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71.
Pter Bagi Konstantin Karaghiosoff Mtys Czugler Dra Hessz Mihly Kllay Mikls Kubinyi Tibor Szilvsi Pter Pongrcz Lszl Kollr Istvn Timri Katalin E. Kvr Lszl Drahos Elemr Fogassy Gyrgy Keglevich 《Heteroatom Chemistry》2016,27(2):91-101
An efficient resolution method was elaborated for the preparation of (+)‐4‐chloro‐5‐methyl‐1‐phenyl‐1,2,3,6‐tetrahydrophosphinine oxide using the acidic Ca2+ salt of (–)‐O,O‐di‐p‐toluoyl‐(2R,3R)‐tartaric acid. Crystal structure of the diastereomeric complex was evaluated by single crystal X‐ray analysis. Beside this, the absolute P‐configuration was also determined by a circular dichroism (CD) spectroscopic study including theoretical calculations. The tetrahydrophosphinine oxide was then converted to the corresponding platinum complex whose stereostructure was investigated by high‐level quantum chemical calculations. The Pt complex was tested as a catalyst in the hydroformylation of styrene. 相似文献
72.
Viktor Jobbágy Norbert Kávási János Somlai Borbála Máté Tibor Kovács 《Microchemical Journal》2010,94(2):159-165
Hungary is rich in spring waters. A survey studying the naturally occurring alpha emitter radionuclides in 30 frequently visited and regularly consumed spring waters was conducted out in the Balaton Upland region of Hungary.226Ra, 224Ra, 234U, 238U and 210Po activity concentrations were determined by using alpha spectrometry after separation from matrix elements. Average concentration (mBq L− 1) of 226Ra, 224Ra, 234U, 238U and 210Po in the spring waters is varied from 2.1 to 601, from < 1.1 to 65.4, from 3.9 to 741.9, from < 0.44 to 274.3 and from 2 to 15.2 respectively. In most cases radioactive disequilibrium was observed between uranium and radium isotopes. The doses for the analyzed samples of spring water are in the range 3.59–166.73 μSv y− 1 with an average 18.2 μSv y− 1 .This is well below the 100 μSv y− 1 reference level of the committed effective dose recommended by WHO. Only one water sample had a dose higher than 100 μSv y− 1, mainly due to the contribution from radium (226Ra, 224Ra) and 210Po isotopes. This study provides important information for consumers and authorities about their internal radiological exposure risk from spring water intake. 相似文献
73.
Attila G. Császár Prof. Dr. Tibor Furtenbacher Dr. 《Chemistry (Weinheim an der Bergstrasse, Germany)》2010,16(16):4826-4835
A simple and fast, weighted, linear least‐squares refinement protocol and code is presented for inverting the information contained in a network of quantum chemically computed 0 K reaction enthalpies. This inversion yields internally consistent 0 K enthalpies of formation for the species of the network. The refinement takes advantage of the fact that the accuracy of computed enthalpies depends strongly on the quantum‐chemical protocol employed for their determination. Different protocols suffer from different sources of error; thus, the reaction enthalpies computed by them have “random” residual errors. Since it is much more natural for quantum‐chemical energy and enthalpy results, including reaction enthalpies, to be based on the electronic ground states of the atoms and not on the historically preferred elemental states, and since these two possible protocols can be converted into each other straightforwardly, it is proposed that first‐principles thermochemistry should employ the ground electronic states of atoms. In this scheme, called atom‐based thermochemistry (AT), the enthalpy of formation of a gaseous compound corresponds simply to the total atomization energy of the species; it is always positive, and it reflects the bonding strength within the molecule. The inversion protocol developed and based on AT is termed NEAT, which represents the fact that the protocol proceeds from a network of computed reaction enthalpies toward atom‐based thermochemistry, most directly to atom‐based enthalpies of formation. After assembling a database that consisted of 361 ab initio reactions and reaction enthalpies involving 188 species, collected from 31 literature sources, the following dependable 0 K atom‐based enthalpies of formation, Δf${H{{{\rm AT}\hfill \atop 0\hfill}}}$ , all in kJ mol?1, have been obtained by means of NEAT: H2=432.07(0), CH=334.61(15), NH=327.69(25), OH=425.93(21), HF=566.13(31), CO=1072.08(28), O2=493.51(34), CH2=752.40(21), H2O=918.05(20), HO2=694.53(32), CO2=1597.77(40), CH3=1209.64(29), NH3=1157.44(33), C2H2=1625.78(40), and CH4=1641.68(40), in which the uncertainty values given in parentheses represent 95 % confidence intervals. The average deviation of these values from the well‐established active thermochemical tables (ATcT) values is a mere 0.25 kJ mol?1, with a maximum deviation of 0.7 kJ mol?1. This shows that the use of a large number of ab initio reaction enthalpies within a NEAT‐type protocol has considerable advantages over the sequential utilization of the ab initio information. 相似文献
74.
Computational aspects of simplex and MBU-simplex algorithms using different anti-cycling pivot rules
Tibor Illés 《Optimization》2014,63(1):49-66
AbstractSeveral variations of index selection rules for simplex-type algorithms for linear programming, like the Last-In-First-Out or the Most-Often-Selected-Variable are rules not only theoretically finite, but also provide significant flexibility in choosing a pivot element. Based on an implementation of the primal simplex and the monotonic build-up (MBU) simplex method, the practical benefit of the flexibility of these anti-cycling pivot rules is evaluated using public benchmark LP test sets. Our results also provide numerical evidence that the MBU-simplex algorithm is a viable alternative to the traditional simplex algorithm. 相似文献
75.
76.
Tibor Krisztin 《Periodica Mathematica Hungarica》2009,59(1):117-118
77.
Andrew Ya. Olenko Tibor K. Pogány 《Journal of Mathematical Analysis and Applications》2006,324(1):262-280
Time shifted aliasing error upper bound extremals for the sampling reconstruction procedure are fully characterized. Sharp upper bounds are found on the aliasing error of truncated cardinal series and the corresponding extremals are described for entire functions from certain specific Lp, p>1, classes. Analogous results are obtained in multidimensional regular sampling. Truncation error analysis is provided in all cases considered. Moreover, sharpness of bounding inequalities, convergence rates and various sufficient conditions are discussed. 相似文献
78.
Optimization on Stiefel manifolds was discussed by Rapcsák in earlier papers, and some global optimization methods were considered and tested on Stiefel manifolds. In the paper, test functions are given with known global optimum points and their optimal function values. A restriction, which leads to a discretization of the problem is suggested, which results in a problem equivalent to the well-known assignment problem. 相似文献
79.
Tibor Csendes 《BIT Numerical Mathematics》1990,30(4):650-657
An interval method for bounding level sets, modified to increase its efficiency and to get sharper bounding boxes, is presented. The new algorithm was tested with standard global optimization test problems. The test results show that, while the modified method gives a more valuable, guaranteed reliability result set, it is competitive with non-interval methods in terms of CPU time and number of function evaluations.This work was supported by Grant OTKA 1074/1987, and in part by DAAD Fellowship No. 314/108/004/8 during the author's stay at Düsseldorf University. 相似文献
80.