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991.
Yoshihiro Osamura 《Theoretical chemistry accounts》1989,76(2):113-124
Summary A new analytic second derivative expression of the electronic energy is derived for full configuration interaction (CI) wave functions. This formula is shown to be free from the derivative terms of both CI and MO coefficients. The second-order relationships between CI and MO coefficients for full CI wave functions are also presented. 相似文献
992.
M. J. Medina-Hernández M. Catalá-Icardo M. C. García-Alvarez-Coque 《Chromatographia》1995,41(5-6):455-461
Summary Hydrophobic character is usually expressed in terms of the partition coefficient in 1-octanol-water (log Po/w). However, measurement of this coefficient is often problematic. Retention in micellar liquid chromatography is mainly due
to hydrophobic interactions and can also be used as an index of hydrophobicity. A hydrophobicity scale was established with
retention data foro-phthalaldehyde (OPA)-N-acetyl-L-cysteine (NAC) amino acid derivatives, using the glycine derivative as reference. Since the
OPA-NAC derivatives only differ in the nature of R1 in the amino acid (R1CH (COOH)NH2), in the absence of electrostatic interactions the hydrophobic character of the substituent was responsible for retention.
Linear relationships were obtained between log of the ratiok′ of amino acid derivatives:k′ of the glycine derivative for a given mobile phase, and logP
o/w for the R1 substituent. Good correlations were also found for phenylthiohydantoin amino acid derivatives. 相似文献
993.
D. V. Shishkin A. R. Shaimuratova A. N. Lobov N. Z. Baibulatova L. V. Spirikhin M. S. Yunusov N. S. Makara N. Zh. Baschenko V. A. Dokichev 《Chemistry of Natural Compounds》2007,43(2):190-196
Derivatives of N-(2-hydroxyethyl)cytisine, N-(2-hydroxypropyl)-, N-(2-hydroxy-2-(1-adamantyl)ethyl)-, and N-(2-hydroxy-2-phenylethyl)cytisine, were synthesized by reduction of N-(2-oxopropyl)-, N-(2-oxo-2-(1-adamantyl)ethyl)-and N-(2-oxo-2-phenylethyl)cytisine with metal hydrides. The antiarrhythmic and analgesic activities of the prepared compounds
were investigated.
__________
Translated from Khimiya Prirodnykh Soedinenii, No. 2, pp. 157–162, March–April, 2007. 相似文献
994.
E. A. Belousova V. V. Koval N. I. Rechkunova S. Kh. Degtyarev O. S. Fedorova O. I. Lavrik 《Russian Chemical Bulletin》2005,54(5):1306-1310
The interaction of DNA polymerase Tte from Thermus thermophilus B35 with dUTP analog containing a fluorescein residue bound to C(5) of the base (Flu-dUTP) was studied by fluorescence titration.
The dissociation constants of the enzyme—substrate complexes in the absence and in the presence of a DNA duplex containing
an extended template and bivalent metal ions and the kinetic parameters of polymerization by DNA polymerase Tte in the presence of Flu-dUTP were determined.
__________
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 5, pp. 1268–1272, May, 2005. 相似文献
995.
996.
S. V. Kurbatova E. E. Finkelshtein E. A. Kolosova A. V. Kartashev S. N. Yashkin 《Journal of Structural Chemistry》2004,45(1):144-150
The potential of the structural analogy method in the topological studies of adamantane derivatives and analogs is demonstrated. The topological and structural characteristics of these compounds are calculated. Chromatographic retention indices were determined experimentally. Correlations between the topological indices and the physicochemical and chromatographic characteristics are investigated. 相似文献
997.
5-Arylidenes 1a and 1b, on reaction with ethyl cyanoacetate and diethyl malonate in the presence of ammonium acetate under Michael condensation, yield pyridine derivatives 2 and 3, respectively. Cyclopentapyrimidine derivative 4 can also be obtained by the reaction of 1a with malononitrile in the presence of piperidine. The reaction of 5-arylidene lb with monochloroacetic acid in an alkaline medium gives the thiazol derivative 5. Also, spiro-[3′, 5′]cyclohexenyl pyrimidine derivative 6 could be obtained from the reaction of 1d with maleic anhydride. On the other hand, 5-arylidene 1e reacts with maleic anhydride to give 2-thiobarbituric acid derivative 7. The condensation reaction of 2-thiovioluric acid 8 with some hydrazines affords the triazole derivatives 9a-d. Finally, barbituric acid condenses with isatin to give 5-arylidene 1f, which can be cyclized with phosphorous pentoxide to afford 10. 相似文献
998.
Summary A rapid and simple method for the determination of both lysinoalanine (LAL) and protein hydrolysate amino acids after derivatization
with dansyl chloride (5-dimethylaminoaphtalene-1sulfonyl chloride) and separation with RP-HPLC (UV detection) is presented.
LAL is analysed in less than 15 minutes and complete separation of 22 amino acids is achieved in less than 30 minutes using
single linear gradients of solvents (phosphate buffer and acetonitrile). Quantitative results obtained by HPLC compare well
with results of the ion-exchange chromatography (amino acid analyser). The importance of the duration of the derivatization
reaction and of the excess of reagent is discussed. As examples, the results of the determination of LAL in two samples of
base treated α-casein and 22 samples of soy protein and the results of the analysis of amino acids in two balanced diet mixtures
are presented.
Presented at the 15th International Symposium on Chromatography, Nürnberg, October 1984 相似文献
999.
Stefano Vecchio Alessia Catalani Vanessa Rossi Mauro Tomassetti 《Thermochimica Acta》2004,420(1-2):99-104
The thermal behaviour of acetanilide (Ac) and two of its analogues, namely the para-ethoxyacetanilide (p-Eto Ac) and the para-bromoacetanilide (p-Br Ac), which are used as analgesics in the pharmaceutical industry was studied with a simultaneous TG/DSC unit. The examined analgesics showed two endothermic DSC peaks due to melting and vaporization. By combining the experimental TG data with the corresponding reference vapour pressure data obtained with the Antoine equation the plot of P versus v was derived. From the slope of this equation the constant k-value was determined for Ac. Then, using the same k-value the vapour pressures of p-Eto Ac and p-Br Ac were determined in the same temperature range. The vaporization enthalpies for all the studied compounds were obtained from different methods and a very good agreement was found. Vaporization follows a zero-order kinetics. The activation energy of vaporization (Evap) was calculated from the dynamic TG experiments, using the Arrhenius equation. 相似文献
1000.
运用DFT-B3LYP/6-311G(d,p)方法,计算了所设计的三种双环HMX(2,4,6,8-四硝基-2,4,6,8-四氮杂双环[3.3.0]辛烷)衍生物分子。基于理论晶体密度和固态生成热计算衍生物分子的爆轰性能;通过前线轨道能与特征高度(h50)评价衍生物分子的感度。结果表明,理论晶体密度均高于1.90 g.cm-3,爆速高于9.0 km.s-1,爆压约为40 GPa。三种双环HMX衍生物分子是潜在的高能量密度材料。 相似文献