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251.
By density functional methods we characterize the bonding and charge distribution in complexes of benzene with dearomatizing agents tpReCO(L), tpMoNO(L), and tpWNO(L), where tp = hydrido Tris (pyrazolyl)borate), for a range of ligands L. Our LSDA and B3LYP density functional calculations use the Spartan LACVP+ basis and pseudopotential on Re, Mo, and W and 6-31G* on light atoms. The binding energy is strongly dependent on the nature of the ligand L, being greatest for L = ammonia and N-methylimidazole and weakest for CH3NC and CO. We find a correlation between strength of binding and electron transfer from the dearomatizing agents toward benzene. For the most strongly bound systems we find substantial (up to 500 millielectrons) charge transfer towards benzene, while for the most weakly bound systems charge is withdrawn from benzene. Structural details illustrate the ability of Re, Mo, and W species to dearomatize complexed benzene, which is extensive for all but the most weakly bound species with L = MeNC and CO. Re and W dearomatizing agents, which are computed and observed to form stable complexes with benzene, may be economic alternatives to osmium dearomatizing agents. 相似文献
252.
E. V. Boltukhina F. I. Zubkov A. V. Varlamov 《Chemistry of Heterocyclic Compounds》2006,42(8):971-1001
Data for 1966–2004 on methods for the construction of tetracyclic systems in which an isoindole ring is condensed with quinoline
and isoquinoline fragments on the [1,2] side are reviewed. Methods and conditions for the synthesis of isoindoloquinolines
and isoindoloisoquinolines are examined. Examples of the synthesis of physiologically active natural alkaloids possessing
the structure of these condensed isoindoles are presented.
__________
Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 8, pp. 1123–1157, August, 2006. 相似文献
253.
254.
255.
The ethanol effect on the Trichoderma reesei cellulases was studied to quantify and clarify this inhibition type. To determine inhibition parameters of crude cellulase
and purified exoglucanase Cel7A, integrated Michaelis-Menten equations were used assuming the presence of two inhibitors:
cellobiose as the reaction product and ethanol as a possible bioproduct of cellulose fermentation.
It was found that hydrolysis of cellulose by crude enzyme follows a model that considers noncompetitive inhibition by ethanol,
whereas Cel7A is very slightly competitively inhibited. Crude cellulase is much more inhibited (K
iul=K
icl=151.9 mM) than exoglucanase Cel7A (K
icl=1.6 × 1015 mM). Also, calculated inhibition constants showed that cellobiose inhibition is more potent than ethanol inhibition both for
the crude enzyme as well as exoglucanase Cel7A. 相似文献
256.
257.
The molecular weight distribution (MWD) and arm length distribution of AB, Ar type condensation polymers obtained by adding AB monomers in batches have been derived by statistical and kinetic methods. Calculations show the MWD of condensation polymers obtained by this process is much narrower than that of one batch reaction and agrees with the Monte Carlo results very well. 相似文献
258.
Th.?Monovasilis Z.?Kalogiratou T.E.?SimosEmail author 《Journal of mathematical chemistry》2005,37(3):263-270
The computation of the energy eigenvalues of the one-dimensional time-independent Schrödinger equation is considered. Exponentially fitted and trigonometrically fitted symplectic integrators are obtained, by modification of the first and second order Yoshida symplectic methods. Numerical results are obtained for the one-dimensional harmonic oscillator and Morse potential.AMS subject classification: 65L15Funding by research project 71239 of Prefecture of Western Macedonia and the E.U. is gratefully acknowledged. 相似文献
259.
O. F. Shlensky 《Journal of Thermal Analysis and Calorimetry》1993,40(3):941-947
New modifications of a contact heater are suggested for investigating thermal decomposition processes, as well as for determining
kinetic characteristics of substances under conditions of intense heating to a fixed constant temperature.
Zusammenfassung Zur Untersuchung von thermischen Zersetzungsprozessen und der Bestimmung der Reaktionskinetik von Substanzen bei intensivem Erhitzen auf vorgegebene konstante Temperaturen wird eine neue Abart von Kontakterhitzern beschrieben.相似文献
260.
Convex programs with an additional reverse convex constraint 总被引:2,自引:0,他引:2
H. Tuy 《Journal of Optimization Theory and Applications》1987,52(3):463-486
A method is presented for solving a class of global optimization problems of the form (P): minimizef(x), subject toxD,g(x)0, whereD is a closed convex subset ofR
n
andf,g are convex finite functionsR
n
. Under suitable stability hypotheses, it is shown that a feasible point
is optimal if and only if 0=max{g(x):xD,f(x)f(
)}. On the basis of this optimality criterion, the problem is reduced to a sequence of subproblemsQ
k
,k=1, 2, ..., each of which consists in maximizing the convex functiong(x) over some polyhedronS
k
. The method is similar to the outer approximation method for maximizing a convex function over a compact convex set. 相似文献