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51.
Luo G Malkova S Pingali SV Schultz DG Lin B Meron M Benjamin I Vanysek P Schlossman ML 《The journal of physical chemistry. B》2006,110(10):4527-4530
Synchrotron X-ray reflectivity is used to study the electron density as a function of depth through the bulk nitrobenzene-water interface at four different temperatures. The measured interfacial width differs from the predictions of capillary wave theory with a progressively smaller deviation as the temperature is raised. Computer simulations suggest the presence of both molecular layering and dipole ordering parallel to the interface. Either layering or a bending rigidity, that can result from dipole ordering, can explain these measurements. 相似文献
52.
We examine using molecular dynamics simulations the rate and mechanism of water molecules exchange around the Li(+) and Na(+) ions during ion transfer across the interface between water and nitrobenzene. As the ions are transferred from the water to the organic phase, they keep their first hydration shell and an incomplete second shell. The rate of water exchange between the first shell and the rest of the interfacial water molecule decreases during the transfer, which is consistent with an increase in the barrier along the ion-water potential of mean force. While in bulk water the exchange of water molecules around the Li(+) follows an associative (A) or associative interchange (I(a)) type mechanism, the fraction of exchange events of type A increases at the interface. In contrast, while in bulk water the exchange of water molecules around the six coordinated Na(+) hydrated species mainly follows a dissociative mechanism, the situation at the interface involves an equilibrium interchange between the four- and five-coordinated hydrated ion. Simulation of the reversed process, in which the hydrated Li(+) ion is transferred to the aqueous phase, shows the same general behavior as a function of location from the interface. 相似文献
53.
The photodissociation of ICN adsorbed at the liquid/vapor interface of water is studied using classical molecular dynamics with nonadiabatic surface hopping. The cage escape, geminate recombination to form ICN and INC and the subsequent vibrational relaxation of these two molecules (on their ground electronic states) is compared with the same process in bulk water and with previous photodissociation studies at liquid interfaces. We find that the reduced surface density and weaker solvent-solute interactions give rise to reduced rate of nonadiabatic transitions and that the probability for cage escape at the interface is significantly enhanced due to the possibility that one or both of the photodissociation fragments desorb into the gas phase. The overall desorption probability varies from 75% to 92% for ICN initially located just below the Gibbs surface (50% bulk density) to ICN located just above the Gibbs surface, respectively. The corresponding geminate recombination probabilities are 18% and 9%, respectively. The vibrational relaxation rate of the recombined ICN is slower than in the bulk by a factor of 2.3. 相似文献
54.
M. J. Ablowitz B. Ilan E. Schonbrun R. Piestun 《Theoretical and Mathematical Physics》2007,151(3):723-734
We compute and study localized nonlinear modes (solitons) in the semi-infinite gap of the focusing two-dimensional nonlinear Schrödinger (NLS) equation with various irregular lattice-type potentials. The potentials are characterized by large variations from periodicity, such as vacancy defects, edge dislocations, and a quasicrystal structure. We use a spectral fixed-point computational scheme to obtain the solitons. The eigenvalue dependence of the soliton power indicates parameter regions of self-focusing instability; we compare these results with direct numerical simulations of the NLS equation. We show that in the general case, solitons on local lattice maximums collapse. Furthermore, we show that the Nth-order quasicrystal solitons approach Bessel solitons in the large-N limit. 相似文献
55.
A nonlinear model of spin-wave excitation using a point contact in a thin ferromagnetic film is introduced. Large-amplitude magnetic solitary waves are computed, which help explain recent spin-torque experiments. Numerical simulations of the fully nonlinear model predict excitation frequencies in excess of 0.2 THz for contact diameters smaller than 6 nm. Simulations also predict a saturation and redshift of the frequency at currents large enough to invert the magnetization under the point contact. The theory is approximated by a cubic complex Ginzburg-Landau type equation. The mode's nonlinear frequency shift is found by use of perturbation techniques, whose results agree with those of direct numerical simulations. 相似文献
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[reaction: see text] Cyclopropenylcarbinol derivatives are regio- and diastereoselectively reduced with LiAlH(4) in Et(2)O into trans-cyclopropylcarbinols as a single isomer. The regioselectivity of the hydroalumination reaction on the cyclopropenyl ring has been mapped out by deuterium labeling experiments. 相似文献
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Dr. Pavel Starkov Prof. Dr. Timothy F. Jamison Prof. Dr. Ilan Marek 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(14):5278-5300
Among the numerous approaches and reagents employed for electrophilic amination, nitrenoids have long stayed out of the limelight. Here, we systematically review the discovery, structural features and chemical reactivity of these promising reagents. We highlight advances in applying the chemistry of nitrenoids as well as outline current limitations and future directions. 相似文献