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11.
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Basic principles of the generalized lattice model of multicomponent condensed systems are formulated. Short-range parts of interatomic interactions are taken into account by means of the geometric constraints method. Long-range parts of the interactions are taken into account in mean field approximation. The expression for Helmholtz free energy is obtained. A system of integral equations for the equilibrium distributions of components is derived. The asymptotic properties of its solutions are investigated. Moment expansion of interatomic interactions and localization of integral terms in free energy is obtained. A Ginzburg–Landau-like functional of free energy is derived. 相似文献
13.
The cocrystal of 1,2-bis(diphenylphosphinoyl)ethane (DPPEO) with phenol (1:1) were studied theoretically with AM1, PM3, MNDO and MINDO/3 semi-empirical methods to elucidate its structure. The bond lengths and angles from theoretical studies of molecule DPPEO/phenol (1:1) were found to be as expected. Theoretical results, concerning with intermolecular van der Waals forces in cocrystal, were compared with the previously obtained experimental data and AM1 results were found to be the best fit for bond lengths and angles of DPPEO/phenol. 相似文献
14.
O. V. Sizova E. P. Sokolova V. I. Baranovskii D. A. Rozmanov O. A. Tomashenko 《Journal of Structural Chemistry》2004,45(5):762-770
Ab initio MP2 calculations with several basis sets proved the existence of a stable benzonitrile dimer with a planar structure and a short contact between the H atom of one molecule and the N atom of another. The structure is greatly stabilized by attraction between the neighboring oppositely directed dipoles and donor-acceptor interaction between the orbital of the lone electron pair of the N′ atom and the vacant antibonding orbital localized on the C-H bond.Original Russian Text Copyright © 2004 by O. V. Sizova, E. P. Sokolova, V. I. Baranovskii, D. A. Rozmanov, and O. A. Tomashenko__________Translated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 5, pp. 807–815, September–October, 2004. 相似文献
15.
The ultraviolet band systemsA
1Π-X
1Σ+ of P14N and P15N were excited in an electrodeless tube containing traces of phosphorus specpure nitrogen and neon using a microwave discharge
(2450 MHz). Bands of the isotopic species, P15N, were obtained using15N2 enriched to 95.5%. Rotational analyses of eleven bands of P14N and sixteen bands of P15N were carried out. Three perturbing statese
3Σ−,d
3Δ andb
3Π, arising from the lower valence configurations were identified from the observed perturbations in thev′=0–4 levels of theA
1Π state. Deperturbation studies led to the determination of molecular constants of the perturbing states. Vibrational assignments
of the perturbing states were made from isotope shift studies. 相似文献
16.
Jack Harrowfield Dominique Matt 《Journal of inclusion phenomena and macrocyclic chemistry》2004,50(3-4):133-150
The problems involved in identifying and quantifying labile interactions considered to influence complex compound structures are highlighted through the assessment of four different families of metal complexes for which extensive crystallographic data are available. Modification of the charge distribution within a ligand molecule as a result of coordination is one factor with a number of ramifications. A detailed analysis of evidence for both intra- and inter-molecular attractions in dimethylsulfoxide complexes of metal perchlorates is used to provide a basis for the consideration of weak interactions between complex ions involving forces including phenyl-group attractions, hydrogen bonding and cavity inclusion. 相似文献
17.
An effective residual interaction between particles and holes for shell model calculations around 208Pb, derived from the interaction between free nucleons, is compared with the measured properties of proton-hole neutron states
in 208Tl and the interaction between proton holes is adjusted to newly measured level energies in 206Hg. These interaction elements are particularly relevant for neutron-rich nuclei. The adjustment of two mixing elements reproduces
the known γ-decay data in 208Tl.
Received: 2 April 2002 / Accepted: 2 May 2002 相似文献
18.
19.
F. Rubio F. García H. D. Burrows A. A. C. C. Pais A. J. M. Valente M. J. Tapia J. M. García 《Journal of polymer science. Part A, Polymer chemistry》2007,45(9):1788-1799
The interaction between trivalent lanthanide ions and poly(1,4,7,10,13‐pentaoxacyclopentadecan‐2‐yl‐methyl methacrylate), PCR5, in aqueous solution and in the solid state have been studied. In aqueous solution, evidence of a weak interaction between the lanthanides and PCR5 comes from the small red shift of the Ce(III) emission spectra and the slight broadening of the Gd(III) EPR spectra. From the Tb(III) lifetimes in the presence of H2O and D2O the loss of one or two water coordinated molecules is confirmed when Tb(III) is bound to PCR5. An association constant of the order of 200 M?1 was obtained for a 1:1 (lanthanide:15‐crown‐5) complex from the shift of the polymer NMR signals induced by Tb(III). A similar association constant is obtained from the differences of the molar conductivity of Ce(III) solution at various concentrations in presence and absence of PCR5. When Tb(III) is adsorbed on PCR5 membranes, lifetime experiments in H2O and D2O confirm the loss of 5 or 6 water coordinated molecules indicating that in solid state the lanthanide(III)‐PCR5 interaction is stronger than in solution. The adsorption of Ce(III) in PCR5 membranes shows a Langmuir type isotherm, from which an equilibrium constant of 39 M?1 has been calculated. SEM shows that the membrane morphology is not much affected by lanthanide adsorption. Support for lanthanide ion–crown interactions comes from ab initio calculations on 15‐crown‐5/La(III) complex. © 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 1788–1799, 2007 相似文献
20.