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The C2H4 was investigated ab initio for the equilibrium distance of the centers, taking all 16 electrons into account, using the Allgemeines Programmsystem/SCF ? MO ? LC (LCGO ) Methode. A total energy of ?76.77 a.u. and an ionization energy of 10.55 eV were found. 相似文献
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The photoelectron(PE)spectrum of tricyclo[3.1.0.02,6] hex-2-ene(benzvalene 1) has been recorded. The first four bands in the PE spectrum of 1 can be assigned to transitions to 2B2, 2A1, 2A2 and 2B1 states of 11. This assignment is discussed in terms of the results of semiempirical and ab initio calculations on 1. Furthermore the highest occupied MO's of 1 are derived qualitatively from an interaction diagram between a distorted bicyclobutane and an ethylene moiety. 相似文献
5.
The molybdenum complexes of Schiff base ligands viz. [MoO2LH2O] where L1 = tris(hydroxymethyl)(salicylide-neamino)methane, L2 = tris(hydroxymethyl)(2,3-dihydroxybenzylideneamino)methane and L3 = tris(hydroxymethyl)(2,3,4-trihydroxybenzylideneamino)methane have been synthesized and characterized by spectroscopic and electrochemical techniques. The X-ray crystal structure of the complex [MoO2L1H2O] reveals a distorted octahedral geometry with one ligand and a water molecule coordinated to the MoO2 center. No previous complex of this type contains a coordinated water molecule. The complex undergoes an oxotransfer in the presence of Bu3P to form a -oxobridged molybdenum(V,V) dimer. This rules out Mo—S coordination as a prerequisite for oxotransfer in such molybdenum(VI) complexes. 相似文献
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J. Flad H. Stoll H. Preuss 《Zeitschrift für Physik D Atoms, Molecules and Clusters》1987,6(2):193-198
Having studied free silver clusters by quantum chemical calculations we now present a method to take into account the influence of a silver halide surface on adsorbed silver clusters. The model for the surface will be a silver halide cluster as frozen crystal section. The interactions are discussed in detail; a new bromide pseudopotential may be of special interest. Results with this method will be given in subsequent papers. 相似文献
7.
G. Baumgartner H. P. Keller W. Preuss 《Zeitschrift für Physik D Atoms, Molecules and Clusters》1986,1(3):295-302
We have determined effective cross-sections for resonant transfer of excitation energy from state-selected Li2 molecules to ground state Li atoms $$Li_2 A\left( {\upsilon ',J'} \right) + Li2S \to Li_2 X\left( {\upsilon '',J''} \right) + Li2P$$ with two different experimental techniques. Absolute cross-sections were derived from lifetime measurements of 114 rotational levels of theA-state subject to resonant collisions which belong to vibrational statesv′=4, 5, 6, 7 and 11 of6Li2 and7Li2. Cross-sections amount to several thousand Å2 dropping off sharply with a resonance half-width of about 16 cm?1. The resonance behaviour of the collision cross-section inferred from lifetime data could be confirmed by a double resonance technique probing the number of excited atoms with a second laser while the first laser was scanned over the Li2 X?A absorption band. Due to their high reliability our data prove a good basis for the test of theoretical models. In contrast to earlier investigations significant deviations were found to exist between the measured cross-sections and those predicted by the first-order dipole-dipole scattering theory. 相似文献
8.
Schaefer M Gross W Preuss M Ackemann J Gebhard MM 《Bioelectrochemistry (Amsterdam, Netherlands)》2003,61(1-2):85-92
We determined water content and water distribution by fitting dielectric spectra of ischemic canine hearts between 5 MHz and 3 GHz with a newly developed model which describes heart cells and subcellular organelles as rotational ellipsoids filled with electrolyte enclosed by an isolating membrane. The fraction of dry material is modelled by spherical particles with a small dielectric permittivity. Free model parameters were water content, cell volume fraction, and the conductivity of the electrolytes. Resulting model parameters were compared to data from tissue desiccation and to conductivity changes produced by protons and lactate ions. We investigated hearts in two states: during ischemia after interruption of blood flow (pure ischemia, PI, n=5) and during ischemia after resuscitation with Tyrode's solution (IAR, n=14).The difference between water content determined by tissue desiccation and by dielectric spectroscopy was less than 0.5%. During 360 min of ischemia, water content in IAR decreased from 85+/-1.6% to 83+/-2.2% and in PI from 80+/-0.8% to 78+/-1.5%. Cellular volume fraction in IAR increased from 0.47+/-0.045 to 0.63+/-0.031 and in PI from 0.62+/-0.014 to 0.73+/-0.013, which is consistent with published morphometric data. After 180 min of ischemia, the increase of the cytosolic conductivity was 0.14+/-0.02 S/m as calculated from the dielectric spectrum and was similar to the conductivity increase which was roughly estimated on the basis of tissue lactate concentration.In conclusion, dielectric spectroscopy combined with our model analysis facilitates the monitoring of water content and distribution by means of nondestructive surface probes. 相似文献
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Four density functionals — including that recently introduced by Perdew ((1986) Phys Rev B33: 8822)—are tested for first-row atoms, hydrides and dimers. Calculated contributions of the correlation energy to the ionization potentials and electron affinities of atoms and to the dissociation energies of molecules are compared with empirical values which were reevaluated for this purpose. An improvement over Hartree-Fock is found in all cases if the self-interaction or the gradient correction are included in the density functional, although there is a rather large variation in the accuracy of the predictions. 相似文献