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61.
双核铂的Pt2(CN)4(CNC4H9)4的发光机制及Pt...Pt间互作用的从头计算研究 总被引:1,自引:0,他引:1
利用从头算MP2方法优化了Pt(CN)2(CNCH3)2,Pt(CN)2(CNCH3)2-(NCCH3)2.「Pt(CN)2.(CNCH3)2」2的在态几何结构,利用单激发的组态相互作用方法(CIS)计算了固态和乙氰溶液中标题化合物的发射光谱,并对激发态的几何结构进行了优化,结果表明,基态时,Pt...NCCH3之间的距离较大(0.406nm),说明溶剂分子与Pt原子之间存在较小的范德华作用;而激发时,Pt...NCCH3之间的距离减小(0.257nm),说明此时Pt...NCCH3之间相互作用较强,由于这种作用使乙氰溶液中该物质的发光性质与不考虑溶剂效应时相比差异较大,其发射光谱不可我谱区,固态时,此化合物为直线链状结构,MP2计算得到:基态时「Pt(CN)2(CNCH3)2」2中Pt...Pt之间的距离为0 相似文献
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Summary The response function for magnetic neutron scattering off electrons forming a one-component plasma, or jellium model, subject
to a steady magnetic field, is calculated in the semi-classical limit in which Boltzmann statistics apply to the electron
states. A complete expression for the response of an ideal plasma is given in a compact, closed form, amenable to numerical
investigation, and including the dependence on electron parameters such as effective mass and gyromagnetic ratio. Effects
due to the Coulomb interaction are discussed within the limitations of the random phase approximation. The theoretical results
are used to predict the conditions that must obtain for the observation of neutron excitation of Landau and collective modes.
Riassunto La funzione di risposta per lo scattering magnetico dei neutroni dagli elettroni che forma un plasma ad un componente, o modello di jellio, soggetto ad un campo magnetico fisso, è calcolata nel limite semiclassico nel quale la statistica di Boltzmann si applichi agli stati elettronici. Si dà un’espressione completa per la risposta di un plasma ideale in una forma compatta e chiusa adatta alla ricerca numerica e che include la dipendenza dai parametri elettronici come la massa efficace ed il rapporto giromagnetico. Si discutono gli effetti dovuti all’interazione di Coulomb entro i limiti dell’approssimazione di fase random. I risultati teorici sono usati per prevedere le condizioni che devono essere ottenute dall’osservazione dell’eccitazione dei neutroni di Landau e dei modi collettivi.相似文献
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66.
云天铨 《应用数学和力学(英文版)》2001,(1)
1 MeaningandMethodsofStudyingofFinancialDerivativesFinancialderivativesarethosefinancialproductswhicharederivedfrombasicasserts (orunderlyinginstrucments) (e .g .stock ,bond ,currency ,interestrate,etc.)oftraditionalmarkets(e.g .stockmarket,bond’smarket,currency… 相似文献
67.
《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2017,129(41):12717-12721
Red‐emissive fluorophores generally consist of large π‐extended systems and thus encounter the problem of serious fluorescence quenching in the solid state. A series of structurally simple compounds 2,5‐bis(alkylamino)terephthalates 1 a – c are reported that consist of a very small π‐system (only a single benzene) but display efficient red emission in crystals. Crystal 1 a having a molecular weight of only 252 g mol−1 shows red emission with the maximum of 620 nm and a fluorescence quantum yield of 0.40. The unique emission property of crystal 1 a is mainly because of the planarization of skeleton dominated by the strong intramolecular hydrogen bonds and the packing structure with negligible π–π interactions contributed by the mini π‐system. Moreover, besides efficient red emission, high crystallinity with co‐planar facets endows crystal 1 a with significant amplified spontaneous emission. 相似文献
68.
Broad-band near UV absorption spectroscopy was used to analyze atmospheric laser-induced plasmas formed on metallic and refractory targets. When the common emission spectroscopy only provides the density of the radiating atomic excited states, the technique reported in this paper is able to achieve high spatial resolution in the measurement of absolute number densities in expanding laser-induced plasmas. The reliability and the versatility of this technique, which is based on the comparison between results of the numerical integration of the radiative transfer equation and experimental spectra, were tested on different targets. The evolutions in time and space of the absolute population of the plasma species originating from metallic alloys (Al–Mg and Cu–Ni) and refractory materials (C/SiC) were achieved over large time scales. Owing to its accuracy, this absorption technique (that we call “LIPAS” for Laser Induced Plasma Absorption Spectroscopy) should bring a new and enhanced support to the validation of collisional-radiative models attempting to provide reliable evolutions of laser-induced plasmas. 相似文献
69.
The paper presents a new tool for the determination of inorganic speciation forms of aluminium: AlFn(3 − n)+, and Al3+ by means of the HPIC-FAAS. The proposed method has been successfully used for speciation analysis (qualitative and quantitative) of inorganic aluminium forms AlFn(3 − n)+ in soil samples. In order to isolate the most environmentally available fraction, 5 g of the sample was collected and extracted in deionised water (water soluble fraction) for 1 h using a magnetic stirrer. The determinations in a hyphenated technique system were performed for a number of prepared water extracts. Concentration determinations of particular aluminium forms were performed based on model studies and real samples. The separation of Al species with nominal charge of + 1, + 2, and + 3 required a run time of less than 4 min during a single analysis. Based on the analysis of water extracts of soil, it was obtained that aluminium forms elute in the following order: 1PA (first signal) — AlF2+ and/or AlF4−; 2PA (second signal) — AlF2+ and/or AlF30; 3PA (third signal) — Al3+. In order to confirm the occurrence of these forms a simulation using the Mineql program was conducted. The details of speciation analysis of aluminium fluoride forms by means of an HPIC-FAAS instrument equipped are presented. Interpretation of the speciation analysis of the water soluble fraction of soil samples is proposed, based on the separation during chromatographic run and calculated data by Mineql. 相似文献
70.
Kinsuk Das Tarak Nath Mandal Somnath Roy Samik Gupta Anil Kumar Barik Partha Mitra Arnold L. Rheingold Susanta Kumar Kar 《Polyhedron》2010
The varying coordination modes of the title ligand, L [5-methyl-1-(pyridin-2-yl)-N′-[pyridin-2-ylmethylidene]pyrazole-3-carbohydrazide] towards the different metal centers is reported by preparation and characterization of Cu(II), Zn(II) and Cd(II) complexes, [Cu(L)NO3.H2O](NO3) (1) [Zn(L)2](ClO4)2·2DMF (2) and [Cd(L)(I)2] (3) respectively. In 1, the neutral ligand serves as tetradentate 4 N donor where both pyridine and pyrazole nitrogen atoms of pyridyl–pyrazole part are coordinatively active, leaving the carbonyl oxygen of the carbohydrazide part inactive. The same pyridine and pyrazole N atoms remain abstained from the coordination process towards the Zn(II) and Cd(II) metal centers. For 2 and 3 the ligand behaves as a tridentate NNO donor where the two nitrogen atoms come from azomethine, pyridine of pyridine-2-carbaldehyde parts and O from carbonyl oxygen atoms (carbohydrazide part). The complex 1 and 2 are distorted octahedral while complex 3 adopts distorted square pyramidal geometry. All the complexes are X-ray crystallographically characterized. 相似文献