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991.
Sadar MD Williams DE Mawji NR Patrick BO Wikanta T Chasanah E Irianto HE Soest RV Andersen RJ 《Organic letters》2008,10(21):4947-4950
The new chlorinated peptides sintokamides A to E (1-5) have been isolated from specimens of the marine sponge Dysidea sp. collected in Indonesia. Their structures were elucidated by a combination of spectroscopic and single-crystal X-ray diffraction analyses. Sintokamide A (1) is an inhibitor of N-terminus transactivation of the androgen receptor in prostate cancer cells. 相似文献
992.
A guanosine‐5′‐hydrazide can entrap biologically interesting molecules such as acyclovir, vitamin C, and vancomycin into its hydrogel network. Controlled release of these molecules was monitored by 1H NMR spectroscopy. The hydrazide may potentially form mixed G–G quartets with analogous compounds containing a guanine group. 1H NMR spectroscopy was used to study the inclusion of various guanine derivatives into the hydrogel. The structural selectivity was found to depend strongly on both the shape and the charge of the additive and may arise from the strong cohesion of the supramolecular architecture of the gel and the resulting resistance to perturbation by foreign bodies. Hydrogels thus offer a promising medium for highly selective, controlled release of bioactive substances. 相似文献
993.
The helix-disfavoring, versus alanine, propagation values of lysine (0.8) and arginine (1.0) residues placed centrally in an (Ala)(9) unit have been measured by (13)C NMR. 相似文献
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996.
Caruso A Voisin-Chiret AS Lancelot JC Sinicropi MS Garofalo A Rault S 《Molecules (Basel, Switzerland)》2008,13(6):1312-1320
A synthetic method for the preparation of 6-aryl-1,4-dimethyl-9H-carbazoles involving a palladium catalyzed coupling reaction of 1,4-dimethyl-9H-carbazole-6-boronic acids and (hetero)aryl halides is described. 相似文献
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999.
Maarten K. Sabbe Marie‐Françoise Reyniers Prof. Dr. Veronique Van Speybroeck Dr. Michel Waroquier Prof. Dr. Guy B. Marin Prof. Dr. 《Chemphyschem》2008,9(1):124-140
A consistent set of group additive values ΔGAV° for 46 groups is derived, allowing the calculation of rate coefficients for hydrocarbon radical additions and β-scission reactions. A database of 51 rate coefficients based on CBS-QB3 calculations with corrections for hindered internal rotation was used as training set. The results of this computational method agree well with experimentally observed rate coefficients with a mean factor of deviation of 3, as benchmarked on a set of nine reactions. The temperature dependence on the resulting ΔGAV°s in the broad range of 300–1300 K is limited to ±4.5 kJ mol−1 on activation energies and to ±0.4 on logA (A: pre-exponential factor) for 90 % of the groups. Validation of the ΔGAV°s was performed for a test set of 13 reactions. In the absence of severe steric hindrance and resonance effects in the transition state, the rate coefficients predicted by group additivity are within a factor of 3 of the CBS-QB3 ab initio rate coefficients for more than 90 % of the reactions in the test set. It can thus be expected that in most cases the GA method performs even better than standard DFT calculations for which a deviation factor of 10 is generally considered to be acceptable. 相似文献
1000.
Ivano Tavernelli Dr. Marie‐Pierre Gaigeot Prof. Rodolphe Vuilleumier Dr. Carlos Stia Dr. Marie‐Anne Hervé du Penhoat Dr. Marie‐Françoise Politis Dr. 《Chemphyschem》2008,9(14):2099-2103
The early stages of the Coulomb explosion of a doubly ionized water molecule immersed in liquid water are investigated with time‐dependent density functional theory molecular dynamics (TD–DFT MD) simulations. Our aim is to verify that the double ionization of one target water molecule leads to the formation of atomic oxygen as a direct consequence of the Coulomb explosion of the molecule. To that end, we used TD–DFT MD simulations in which effective molecular orbitals are propagated in time. These molecular orbitals are constructed as a unitary transformation of maximally localized Wannier orbitals, and the ionization process was obtained by removing two electrons from the molecular orbitals with symmetry 1B1, 3A1, 1B2 and 2A1 in turn. We show that the doubly charged H2O2+ molecule explodes into its three atomic fragments in less than 4 fs, which leads to the formation of one isolated oxygen atom whatever the ionized molecular orbital. This process is followed by the ultrafast transfer of an electron to the ionized molecule in the first femtosecond. A faster dissociation pattern can be observed when the electrons are removed from the molecular orbitals of the innermost shell. A Bader analysis of the charges carried by the molecules during the dissociation trajectories is also reported. 相似文献