesis of cis-ergoline is presented. Starting from rac-N-benzoyl tryptophan methyl ester, the key compound indolinylmethylpyridin-3-one was prepared via a seven-step reaction in good yield. Since its cyclization to the desired ergolinone failed, the key compound was reduced
to yield the two diastereomeric pyridin-3-ols; only one of them cyclized in trifluoromethanesulfonic acid, affording cis-ergoline. Catalytic hydrogenation of the latter gave N,N′-dimethyldihydroergoline, the X-ray crystallography of which revealed both the correct structure and identical relative configurations
at C-5a and C-6a (SS or RR). Hydroboration and subsequent perruthenate oxidation of the Δ9-ergoline provided access to the regioisomeric ergolinols and ergolinones.
Received December 27, 2001. Accepted January 15, 2002 相似文献
115.
本文建立了一类Rn(n≥3)中非线性多重调和方程△~mu=f(|x|,u,|(u|)(m≥2)正 的径向对称整体解的存在性定理,并给出了解的有关性质,推广了文[1]-[4]的有关结果. 相似文献
116.
We have generated one possible active site structure of Oxyhemocyanin (Oxy-Hc) and two possible active site structures of Oxytyrosinase (Oxy-Ty) using the EHMO method. Oxy-Hc active site has a plane configuration, while Oxy-Ty has boat configuration. When there exist water molecules, two water molecules are connected with the Oxy-Ty active site weakly. Calculations for the reactions of Oxy-Hc and Oxy-Ty (the water-off) with phenol demonstrate that the former reaction is thermodynamically forbidden, while the latter Is realizable. 相似文献
117.
Lian-Wu Yang 《中国物理 B》2021,30(12):120304-120304
Quantum coherence and discord are two kinds of manifestations of nonclassicality. By calculating the coherence and discord in the specific bipartite quantum systems, we show quantitative connections between the coherence and the discord in the bipartite quantum systems created from local systems with the help of incoherent operations. We show that the coherence bounds the dynamical discord, and under particular conditions of the initial quantum states, the coherence of single systems is equal to the dynamical discord. We extend these results to the multipartite quantum systems. 相似文献
118.
Han-zhou Yu Jing Li Yan-Lin Ye Biao Yang Cheng-Jian Lin Hui-Ming Jia Jian-Ling Lou Xiao-Fei Yang T. Baba Qi-Te Li Yu-Cheng Ge Zhi-Huan Li Hui Hua Jin-Yan Xu Zai-Hong Yang Jun Feng Hong-Liang Zang Qiang Liu Wei Jiang Yang Liu Jing-Jing Li Wei Liu Shi-Wei Bai Jie Chen Jia-Xing Han Jia-Hao Chen Kai Ma Dong-Xi Wang Lei Yang Nan-Ru Ma LI-Jie Sun 《中国物理C(英文版)》2021,45(8):084002-084002-5
119.
《Journal of computational chemistry》2017,38(30):2618-2631
We present an automated quantum chemical protocol for the determination of preferred protonation sites in organic and organometallic molecules containing up to a few hundred atoms. It is based on the Foster–Boys orbital localization method, whereby we automatically identify lone pairs and π orbitals as possible protonation sites. The method becomes efficient in conjunction with the robust and fast GFN‐xTB semiempirical method proposed recently (Grimme et al ., J. Chem. Theory Comput . 2017, 13 , 1989). The protonated isomers that are found within a few seconds to minutes of computational wall‐time on a standard desktop computer are then energetically refined using density functional theory (DFT), where we use a high‐level double‐hybrid reference method to benchmark GFN‐xTB and low‐cost DFT approaches. The proposed DFT/GFN‐xTB/LMO composite protocol is generally applicable to almost arbitrary molecules including transition metal complexes. Importantly it is found that even in electronically complicated cases, the GFN‐xTB optimized protomer structures are reasonable and can safely be used in single‐point DFT calculations. Corrections from energy to free energy mostly have a small effect on computed protomer populations. The resulting protomer equilibrium is valuable, for example, in the context of electrospray ionization mass spectrometry where it may help identify the ionized species and assist the interpretation of the experiment. © 2017 Wiley Periodicals, Inc. 相似文献
120.
不同等级煤与油共炼的转化率差异及残渣分析 《燃料化学学报》2017,45(4):436-441
选取安徽褐煤、辽宁褐煤和贵州烟煤三种煤为原料,以油溶性环烷酸钼为催化剂,分别与马瑞常渣(MRAR)、克炼常渣(KAR)以及催化裂化油浆(FCCS)在高压釜内模拟悬浮床加氢共炼反应。结果表明,不同的油体系下,两种褐煤都能达到83%以上的转化率,而对于贵州烟煤,转化率最高的FCCS体系与最低的KAR体系分别为67.75%和50.31%,相差很大。采用FT-IR和SEM分析反应后固体残渣,计算了固体残渣中脂肪族和芳香族中各个基团的相对含量,并对比了不同体系反应后固体残渣的微观形貌。结果表明,KAR体系的固体残渣脂肪链较长,支链化程度高,取代度较低。转化率较高的褐煤反应后固体残渣结构松散,分散度高;转化率较低的烟煤固体残渣随着转化率降低,残渣颗粒逐渐变大,表面更加光滑,板结程度加深。 相似文献