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81.
We calculate the medium dilepton yield from a quark-gluon plasma which has a time-dependent local momentum-space anisotropy. A phenomenological model for the hard momentum scale, p(hard)(tau), and plasma anisotropy parameter, xi(tau), is constructed which interpolates between longitudinal free streaming at early times (tautau(iso)). We show that high-energy dilepton production is sensitive to the plasma isotropization time, tau(iso), and can therefore be used to experimentally determine the time of onset for hydrodynamic expansion of a quark-gluon plasma and the magnitude of expected early-time momentum-space anisotropies. 相似文献
82.
Starting from a five-dimensional (5D) vacuum theory of gravity where the extra coordinate is considered as non-compact, we investigate the possibility of inducing four-dimensional (4D) phantom scenarios by applying form-invariance symmetry transformations. In particular we obtain phantom scenarios for two cosmological frameworks. In the first framework we deal with an induced 4D de Sitter expansion and in the second one a 4D induced model where the expansion of the universe is dominated by a decreasing cosmological parameter Λ(t) is discussed. 相似文献
83.
84.
Marisa C. Oliveira Renan A. P. Ribeiro Elson Longo Mauricio R. D. Bomio Sergio R. de Lázaro 《International journal of quantum chemistry》2020,120(22):e26368
The structural, electronic, and vibrational properties of two leading representatives of the Zn-based spinel oxides class, normal ZnX2O4 (X = Al, Ga, In) and inverse Zn2MO4 (M = Si, Ge, Sn) crystals, were investigated. In particular, density functional theory (DFT) was combined with different exchange-correlation functionals: B3LYP, HSE06, PBE0, and PBESol. Our calculations showed good agreement with the available experimental data, showing a mean percentage error close to 3% for structural parameters. For the electronic structure, the obtained HSE06 band-gap values overcome previous theoretical results, exhibiting a mean percentage error smaller than 10.0%. In particular, the vibrational properties identify the significant differences between normal and inverse spinel configurations, offering compelling evidence of a structure-property relationship for the investigated materials. Therefore, the combined results confirm that the range-separated HSE06 hybrid functional performs the best in spinel oxides. Despite some points that cannot be directly compared to experimental results, we expect that future experimental work can confirm our predictions, thus opening a new avenue for understanding the structural, electronic, and vibrational properties in spinel oxides. 相似文献
85.
Mauricio Carrillo-Tripp Leonardo Alvarez-Rivera Omar Israel Lara-Ramírez Francisco Javier Becerra-Toledo Adan Vega-Ramírez Emmanuel Quijas-Valades Eduardo González-Zavala Julio Cesar González-Vázquez Javier García-Vieyra Nelly Beatriz Santoyo-Rivera Sergio Victor Chapa-Vergara Amilcar Meneses-Viveros 《Journal of computer-aided molecular design》2018,32(8):869-876
Research on biology has seen significant advances with the use of molecular dynamics (MD) simulations. The MD methodology enables explanation and discovery of molecular mechanisms in a wide range of natural processes and biological systems. The need to readily share the ever-increasing amount of MD data has been hindered by the lack of specialized bioinformatic tools. The difficulty lies in the efficient management of the data, i.e., in sending and processing 3D information for its visualization. In this work, we present HTMoL, a plug-in-free, secure GPU-accelerated web application specifically designed to stream and visualize MD trajectory data on a web browser. Now, individual research labs can publish MD data on the Internet, or use HTMoL to profoundly improve scientific reports by including supplemental MD data in a journal publication. HTMoL can also be used as a visualization interface to access MD trajectories generated on a high-performance computer center directly. Furthermore, the HTMoL architecture can be leveraged with educational efforts to improve learning in the fields of biology, chemistry, and physics. 相似文献
86.
87.
Fuentealba M Garland MT Carrillo D Manzur C Hamon JR Saillard JY 《Dalton transactions (Cambridge, England : 2003)》2008,(1):77-86
The electronic communication between two redox centres through a Schiff base complex has been investigated in a series of ethylenediimine-bis(1-ferrocenyl-1,3-butanedionate) complexes of Zn(II) 1, Cu(II) 2, Ni(II) 3 and Co(II) 4. Cyclic voltammetry experiments of 1 and 2 exhibit a unique two-electron reversible oxidation wave, whereas in the case of 3 and 4 two and three one-electron oxidation processes are, respectively, observed. These results suggest some electronic interaction between the iron atoms of the ferrocenyl groups. DFT calculations carried out on model complexes show that for all the studied compounds the removal of the first two electrons corresponds to the oxidation processes of the iron centres in the weakly coupled ferrocenyl termini. The electronic communication between the two iron centres increases on going from 1 to 4. Finally, a re-indexation of the bands observed in the UV-Visible spectra has been carried out using TDDFT calculations. 相似文献
88.
Geronés M Erben MF Romano RM Védova CO Yao L Ge M 《The journal of physical chemistry. A》2008,112(11):2228-2234
Small penta-atomic molecules like FC(O)SCl and ClC(O)SCl have been analyzed by using both photoelectron spectroscopy (PES) and results derived from the use of synchrotron radiation in the same energy range. For this second experiment total ion yield (TIY), photoelectron photoion coincidence (PEPICO), and partial ion yield (PIY) spectra have been recorded. This set of data together with results obtained by computational chemistry allow us to study electronic properties and the ionization channels of both species. Thus, whereas the photodissociation behavior of FC(O)SCl can be divided into three well-defined energy regions, the fragmentation dynamics of ClC(O)SCl seems to be more complex. Nevertheless, simultaneous evaluation of the PES and valence synchrotron photoionization studies helps to clarify the molecular ionization processes. 相似文献
89.
Laura R. Hofto Karina Van Sickle Mauricio Cafiero 《International journal of quantum chemistry》2008,108(1):112-118
We use second order Moller Plesset perturbation theory and several density functional theory methods to calculate the counterpoise corrected electronic interaction energies between benzene and a series of polyaromatic molecules. These systems serve as a simple model for DNA intercalation. We show that addition of nitrogen atoms to the polyaromatic molecules always increases sandwich‐type interactions, and that, of the density functional theory methods studied, only SVWN can mimic the interaction energies and optimal separations obtained with perturbation theory. SVWN reproduces the optimal molecular distances obtained with perturbation theory very well, and often comes within less than 10% of the interaction energy. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 相似文献
90.