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51.
Walter Purcell Andreas Roodt Stephen S Basson Johann G Leipoldt 《Transition Metal Chemistry》1989,14(1):5-6
Summary The crystal structure of (PPh4)2[ReO(OH)(CN)4]·5H2O has been determined from three-dimensional x-ray diffraction data. The light brown crystals are monoclinic, space group P21/n, with cell dimensionsa=16.753(2),b=19.928(2),c=15.338(2) Å and =101,894(1)°,z=4, Dm=1.45(1) g cm–3. The anisotropic refinement of the 6088 observed reflections converged to R=0.077.The [ReO(OH)(CN)4]2– ion has a distorted octahedral geometry. Bond distances: Re =1.70(1), Re–OH=1.90(1) and ReCav=2.12(2) Å. The Re atom is displaced by 0.08 Å out of the plane formed by the four carbon atoms towards the terminal oxo ligand. 相似文献
52.
Jürgen Pebler Klaus Schmidt Kurt Dehnicke Prof. Dr. Johann Weidlein 《无机化学与普通化学杂志》1978,440(1):269-277
121Sb Mössbauer Spectra of Antimony (V) Compounds. II The Mössbauer resonance effect of 121Sb has been studied at 4.2 K in a series of 11 antimony(V) compounds which are in most cases bridged. Isomer shift and quadrupole splitting variations are considered in the light of results of X-ray and vibrational spectroscopy. Preparation and the vibrational spectra of [NMe4][SbCl4(n3)2] are described. Within the limitations of available structural data related tin compounds are compared with those of corresponding 119Sn Mössbauer spectra. 相似文献
53.
J. Dembczyński W. Ertmer U. Johann S. Penselin P. Stinner 《Zeitschrift für Physik A Hadrons and Nuclei》1979,291(3):207-218
The hyperfine structure (hfs) of the metastable atomic states 3d64s6 D 1/2, 3/2, 5/2, 7/2, 9/2 of55Mn was measured using theABMR- LIRF method (atomicbeammagneticresonance, detected bylaserinducedresonancefluorescence). The hfs constantsA andB, corrected for second order hfs perturbations, could be derived from these measurements. The theoretical interpretation of these correctedA- andB-factors was performed in the intermediate coupling scheme taking into account the configurations 3d 54s 2, 3d 64s and 3d 7. Examining the influence of the composition of the eigenvectors on the hfs parameters \(\left\langle {r^{ - 3} } \right\rangle ^{k_s k_l } \) it was found, that for the configuration 3d 64s the two-body magnetic interaction should be considered in the calculation of the eigenvectors. Investigating second order electrostatic configuration interactions and relativistic effects and using calculated relativistic correction factors we obtained for the nuclear quadrupole moment of the nucleus55Mn a value ofQ=0.33(1) barn, which is not perturbed by a shielding or antishielding Sternheimer factor. The following hfs constants have been obtained: $$\begin{gathered} A\left( {{1 \mathord{\left/ {\vphantom {1 2}} \right. \kern-\nulldelimiterspace} 2}} \right) = 882.056\left( {12} \right)MHz \hfill \\ A\left( {{3 \mathord{\left/ {\vphantom {3 2}} \right. \kern-\nulldelimiterspace} 2}} \right) = 469.391\left( 7 \right)MHzB\left( {{3 \mathord{\left/ {\vphantom {3 2}} \right. \kern-\nulldelimiterspace} 2}} \right) = - 65.091\left( {50} \right)MHz \hfill \\ A\left( {{5 \mathord{\left/ {\vphantom {5 2}} \right. \kern-\nulldelimiterspace} 2}} \right) = 436.715\left( 3 \right)MHzB\left( {{5 \mathord{\left/ {\vphantom {5 2}} \right. \kern-\nulldelimiterspace} 2}} \right) = - 46.769\left( {30} \right)MHz \hfill \\ A\left( {{7 \mathord{\left/ {\vphantom {7 2}} \right. \kern-\nulldelimiterspace} 2}} \right) = 458.930\left( 3 \right)MHzB\left( {{7 \mathord{\left/ {\vphantom {7 2}} \right. \kern-\nulldelimiterspace} 2}} \right) = 21.701\left( {40} \right)MHz \hfill \\ A\left( {{9 \mathord{\left/ {\vphantom {9 2}} \right. \kern-\nulldelimiterspace} 2}} \right) = 510.308\left( 8 \right)MHzB\left( {{9 \mathord{\left/ {\vphantom {9 2}} \right. \kern-\nulldelimiterspace} 2}} \right) = 132.200\left( {120} \right)MHz \hfill \\ \end{gathered} $$ 相似文献
54.
55.
Gerald A. Miller Anthony W. Thomas Jonathan D. Carroll Johann Rafelski 《Few-Body Systems》2012,52(3-4):357-366
The existence and importance of the proton radius puzzle, observed via a Lamb shift measurement in muonic atoms, is discussed. Possible resolutions of the puzzle are discussed. Then the broader question of the meaning of the proton radius is addressed and examples of correctly defined charge densities are presented. 相似文献
56.
We employ a variables-in-common method for constructing multivariate Tweedie distributions, based on linear combinations of independent univariate Tweedie variables. The method lies on the convolution and scaling properties of the Tweedie laws, using the cumulant generating function for characterization of the distributions and correlation structure. The routine allows the equivalence between independence and zero correlation and gives a parametrization through given values of the mean vector and dispersion matrix, similarly to the Gaussian vector. Our approach leads to a matrix representation of multivariate Tweedie models, which permits the simulations of many known distributions, including Gaussian, Poisson, non-central gamma, gamma, and inverse Gaussian, both positively or negatively correlated. 相似文献
57.
Daniel S. Covita Dimitrios F. Anagnostopoulos Hermann Fuhrmann Hubert Gorke Detlev Gotta Alexander Gruber Albert Hirtl Tomoichi Ishiwatari Paul Indelicato Thomas S. Jensen Eric-Olivier Le Bigot Valeri E. Markushin Michael Nekipelov Vladimir N. Pomerantsev Vladimir P. Popov Joaquim M. F. dos Santos Philipp Schmid Leopold M. Simons Marian Theisen Martino Trassinelli Joao F. C. A. Veloso Johann Zmeskal 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2018,72(4):72
58.
Martins Marina Roberto Johann Gracielle Palú Fernando da Silva Edson Antonio 《Journal of Thermal Analysis and Calorimetry》2022,147(13):7411-7420
Journal of Thermal Analysis and Calorimetry - Due to the huge variety of therapeutic properties found in plant leaves, many of these are widely used in traditional medicine. Among these plants,... 相似文献
59.
Thorsten Will Michael C. Hutter Johann Jauch Volkhard Helms 《Journal of computational chemistry》2013,34(28):2485-2492
Besides all their conformational degrees of freedom, drug‐like molecules and natural products often also undergo tautomeric interconversions. Compared to the huge efforts made in experimental investigation of tautomerism, open and free algorithmic solutions for prototropic tautomer generation are surprisingly rare. The few freely available software packages limit their output to a subset of the possible configurational space by sometimes unwanted prior assumptions and complete neglection of ring‐chain tautomerism. Here, we describe an adjustable fully automatic tautomer enumeration approach, which is freely available and also incorporates the detection of ring‐chain variants. The algorithm is implemented in the MolTPC framework and accessible on SourceForge. © 2013 Wiley Periodicals, Inc. 相似文献
60.
Dr. Ties J. Korstanje Dr. Johann T. B. H. Jastrzebski Prof. Dr. Robertus J. M. Klein Gebbink 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(39):13224-13234
Rhenium‐based complexes are powerful catalysts for the dehydration of various alcohols to the corresponding olefins. Here, we report on both experimental and theoretical (DFT) studies into the mechanism of the rhenium‐catalyzed dehydration of alcohols to olefins in general, and the methyltrioxorhenium‐catalyzed dehydration of 1‐phenylethanol to styrene in particular. The experimental and theoretical studies are in good agreement, both showing the involvement of several proton transfers, and of a carbenium ion intermediate in the catalytic cycle. 相似文献