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1.
2.
I. Angeli 《Acta Physica Hungarica A》2006,25(1):47-56
The smooth N and Z dependence of nuclear rms charge radii is interpereted by a two-liquid drop model with ?p+?n=?0=const. Proton and neutron radii R p and R n are given in closed form. In addition to rms charge radii, the model yields the nucleon number dependence of the skin thickness, s, e.g. ds=0.00124×dA for Sn isotopes, in agreement with experimental results and theoretical calculations. A strong correlation between the two global parameters of the model — including s stthe skin thickness of the stable isotope — is established. If s stis taken from experiment, the other parameter is also fixed; this parameter (m) characterizes the restoring force responsible for the skin thickness. Its value m=2.2 suggests that — in addition to the number of nucleons in the skin — the skin thickness also influences the distribution of “surplus” nucleons between volume and skin. 相似文献
3.
Monotone Chemical Reaction Networks 总被引:2,自引:1,他引:2
Patrick De Leenheer David Angeli Eduardo D. Sontag 《Journal of mathematical chemistry》2007,41(3):295-314
We analyze certain chemical reaction networks and show that every solution converges to some steady state. The reaction kinetics
are assumed to be monotone but otherwise arbitrary. When diffusion effects are taken into account, the conclusions remain
unchanged. The main tools used in our analysis come from the theory of monotone dynamical systems. We review some of the features
of this theory and provide a self-contained proof of a particular attractivity result which is used in proving our main result. 相似文献
4.
The dissociation of SF5Cl and CF3I sensitized by multiphoton excitation of SF6 by a pulsed CO2 laser has been studied versus pressure, laser fluence, inert gas and optical frequency. Isotopic effects have been observed between 32SF5Cl/33SF5Cl and between 13CF3I/12CF3I and selectivity factors as high as α?1 = 1.57 or α = 1.23 obtained. 相似文献
5.
Celestino Angeli Stefano Borini Renzo Cimiraglia 《Theoretical chemistry accounts》2004,111(2-6):352-357
n–electron valence state perturbation theory (NEVPT) is a form of multireference perturbation theory where all the zero-order wave functions are of multireference nature, being generated as eigenfunctions of a two–electron model Hamiltonian. The absence of intruder states makes NEVPT an interesting choice for the calculation of electronically excited states. Test calculations have been performed on several valence and Rydberg transitions for the formaldehyde and acetone molecules; the results are in good accordance with the best calculations and with the existing experimental data.Contribution to the Jacopo Tomasi Honorary Issue 相似文献
6.
The reaction of thiazolidines 2 and 7 with borane was investigated. It gave N-methylcysteamines 3 and 8 through thiazolidine ring opening. Sodium borohydride and lithium aluminum hydride were ineffective. 相似文献
7.
M. Oklobdija G. Comisso E. Decorte T. Kova
C. Angeli F. Moimas P. Zanon F. Zonno R. Toso V. unji 《Journal of heterocyclic chemistry》1983,20(5):1335-1338
Attempting some new approaches to 5,11-dihyro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one ( 6 ), compounds 8, 10 and 11 were prepared. Ring enlargement of 4 into 6 failed, as well as condensation of 10 and 11 into ID, which is the potential precursor of pirenzepin (11-[2′-(4″-methylpiperazin-1″-yl)]acetyl derivative of 6 ) via an envisaged intramolecular Diels-Alder reaction. Model compounds 5 and 13 were prepared and their behaviour in analogous reactions explained the failures of the intended transformations of 4 , as well as of condensation of 10 and 11 . 相似文献
8.
Celestino Angeli Renzo Cimiraglia Maurizio Persico Alessandro Toniolo 《Theoretical chemistry accounts》1997,98(1):57-63
We discuss the “three class” approximation to full multireference perturbation CI, which greatly reduces the computational
effort by restricting the summation of diagrams to determinants belonging to a subspace of the zero-order space. In the framework
of the CIPSI algorithm, we propose a new extrapolation procedure allowing recovery of the full “two class” results. The new
procedure is applied to complete active spaces (CAS) and to individually selected zero-order spaces. Comparison with a full
two class calculation on a CAS shows a reduction of computer time of one or two orders of magnitude in the tests presented
here, with an accuracy in the order of 0.1 kcal/mol. Our procedure can thus compete with the CASPT2 algorithm, specifically
conceived to deal with CAS. In the case of selected zero-order spaces, the speed-up is less dramatic but the method still
retains its advantages.
Received: 12 June 1997 / Accepted: 31 July 1997 相似文献
9.
Günther Snatzke Cristina Angeli Enio Decorte Flavio Moimas Biserka Koji-Prodi Ziva Ruzi-Toro Vitomir Sunji 《Helvetica chimica acta》1986,69(3):734-748
Hydrogenation of the ketone group in di-O-benzylderivative ( 8 ) of the known macrocyclic lactone zeralenone ( 7 ) using a novel chiral borane complex 3 . BH3, prepared in situ, proceeded at lower temperatures with moderate diastereoselectivity (~40%, d. e. at ?60°). Unsaturated diastereomers 9 and 10 were separated, and 9 converted into zeranol ( 11 ), a known anabolic agent. Restricted conformational mobility at lower temperatures is assumed for the intermediate 8 on the basis of the temperature-dependent CD spectra of its acetyl congeners 18 and 19 . X-Ray structure analysis of 7-O-acetylderivative ( 13 ) of 11 revealed the (R)-configuration at C(7). Two crystallographically independent H2O molecules are involved in the H-bonds, one of them (O(21)) rises the helices of the molecules of 13 along b. Small positive torsional angle [C(16)-]C(161)-C(1) [=O] (+19.3°), transoid(E) conformation of the lactone group, and nearly achiral arrangement of the C(11)-C(12) bond (torsional angle [C(11)-]C(12)-C(121)[C(161)] is ?93°) are the main conformational features that differentiate the macrocylic RAL (resorcinic-acid lactone) derivatives from the 6-membered lactone derivative 20 , studied earlier by CD. Consequently, the rules developed for the CD effects within conjugation band (around 270 nm), and n→π* band (around 255 nm) of the latter compound, cannot be applied the macrocyclic lactones. 相似文献
10.