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41.
Computational schemes are presented with which to evaluate the electrostatic Coulomb energy in relativistic molecular electronic
structure calculations using a basis of four-component Dirac spinor amplitudes. We demonstrate that algorithms may be constructed
and implemented which differ only in minor details from those in common use in nonrelativistic quantum chemistry, and that
the four-component formalism is neither as complicated nor as expensive as has been suggested recently in the literature.
Spherically symmetrical atomic basis sets are presented which indicate that accurate representations of the Coulomb energy
may be obtained using modest expansions of the electronic density in a scalar auxiliary basis set of spherical harmonic Gaussian-type
functions.
Received: 15 April 2002 / Accepted: 15 May 2002 / Published online: 29 July 2002 相似文献
42.
43.
Summary. Parameters of the formalism [1–6] describing spin crossover in the solid state have been defined via molecular potentials in model systems of neutral and ionic complexes. In the first instance Lennard-Jones and electric dipole–dipole potentials have been used whereas in ionic systems Lennard-Jones and electric point-charge potentials have been used. Electric dipole–dipole interaction of neutral complexes brings about
a positive excess energy controlled by the difference of electric dipole moments of HS and LS molecules. Differences of the
order of Δμ = 1–2 D cause an abrupt spin crossover in systems with T1/2 = 100–150 K. Magnetic coupling contributes both to the excess energy and excess entropy, however the overall effect is equivalent
to a modest positive excess energy. Ionic systems in the absence of specific interactions are characterised by very small
excess energies corresponding to practically linear van’t Hoff plots. Detectable positive and negative excess energies in these systems may arise from interactions of ligands belonging
to neighbouring complexes. The HOMO–LUMO overlap in HS–LS pairs can bring about a nontrivial variation of the shape of transition
curves. Examples of regression analysis of experimental transition curves in terms of molecular potentials are given. 相似文献
44.
Rotation matrices were expressed in terms of Gaunt coefficients and complex spherical harmonics. The rotation matrices were calculated using two different ways. In the first, Gaunt coefficients and normalized complex spherical harmonics were directly calculated using binomial coefficients; in the second, Gaunt coefficients and complex spherical harmonics were recursively calculated. The methods were compared with respect to accuracy and computation time (CPU) for low and very high quantum numbers. 相似文献
45.
46.
Chenmou Zheng Xinmin Zhang Shan He Qun Fu Deming Lei 《Journal of solid state chemistry》2003,170(2):221-226
V2O3 nanopowder with spherical particles was prepared by reducing pyrolysis of the precursor, (NH4)5[(VO)6(CO3)4(OH)9]·10H2O, in H2 atmosphere. The thermolysis process of the precursor in a H2 flow was investigated by thermogravimetric analysis and differential thermal analysis. The results indicate that pure V2O3 forms at 620°C and crystallizes at 730°C. The effects of various reductive pyrolysis conditions on compositions of V2O3 products were studied. Scanning electron micrographs show that the particles of the V2O3 powder obtained at 650°C for 1 h are spherical about 30 nm in size with more homogeneous distribution. Experiments show that nanopowder has larger adsorption capacity to gases and is more easily reoxidized by air at room temperature than micropowder. Differential scanning calorimetry experiment indicates that the temperature of phase transition of nano-V2O3 powder is −119.5°C on cooling or −99.2°C on heating. The transition heats are −12.55 J g−1 on cooling and 11.42 J g−1 on heating, respectively. 相似文献
47.
The traditional microphone configuration used to measure room impulse responses (IRs) according to ISO 3382:2009 is an omnidirectional and figure-8 microphone pair. IRs measurements were taken in a 2500-seat auditorium to determine how the results from a spherical microphone array (an mh acoustics Eigenmike-em32) compare to those from the traditional microphone setup (a Brüel & Kjær Type-4192 omnidirectional microphone and a Sennheiser MKH30 figure-8 microphone). Measurements were obtained at six receiver locations, with three repetitions each in order to first evaluate repeatability. The metrics considered in this study were: reverberation time (T30), early decay time (EDT), clarity index (C80), strength (G), lateral energy fraction (JLF) and late lateral energy level (LJ). Before calculating these quantities, the IRs were filtered to equalize the frequency response of the microphones and sound source. For the spherical array measurements, the omnidirectional (monopole) and figure-8 (dipole) patterns were extracted using beamforming. In terms of repeatability, the average standard deviation of the three measurements at each receiver location averaged across all metrics, receivers, and octave bands was found to be 0.01 just noticeable differences (JNDs). The analysis comparing the measurements from the two microphone configurations yielded differences which were less than 1 JND for the majority of metrics, with a few exceptions of EDT and C80 slightly above 1 JND. Based on this case study, these results indicate that spherical microphone arrays can be used to obtain valid room IR measurements, which will allow for the development of new metrics utilizing the higher spatial resolution made possible with spherical arrays. 相似文献
48.
Significant increases in the measured elastic moduli with decreasing indentation depth have been previously found in various polymers by indentation tests with a Berkovich tip at micro-to nanometer length scales. These increases in the determined elastic moduli were related to second order displacement gradients which increase with decreasing depth when a conical tip is applied. When a spherical tip is applied, such depth dependence should not be present as the second order displacement gradients remain essentially unchanged with indentation depth. However, these gradients should be proportional to the radius of the spherical tip. To examine the notion of second order displacement gradient dependence in measurements of elastic moduli, indentation experiments are conducted on epoxy with spherical tips of different nominal radii. Accounting for tip imperfections, an increase in the determined elastic moduli is found with decreasing tip radius, which corroborates the notion of second order displacement gradient dependence. 相似文献
49.
50.
This work presents a scalable approach for preparing spherical hollow mesoporous silica with high surface area/pore volume, serving as outstanding support for supported phosphotungstic acid catalyst with much superior catalytic performance to the one on previously reported spherical mesoporous silica toward diverse transformations, ascribed to the strengthened mass transfer and the enlarged exposure degree of acidic sites to reactants those resulting from unique hollow and mesoporous morphology. 相似文献