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101.
A polarizable empirical force field for molecular dynamics simulation of liquid hydrocarbons 下载免费PDF全文
Oliwia M. Szklarczyk Stephan J. Bachmann Wilfred F. van Gunsteren 《Journal of computational chemistry》2014,35(10):789-801
Electronic polarizability is usually treated implicitly in molecular simulations, which may lead to imprecise or even erroneous molecular behavior in spatially electronically inhomogeneous regions of systems such as proteins, membranes, interfaces between compounds, or mixtures of solvents. The majority of available molecular force fields and molecular dynamics simulation software packages does not account explicitly for electronic polarization. Even the simplest charge‐on‐spring (COS) models have only been developed for few types of molecules. In this work, we report a polarizable COS model for cyclohexane, as this molecule is a widely used solvent, and for linear alkanes, which are also used as solvents, and are the precursors of lipids, amino acid side chains, carbohydrates, or nucleic acid backbones. The model is an extension of a nonpolarizable united‐atom model for alkanes that had been calibrated against experimental values of the density, the heat of vaporization and the Gibbs free energy of hydration for each alkane. The latter quantity was used to calibrate the parameters governing the interaction of the polarizable alkanes with water. Subsequently, the model was tested for other structural, thermodynamic, dielectric, and dynamic properties such as trans/gauche ratios, excess free energy, static dielectric permittivity, and self‐diffusion. A good agreement with the experimental data for a large set of properties for each considered system was obtained, resulting in a transferable set of polarizable force‐field parameters for CH2, CH3, and CH4 moieties. © 2014 Wiley Periodicals, Inc. 相似文献
102.
Emmanuel Urandu Mapesa Ludwig Popp Wycliffe Kiprop Kipnusu Martin Tress Friedrich Kremer 《Soft Materials》2014,12(4):S22-S30
Broadband Dielectric Spectroscopy (BDS) is used to probe the molecular dynamics of Type A polymer, poly(cis-1,4-isoprene), when confined in the 1-dimensional (1D) exploring space of thin layers and the 2-dimensional (2D) constraining geometry of unidirectional anodic aluminum oxide (AAO) nanopores. For both cases, it was observed that the structural relaxation remains bulk-like in its mean relaxation rate, although the distribution of its relaxation times is broadened in 2D confinement. Furthermore, the fluctuation of the end-to-end vector is interrupted, with the 1D case being relatively less pronounced. By this clear-cut comparison, it is demonstrated that the effects of confinement on molecular dynamics depend, inter alia, on the dimensionality of the restricting space. 相似文献
103.
《Arabian Journal of Chemistry》2014,7(5):781-787
A new class of dicationic ionic liquids (ILs) were synthesized for electrochemical applications at high temperatures. The syntheses are based on a dialkylation reaction of N-alkylpiperidine followed by anion exchange. The structures of ILs, based on piperidinium combined with hexafluorophosphate anion, were identified by using 1H, 13C, 19F, 31P NMR and FT-IR spectroscopy. ILs’ thermal properties were investigated in the temperature range from −50 to 350 °C by using differential scanning calorimetry (DSC). In the frequency of 10−2–106 Hz range, dielectric measurements were performed on ILs’ samples at various temperatures from −80 to 20 °C, i.e. around the glass transition temperature. The peak relaxation was observed near to this temperature. Also, the conductivity was investigated and the energy activation determined. The temperature dependence of the relaxation times was shown to be governed by the Arrhenius equation. 相似文献
104.
Barium hexaferrite (BaFe12O19) is a promising candidate for ceramics, microwave devices and numerous applications. Barium hexaferrite was synthesised via the sol-gel auto-combustion technique using glycine fuel. The X-ray diffraction technique confirmed the hexagonal structure of the particles with space group P63/mmc. The morphological analysis was performed using the field-emission scanning microscope, and the images displayed the plate-like particle formation. Transmission electron microscopy was employed to determine the average particle size of the sample, which was estimated to be 155.93 nm. The magnetic studies were taken through the vibrating sample magnetometer (VSM) at 300 K, with which the saturation magnetization (Ms), coercivity (Hc), squareness ratio (Mr/Ms), and energy product (BHmax) was calculated, and the particles were validated to be in single domain arrangement. The dielectric properties were investigated through the LCR meter. Koop and Maxwell-Wagner's model was used to interpret charge conduction and the occurrence of relaxations in the system. 相似文献
105.
Jia-chang Zhuang Yi-Hua Zhang Ning Song Yu-hui Tan Yun-zhi Tang Yan-Le Huang Hao Zhang Yu-kong Li 《化学:亚洲杂志》2022,17(1):e202101134
Cyclic organic amines are emerging as excellent building blocks to assemble organic–inorganic hybrid phase transition materials due to their flexible cyclic structure. Here, we have assembled a 1D organic-inorganic hybrid dielectric material C5H6NOPbBr3 ( 1 ) by alloying the cyclic organic amine 3-hydroxypyridine. 1 displays a remarkable switchable dielectric response induced by an order-disorder transformation of the organic moiety, this transformation behaviour is confirmed by DSC and Hirshfeld surface measurements. More interestingly, 1 has a narrowband emission (FWHM=4.64 nm) at 590 nm; FWHM is a major quality figure for narrowband photodetectors. In addition, 1 exhibits semiconducting properties with an indirect bandgap of 2.78 eV by the analysis of the UV-Vis absorption results. 相似文献
106.
Energy storage using dielectric capacitors is a growing area of research and development. However, designing a highly performing dielectric capacitor is still a challenge. Despite the excellent results achieved in lead-based dielectrics, lead-free substitutes are essential because of the environmental concerns associated with lead-based products. The lead-free 1?x (0.94NaNbO3? 0.06SrZrO3)+ x Bi2O3 ceramics abbreviated NNSZ + xB for x = 0.0, 0.05, 0.1, 0.15, and 0.20 was fabricated via solid-state reaction. A recoverable energy density of 2.93 J cm?3 was obtained for NNSZ+0.1B, associated with high thermal stability (25–130 °C), excellent cycling (N = 105), and high efficiency (η) of 83.5%. Moreover, the introduction of Bi2O3 significantly improved the electrical insulation (?r at 1 kHz = 1608 and tan δ = 0.0038) and breakdown strength (380 kVcm?1) of NNSZ+0.1B by minimizing the formation of sodium, bismuth, and oxygen vacancies. The results obtained in this study provide a benchmark for further investigations on NaNbO3-based ceramics. More importantly, this study suggests that NNSZ + xB ceramics can be used in pulsed power technology. 相似文献
107.
Jutapol Jumpatam Bundit Putasaeng Narong Chanlek Prasit Thongbai 《Molecules (Basel, Switzerland)》2021,26(7)
The microstructure, dielectric response, and nonlinear current-voltage properties of Sr2+-doped CaCu3Ti4O12/CaTiO3 (CCTO/CTO) ceramic composites, which were prepared by a solid-state reaction method using a single step from the starting nominal composition of CCTO/CTO/xSrO, were investigated. The CCTO and CTO phases were detected in the X-ray diffraction patterns. The lattice parameter increased with increasing Sr2+ doping concentration. The phase compositions of CCTO and CTO were confirmed by energy-dispersive X-ray spectroscopy with elemental mapping in the sintered ceramics. It can be confirmed that most of the Sr2+ ions substituted into the CTO phase, while some minor portion substituted into the CCTO phase. Furthermore, small segregation of Cu-rich was observed along the grain boundaries. The dielectric permittivity of the CCTO/CTO composite slightly decreased by doping with Sr2+, while the loss tangent was greatly reduced. Furthermore, the dielectric properties in a high-temperature range of the Sr2+-doped CCTO/CTO ceramic composites can be improved. Interestingly, the nonlinear electrical properties of the Sr2+-doped CCTO/CTO ceramic composites were significantly enhanced. The improved dielectric and nonlinear electrical properties of the Sr2+-doped CCTO/CTO ceramic composites were explained by the enhancement of the electrical properties of the internal interfaces. 相似文献
108.
In the present work, the synthesis and characterization of the Bis(4-acetylanilinium) tetrachlorocuprate(II) compound are presented. The structure of this compound is analyzed by X-ray diffraction which confirms the formation of single phase and is in good agreement the literature. Indeed, the Thermo gravimetric Analysis (TGA) shows that the decomposition of the compound is observed in the range of 420–520 K. However, the differential thermal analysis (DTA) indicates the presence of a phase transition at T=363 k. Furthermore, the dielectric properties and AC conductivity were studied over a temperature range (338–413 K) and frequency range (200 Hz–5 MHz) using complex impedance spectroscopy. Dielectric measurements confirmed such thermal analyses by exhibiting the presence of an anomaly in the temperature range of 358–373 K. The complex impedance plots are analyzed by an electrical equivalent circuit consisting of resistance, constant phase element (CPE) and capacitance. The activation energy values of two distinct regions are obtained from log σT vs 1000/T plot and are found to be E=1.27 eV (T<363 K) and E=1.09 eV (363 K<T).The frequency dependence of ac conductivity, σac, has been analyzed by Jonscher's universal power law σ(ω)=σdc+Aωs. The value of s is to be temperature-dependent, which has a tendency to increase with temperature and the non-overlapping small polaron tunneling (NSPT) model is the most applicable conduction mechanism in the title compound. 相似文献
109.
Laredo E Prutsky N Bello A Grimau M Castillo RV Müller AJ Dubois P 《The European physical journal. E, Soft matter》2007,23(3):295-303
Thermally stimulated depolarization currents, TSDC, wide-angle X-ray scattering, WAXS, differential scanning calorimetry,
DSC, and polarized light optical microscopy, PLOM, have been used to examine poly(L-lactide)-b -poly(
-caprolactone) diblock copolymers in a wide composition range. Both components are crystallizable and the miscibility in
the amorphous phase has been determined from the behavior of the primary relaxations which are the dielectric manifestation
of the glass transition, and also from the superstructural morphology revealed by PLOM and the compositional dependence of
the melting points as determined by DSC. Distinct segmental mobilities in the amorphous phase which can be well resolved by
TSDC are present; the
mode of the slower component shifts to lower temperatures as the PCL content increases while the glass transition of neat
PCL is present for all compositions. A relaxation times bimodal distribution is apparent for PCL-rich copolymers. The composition
dependence of the multiple glass transitions detected in these weakly segregated copolymers are predicted by the self-concentration
model for a miscible blend made of components with a large Tg contrast. 相似文献
110.
Dielectric spectra of CPVC stabilized with cyanoguanidine were studied in the temperature range 300–450 K and frequency range 10 kHz to 1 MHz. In these conditions, only one clear dielectric relaxation band (α-type) associated with dipolar polarization was observed. Dielectric losses was found to directly proportional to the number of dipoles (N) which reflects the orientational distribution of polymer chains in the amorphous region, at which dielectric losses concerned. Calculations of the dielectric modulus M′(T) at low temperature indicate that there is a role of the electrode polarization in the relaxation process. Dielectric loss data were used to calculate the activation enthalpy by two different methods, the obtained value was 450 kJ/mol. 相似文献