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41.
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P. Medinger Fr. Michel E. Mach M. Fischler Ch. Sch?tzlein W. Schulte F. Wobisch F. Schaffer und O. Schuppli 《Fresenius' Journal of Analytical Chemistry》1922,61(8-9):362-363
Ohne Zusammenfassung 相似文献
43.
Malkin E Repiský M Komorovský S Mach P Malkina OL Malkin VG 《The Journal of chemical physics》2011,134(4):044111
The effect of a finite size model for both the nuclear charge and magnetic moment distributions on calculated EPR hyperfine structure have been studied using a relativistic four-component method based on density functional theory. This approach employs a restricted kinetically balanced basis (mDKS-RKB) and includes spin-polarization using noncollinear spin-density exchange-correlation functionals in the unrestricted fashion. Benchmark calculations have been carried out for a number of small molecules containing Zn, Cd, Ag, and Hg. The present results are compared with those obtained at the Douglas-Kroll-Hess second order (DKH-2) method. The dependence of the results on the quality of the orbital and auxiliary basis sets has been studied. It was found that some basis sets contain irregularities that deteriorate the results. Especial care has to be taken also on the construction of the auxiliary basis for fitting the total electron and spin-densities. 相似文献
44.
Lovelle M Mach T Mahendran KR Weingart H Winterhalter M Gameiro P 《Physical chemistry chemical physics : PCCP》2011,13(4):1521-1530
Outer membrane channels in gram-negative bacteria are implicated in the influx of the latest generation of cephalosporins. We have measured the interaction strengths of ceftriaxone, cefpirome and ceftazidime in the two most abundant outer membrane porins of Escherichia coli, OmpF and OmpC, by both ion current fluctuations through single protein channels and fluorescence quenching. Statistical analysis of individual antibiotic entry events in membrane-incorporated porins yielded the kinetic rates and the equilibrium binding constant of each antibiotic-porin pair. Affinity constants were independently obtained by measuring the static quenching of inherent tryptophan fluorescence in the porins in the presence of the antibiotics. Through an empirical inner filter effect correction we have succeeded in measuring the chemical interaction of these strongly absorbing antibiotics, and obtained a qualitative agreement with conductance measurements. The interaction of all three antibiotics is smaller for OmpC than OmpF, and in the case of each porin the interaction strength series ceftriaxone > cefpirome > ceftazidime is maintained. 相似文献
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E.?Ruchowska W.?A.?P?óciennik H.?Mach K.?Gulda B.?Fogelberg H.?Gausemel L.?M.?Fraile W.?Kurcewicz K.?Mezilev M.?Sanchez-Vega 《The European Physical Journal A - Hadrons and Nuclei》2010,45(1):1-10
Lifetime measurements of excited states in 149Nd have been performed using the advanced time-delayed b \beta
g \gamma
g \gamma(t) method. Half-lives of 14 excited states in 149Nd have been determined for the first time or measured with higher precision. Twelve new g \gamma -lines and 5 new levels have been introduced into the decay scheme of 149Pr based on results of the g \gamma
g \gamma coincidence measurements. Reduced transition probabilities have been determined for 40 g \gamma -transitions in 149Nd . Configuration assignments for 6 rotational bands in 149Nd are proposed. Enhanced E1 transitions indicate that the ground-state band and the band built on the 332.9keV level constitute a pair of the Kp = 5/2±\ensuremath K^{\pi} = 5/2^{\pm} parity doublet bands. Potential energy surfaces on the (b2,b3)\ensuremath (\beta_{2},\beta_{3}) -plane have been calculated for the lowest single quasi-particle configurations in 149Nd using the Strutinski method and the axially deformed Woods-Saxon potential. The predicted occurrence of the octupole-deformed
K = 5/2 configuration is in agreement with experiment. Unexpectedly low |D0|\ensuremath \vert D_0\vert values obtained for the Kp = 5/2±\ensuremath K^{\pi} = 5/2^{\pm} parity doublet bands may result from cancellation between the proton and neutron shell correction contributions to |D0|\ensuremath \vert D_0\vert . 相似文献
48.
Janousek Z Dostál R Machácek J Hnyk D Stíbr B 《Dalton transactions (Cambridge, England : 2003)》2006,(39):4664-4671
Reactions between closo-1,2-C(2)B(8)H(10) (1) and amines of general formulation R(1)R(2)NH (where R(1), R(2) = H, H; Me, H; t-Bu, H and Et, Et) resulted in a straightforward cluster expansion and formation of the 11-vertex arachno-azadicarbaboranes of the 1,1-R(1),R(2-)1,6,9-NC(2)B(8)H(11) (2) cluster constitution (where R(1), R(2) = H, H 2a; Me, H 2b; t-Bu, H 2c and Et, Et 2d) in yields 10-75%, depending on the nature of the amine used. The reactions are the first example of a direct closo to arachno transformation in the area of cluster-boron compounds. Compounds 2b and 2c were isolated in two isomeric forms anti- and syn- that differ in the positioning of the t-Bu substituent with respect to the bridging hydrogen site. Deprotonation of compounds 2 generally leads to removal of the bridging proton and formation of the [1,1-R(1),R(2-)1,6,9-NC(2)B(8)H(11)](-) (2-) anions that, in the case of the monoalkylated Me and t-Bu derivatives, adopt only an anti configuration. The structure of anti-2c was determined by X-ray diffraction analysis and the geometries of the parent compound and the corresponding syn and anti isomers were optimised at the RMP2/6-31G* level. The composition of all compounds is consistent with the results of mass spectrometry and multinuclear ((1)H and (11)B) spectroscopy complemented by two-dimensional [(11)B-(11)B]-COSY and (1)H{(11)B(selective)} NMR measurements. Experimental (11)B chemical shifts generally show acceptable agreement with theoretical values calculated by GIAO methods, in particular at GIAO-MP2/II, where possible. 相似文献
49.
The structure and stability of the helio hydrogen cyanide molecular ion, HeCNH2+, is investigated by standard quantum chemical methods. Single reference calculations are carried out using second-order perturbation theory (MP2), the coupled cluster expansion in the CCSD approximation, and the hybrid approach using a perturbative estimate of the triple excitation energy component designated CCSD(T). Multireference calculations using a complete active space (CASSCF) and a second-order perturbation theory estimate of correlation effects (CASPT2) are reported. 相似文献
50.