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21.
Structural Chemistry - The hydrogen-bonded complexes formed between proline and amides have been investigated completely by the use of computational methods such as Atoms In Molecules (AIM),... 相似文献
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The infectious disease burden imposed by trypanosomatidae family continues to create burden in countries that are least equipped
to bring new medicines to the clinic. For sickness caused by this family of parasites (African trypanosomiasis, Chagas disease,
and leishmaniasis) no vaccines are available, and currently available drugs suffer from insufficient efficacy, excessive toxicity,
and steady loss of effectiveness due to resistance. Availability of the genome sequence of pathogens of this family offers
a unique avenue for the identification of novel common drug targets for all three pathogens. Sirtuin family of nicotinamide
adenine dinucleotide (NAD)-dependent deacetylases are remarkably conserved throughout evolution from archaebacteria to eukaryotes
and plays an important role in trypanosomatidae biology and virulence. In order to gain insight for selective drug design,
three-dimensional (3D) models of L. major, L. infantum, T. brucie, and T. cruzi sirtuin were constructed by homology modeling and compared with human sirtuin. The molecular electrostatic potentials and
cavity depth analysis of these models suggest that the inhibitor binding catalytic domain has various minor structural differences
in the active site of trypanosomal and human sirtuin, regardless of sequence similarity. These studies have implications for
designing effective strategies to identify inhibitors that can be developed as novel broad-spectrum antitrypanosomal drugs. 相似文献
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In this article, the hydrogen bonding interaction between saturated five-membered heterocyclic molecules and water has been investigated. Molecular orbital and density functional theory methods have been used to evaluate the stabilization energies associated with the adduct formation between heterocyclic molecules and water. The hydrogen bond acceptor ability of O, S, Se, and N as members of five-membered ring has been analyzed. The effect of the presence of second heteroatom N in the ring on the hydrogen bond interaction has also been evaluated. Atoms in molecules theory calculations were carried out to characterize the hydrogen bond through the changes in electron density and Laplacian of electron density. A natural energy decomposition analysis and natural bond orbital analysis is also performed to understand the nature of hydrogen bonding interaction in monohydrated five-membered heterocyclic adducts. 相似文献
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The scenarios of preferred protonation sites and the absolute gas-phase proton affinities of C5- and N4-amino derivatives of oxazolidinone (OXA) molecules possessing two oxygen and two nitrogen atoms, are studied to investigate the effect of substitution of amino group on geometry, electronic structure, and proton affinities of these molecules. The natural bond orbital analysis is invoked to obtain the second-order delocalization energies, occupations of lone pairs, charge distribution, and bond orders to rationalize the obtained results. Our findings reveal a strong nucleophilicity of O1 site in C5-amino and N4-amino-substituted OXA isomers just as in un-substituted OXA. The substituent nitrogen in N4-amino-substituted OXA has comparable electrophilicity to O1 site while lesser than acyl oxygen and higher than nitrogen of OXA ring in C5-amino-substituted OXA. The PA values of C5- and N4-amino-substituted OXA isomers span in the range 172.06–205.77 kcal mol?1 (at CBS-Q). The PA values for the potential sites increase in the range 1.96–27.08 kcal mol?1 as a result of the amino substitution at C5 and N4 in orientation (b) while exceptionally they decrease by 0.57–2.95 kcal mol?1 as a result of the amino substitution at N4 in orientation (a). The results for the order of PA values of potential sites have been supported by molecular electrostatic potential maps. Our findings indicate that the factors such as geometrical rearrangements, variations in atomic charge densities and electron delocalization, effect of substituent, intramolecular hydrogen bonding, and electronic changes direct the relative stabilities and proton affinities of N, C5-substituted amino OXA isomers. 相似文献
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The oxidation of organic compounds is of extreme importance in synthetic chemistry. The catalysts provide high selectivity towards the oxidation products employing with the oxidants. This review is not intended to give a complete survey of all oxidation catalysis reactions by different catalysts but rather to give a summary of some important catalytic oxidation reactions by different metal and non-metal based catalysts. 相似文献