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21.
An intrinsic measure of the quality of a variational wave function is given by its overlap with the ground state of the system. We derive a general formula to compute this overlap when quantum dynamics in imaginary time is accessible. The overlap is simply related to the area under the E(tau) curve, i.e., the energy as a function of imaginary time. This has important applications to, for example, quantum Monte Carlo simulations where the overlap becomes as a simple by-product of routine simulations. As a result, we find that the practical definition of a good variational wave function for quantum Monte Carlo simulations, i.e., fast convergence to the ground state, is equivalent to a good overlap with the actual ground state of the system. 相似文献
22.
Elizabeth A. Jaramillo Mauro S. Ferreira Santos Aaron C. Noell Maria F. Mora 《Electrophoresis》2021,42(19):1956-1964
In situ missions of exploration require analytical methods that are capable of detecting a wide range of molecular targets in complex matrices without a priori assumptions of sample composition. Furthermore, these methods should minimize the number of reagents needed and any sample preparation steps. We have developed a method for the detection of metabolically relevant inorganic and organic anions that is suitable for implementation on in situ spaceflight missions. Using 55 mM acetic acid, 50 mM triethylamine, and 5% glycerol, more than 21 relevant anions are separated in less than 20 min. The method is robust to sample ionic strength, tolerating high concentrations of background salts (up to 900 mM NaCl and 300 mM MgSO4). This is an important feature for future missions to ocean worlds. The method was validated using a culture of Escherichia coli and with high salinity natural samples collected from Mono Lake, California. 相似文献
23.
Homogeneous and unimolecular gas‐phase thermal decomposition kinetics of methyl benzoylformate: experimental and theoretical study 下载免费PDF全文
Yeljair Monascal Alexis Maldonado José R. Mora Tania Córdova Gabriel Chuchani 《Journal of Physical Organic Chemistry》2015,28(1):40-46
The kinetics of the gas‐phase thermal decomposition of the α‐ketoester methyl benzoylformate was carried out in a static system with reaction vessel deactivated with allyl bromide, and in the presence of the free radical inhibitor propene. The rate coefficients were determined over the temperature range of 440–481 °C and pressures from 32 to 80 Torr. The reaction was found to be homogenous, unimolecular and obey a first‐order rate law. The products are methyl benzoate and CO. The temperature dependence of the rate coefficient gives the following Arrhenius parameters: log10 k (s?1) = 13.56 ± 0.31 and Ea (kJ mol?1) = 232.6 ± 4.4. Theoretical calculations of the kinetic and thermodynamic parameters are in good agreement with the experimental values using PBE1PBE/6‐311++g(d,p). A theoretical Arrhenius plot was constructed at this level of theory, and the good agreement with the experimental Arrhenius plot suggests that this model of transition state may describe reasonably the elimination process. These results suggest a concerted non‐synchronous semi‐polar three‐membered cyclic transition state type of mechanism. The most advanced coordinate is the bond breaking Cδ+‐‐‐δ‐OCH3 with an evolution of 66.7%, implying this as the limiting factor of the elimination process. Copyright © 2014 John Wiley & Sons, Ltd. 相似文献
24.
Gas‐phase elimination kinetics of selected aliphatic α,β‐unsaturated aldehydes catalyzed by hydrogen chloride 下载免费PDF全文
Libia L. Julio José R. Mora Alexis Maldonado Gabriel Chuchani 《Journal of Physical Organic Chemistry》2015,28(4):261-265
The gas‐phase elimination of 2‐methyl‐2‐propenal catalyzed by HCl yields propene and CO gas, while E‐2‐pentenal with the same catalyst gives butene and CO gas. The kinetics determinations were carried out in a static system with the reaction vessels deactivated with allyl bromide and the presence of the free radical inhibitor toluene. Temperature and pressure ranges were 350.0–410.0 °C and 34–76 Torr. The elimination reactions are homogeneous and unimolecular, and follow a first‐order rate law. The rate coefficients for the reactions are expressible by the following Arrhenius equations: Data from the kinetic and thermodynamic parameters of these catalyzed elimination reactions implies a mechanism of a concerted five‐membered cyclic transition state structure for the formation of the corresponding olefin and carbon monoxide. Copyright © 2015 John Wiley & Sons, Ltd. 相似文献
25.
Inside Cover: Quinone‐Rich Poly(dopamine) Magnetic Nanoparticles for Biosensor Applications (ChemPhysChem 17/2014) 下载免费PDF全文
26.
Nasibulin Albert G. Kauppinen Esko I. Thomson Bruce A. Fernandez de la Mora J. 《Journal of nanoparticle research》2002,4(5):449-453
Polyethylene glycol (PEG) molecules with masses below 1300amu are electrosprayed (ES) from solution, mobility-selected at high resolution in a differential mobility analyzer (DMA), collected on a grid and imaged by transmission electron microscopy (ES–DMA–TEM). The DMA resolves individual n-mers, and selects only one out of the many present in the original sample. Ion identity is established from parallel mass spectra (ES-MS). The images reveal spherical particles 1.46nm in diameter, in good agreement with the known ion mass and bulk density. The DMA-selection technique opens new paths for the study of very small particles. 相似文献
27.
R.?CombescotEmail author C.?Mora 《The European Physical Journal B - Condensed Matter and Complex Systems》2005,44(2):189-202
We explore the nature of the transition to the Fulde-Ferrell-Larkin-
Ovchinnikov superfluid phases
in the low temperature range in two dimensions, for the simplest
isotropic BCS model. This is done by applying the Larkin-Ovchinnikov
approach to this second order transition. We show that there is a
succession of transitions toward ever more complex order parameters
when the temperature goes to zero. This gives rise to a cascade with, in
principle, an infinite number of transitions. Except for one case, the
order parameter at the transition is a real superposition of cosines with
equal weights. The directions of these wavevectors are equally spaced
angularly, with a spacing which goes to zero when the temperature goes
to zero. This singular behaviour in this T = 0 limit is deeply linked to
the two-dimensional nature of the problem. 相似文献
28.
Martínez-Teipel B Teixidó J Pascual R Mora M Pujolà J Fujimoto T Borrell JI Michelotti EL 《Journal of combinatorial chemistry》2005,7(3):436-448
Heterocyclic demonstration libraries for agrochemical screening were prepared from the common intermediates 2-methoxy-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitriles (1), using standard solution-phase techniques. A total of 18 screening libraries were prepared in good to excellent yields. Several members of these libraries were active in the first level of agrochemical screening, especially in the fungicide screen. 相似文献
29.
We define the algorithmic complexity of a quantum state relative to a given precision parameter, and give upper bounds for various examples of states. We also establish a connection between the entanglement of a quantum state and its algorithmic complexity. 相似文献
30.