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1.
Renny Mathew Karolina A. Uchman Lydia Gkoura Chris J. Pickard Maria Baias 《Magnetic resonance in chemistry : MRC》2020,58(11):1018-1025
A combined experimental and computational approach was used to distinguish between different polymorphs of the pharmaceutical drug aspirin. This method involves the use of ab initio random structure searching (AIRSS), a density functional theory (DFT)-based crystal structure prediction method for the high-accuracy prediction of polymorphic structures, with DFT calculations of nuclear magnetic resonance (NMR) parameters and solid-state NMR experiments at natural abundance. AIRSS was used to predict the crystal structures of form-I and form-II of aspirin. The root-mean-square deviation between experimental and calculated 1H chemical shifts was used to identify form-I as the polymorph present in the experimental sample, the selection being successful despite the large similarities between the molecular environments in the crystals of the two polymorphs. 相似文献
2.
Werner Leißner 《Results in Mathematics》1991,20(1-2):530-537
3.
Hans Maaß 《Mathematische Annalen》1941,118(1):312-318
Ohne Zusammenfassung 相似文献
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5.
Starch belongs to the polyglucan group. This type of polysaccharide shows a broad β-relaxation process in dielectric spectra at low temperatures, which has its molecular origin in orientational motions of sugar rings via glucosidic linkages. This chain dynamic was investigated for α(1,4)-linked starch oligomers with well-defined chain lengths of 2, 3, 4, 6, and 7 anhydroglucose units (AGUs) and for α(1,4)-polyglucans with average degrees of polymerization of 5, 10, 56, 70, and so forth (up to 3000; calculated from the mean molecular weight). The activation energy (Ea) of the segmental chain motion was lowest for dimeric maltose (Ea = 49.4 ± 1.3 kJ/mol), and this was followed by passage through a maximum at a degree of polymerization of 6 (Ea = 60.8 ± 1.8 kJ/mol). Subsequently, Ea leveled off at a value of about 52 ± 1.5 kJ/mol for chains containing more than 100 repeating units. The results were compared with the values of cellulose-like oligomers and polymers bearing a β(1,4)-linkage. Interestingly, the shape of the Ea dependency on the chain length of the molecules was qualitatively the same for both systems, whereas quantitatively the starch-like substances generally showed higher Ea values. Additionally, and for comparison, three cyclodextrins were measured by dielectric relaxation spectroscopy. The ringlike molecules, with 6, 7, and 8 α(1,4)-linked AGUs, showed moderately different types of dielectric spectra. © 2003 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 42: 188–197, 2004 相似文献
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8.
E. García-Matres N. Stüßer M. Hofmann M. Reehuis 《The European Physical Journal B - Condensed Matter and Complex Systems》2003,32(1):35-42
The magnetic structures of Mn1-xFexWO4 with x
= 0.0, 0.16, 0.21, 0.225, 0.232, 0.24, 0.27, 0.29, and 1.0 were refined from neutron powder diffraction data. The magnetic phase
diagram could be completed in the coexistence range of different magnetic structures up to x
= 0.29. For the magnetic state at 1.5 K a commensurate antiferromagnetic structure with a propagation vector
= (±1/4, 1/2, 1/2) was found for x
⩽ 0.22 while the magnetic spins order with
= (1/2, 0, 0) for x
≥ 0.22. In the latter phase, additionally, weak magnetic reflections indexed to an incommensurate ordering with
= (- 0.214, 1/2, 0.457) occur in the diffraction pattern up to x
= 0.29 indicating the occurence of a reentrant phase. For 0.12 ⩽
x
⩽ 0.29 the low temperature phases are separated from a magnetic high temperature phase showing only magnetic reflections indexed
to a spin arrangement with
= (1/2, 0, 0). The magnetic phase diagram is discussed qualitatively considering random superexchange between the statistically distributed
Mn2+- and Fe2+-ions in the coexistence range 0.12 ⩽
x
⩽ 0.29 of different magnetic structures related to those of pure MnWO4 and FeWO4.
Received 9 October 2002 Published online 14 March 2003 相似文献
9.
10.
A. Schaufuß P. Roßbach I. Uhlig R. Szargan 《Analytical and bioanalytical chemistry》1997,358(1-2):262-265
The systems galena/2-mercaptobenzothiazole (MBT) and pyrite/MBT have been studied using synchrotron radiation excited photoelectron spectroscopy (SRXPS). The chemisorption of MBT and the multilayer formation of 2,2′-dithiobis(benzothiazole) (BBTD) are evidenced by additional structures, observed beside the substrate signals, in the S2p-spectra of cleaved mineral surfaces after adsorption of MBT. The amount of the complex remains constant at concentrations as high as 10–5 mol/L whereas the amount of BBTD increases. From the dependence of the adsorbate intensities on the excitation energy the conclusion can be drawn that an overlayer of BBTD on a chemisorbed layer of MBT is formed. The very weak adsorption of MBT on pyrite in alkaline solutions may explain the selective flotation of galena from pyrite in alkaline media. 相似文献