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排序方式: 共有206条查询结果,搜索用时 15 毫秒
1.
Nováková Kateřina Hrdlička Vojtěch Navrátil Tomáš Vyskočil Vlastimil Barek Jiří 《Monatshefte für Chemie / Chemical Monthly》2015,146(5):761-769
Monatshefte für Chemie - Chemical Monthly - The voltammetric behavior of 5-nitroindazole was investigated at polished (p-AgSAE) and at mercury meniscus-modified (m-AgSAE) silver solid amalgam... 相似文献
2.
The DIM method is used to compute the resonant energy and the autoionization width for a wide range of configurations of the He(23S)—H2 syste 相似文献
3.
LetG be a graph andr a cardinal number. Extending the theorem of J. Folkman we show that if eitherr or clG are finite then there existsH with clH = clG andH (G)
r
1
. Answering a question of A. Hajnal we show that countably universal graphU
3 satisfiesU
3 (U3)
r
1
for every finiter. 相似文献
4.
Potential energy surfaces and the autoionization width for the Penning ionization transition He(2 3S) + H2 → He + H+2 + e? have been calculated using the DIM method. The surfaces compare favourably with the existing ab initio calculations, and the approximation to the autoioinization width appear to be reasonable. 相似文献
5.
V. Jedináková L. Kuča M. Vojtíšková 《Journal of Radioanalytical and Nuclear Chemistry》1980,59(1):125-132
We have investigated the effect of coextraction of lanthanides and yttrium on the distribution coefficients DAm in the extraction of americium by benzyldimethyldodecylammonium nitrate (BDMLNNO3) from nitrate solutions. In the coextraction of lanthanides, the extraction of Am(NO3)3 is suppressed, which is markedly manifested in the extraction of light lanthanides (La, Ce, Pr); of the series of lanthanides their extraction is the highest. The effect of nitric acid and the possibility of separation of lanthanides and americium by the application of three-stage multiple extraction is discussed. 相似文献
6.
Charles J. Colbourn Dean G. Hoffman Kevin T. Phelps Vojtěch Rödl Peter M. Winkler 《Combinatorica》1991,11(3):207-218
We prove that the number oft-wise balanced designs of ordern is asymptotically
, provided that blocks of sizet are permitted. In the process, we prove that the number oft-profiles (multisets of block sizes) is bounded below by
and above by
for constants c2>c1>0. 相似文献
7.
8.
9.
Václav Navrátil Dr. Vojtěch Klusák Dr. Lubomír Rulíšek 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(49):16634-16645
Activation and reaction energies for four model systems capturing the essential physicochemical features of the hydrolysis of the peptide bond have been calculated at various level of theory, including the presumably accurate CCSD(T) calculations. The models studied covered a part of the spectrum encountered in biological systems: the hydrolysis in the absence of metal ions (represented by formamide and Ala–Ala) and the hydrolysis in the presence of one and two zinc(II) ions, mimicking the active sites of mono‐ and dizinc metallopeptidases, respectively (by using thermolysin and glutamate carboxypeptidase II as the model catalytic systems and formamide as the model substrate). The results obtained using CCSD(T)/def2‐TZVP and CCSD(T)/aug‐cc‐pVTZ calculations were used as the benchmark values to which the set of cheaper methods, such as (RI‐)DFT, (RI‐)MP2, and SCS‐MP2, were referenced. It was shown that deviations of 3–5 kcal mol?1 (translating to 2–3 orders in reaction constants) with respect to the reference CCSD(T) barriers are frequently encountered for many correlated methods and most of studied DFT functionals. It has been concluded that from the set of wave‐function methods, both MP2 and SCS‐MP2 methods can be recommended for smaller models (measured by the mean absolute deviation of the activation barriers over the four systems studied), whereas among the popular DFT functionals, B3LYP and especially M06‐2X are likely to be reasonable choices for calculating the activation barriers of zinc metallopeptidases. Finally, with the model of glutamate carboxypeptidase II, issues related to the convergence of the calculated barriers with the size of the model system used as the representative of the enzyme active site were addressed. The intricacies related to system truncation are demonstrated, and suggest that the correlated wave‐function methods may suffer from problems, such as intramolecular BSSE, which make their usage for the larger system questionable. Altogether, the presented data should contribute to efforts to understand enzymatic catalysis more deeply and to gain control of the accuracy and deficiencies of the available theoretical methods and computational approaches. 相似文献
10.
The set systems determined by intersections are studied and a sufficient condotion for this property is given. For case of graphs a necessary and sufficient condition is established. Some connections to other results are discussed. 相似文献