全文获取类型
收费全文 | 15907篇 |
免费 | 3156篇 |
国内免费 | 2731篇 |
专业分类
化学 | 9528篇 |
晶体学 | 176篇 |
力学 | 1449篇 |
综合类 | 145篇 |
数学 | 1369篇 |
物理学 | 9127篇 |
出版年
2024年 | 56篇 |
2023年 | 205篇 |
2022年 | 445篇 |
2021年 | 543篇 |
2020年 | 716篇 |
2019年 | 554篇 |
2018年 | 541篇 |
2017年 | 602篇 |
2016年 | 712篇 |
2015年 | 645篇 |
2014年 | 911篇 |
2013年 | 1396篇 |
2012年 | 969篇 |
2011年 | 1058篇 |
2010年 | 919篇 |
2009年 | 1121篇 |
2008年 | 1123篇 |
2007年 | 1152篇 |
2006年 | 1116篇 |
2005年 | 871篇 |
2004年 | 795篇 |
2003年 | 740篇 |
2002年 | 601篇 |
2001年 | 528篇 |
2000年 | 508篇 |
1999年 | 456篇 |
1998年 | 400篇 |
1997年 | 318篇 |
1996年 | 261篇 |
1995年 | 232篇 |
1994年 | 197篇 |
1993年 | 150篇 |
1992年 | 125篇 |
1991年 | 129篇 |
1990年 | 85篇 |
1989年 | 83篇 |
1988年 | 75篇 |
1987年 | 64篇 |
1986年 | 60篇 |
1985年 | 57篇 |
1984年 | 41篇 |
1983年 | 22篇 |
1982年 | 35篇 |
1981年 | 34篇 |
1980年 | 29篇 |
1979年 | 28篇 |
1978年 | 12篇 |
1977年 | 21篇 |
1976年 | 12篇 |
1974年 | 10篇 |
排序方式: 共有10000条查询结果,搜索用时 15 毫秒
851.
Molecular dynamics simulation of configurational ensembles compatible with experimental FRET efficiency data through a restraint on instantaneous FRET efficiencies
下载免费PDF全文
![点击此处可从《Journal of computational chemistry》网站下载免费的PDF全文](/ch/ext_images/free.gif)
Förster resonance energy transfer (FRET) measurements are widely used to investigate (bio)molecular interactions or/and association. FRET efficiencies, the primary data obtained from this method, give, in combination with the common assumption of isotropic chromophore orientation, detailed insight into the lengthscale of molecular phenomena. This study illustrates the application of a FRET efficiency restraint during classical atomistic molecular dynamics simulations of a mutant mastoparan X peptide in either water or 7 M aqueous urea. The restraint forces acting on the donor and acceptor chromophores ensure that the sampled peptide configurational ensemble satisfies the experimental primary data by modifying interchromophore separation and chromophore transition dipole moment orientations. By means of a conformational cluster analysis, it is seen that indeed different configurational ensembles may be sampled without and with application of the restraint. In particular, while the FRET efficiency and interchromophore distances monitored in an unrestrained simulation may differ from the experimentally‐determined values, they can be brought in agreement with experimental data through usage of the FRET efficiency restraining potential. Furthermore, the present results suggest that the assumption of isotropic chromophore orientation is not always justified. The FRET efficiency restraint allows the generation of configurational ensembles that may not be accessible with unrestrained simulations, and thereby supports a meaningful interpretation of experimental FRET results in terms of the underlying molecular degrees of freedom. Thus, it offers an additional tool to connect the realms of computer and wet‐lab experimentation. © 2014 Wiley Periodicals, Inc. 相似文献
852.
Hybrid density functional theory has been applied for investigations of the electronic and atomic structure of bulk phases, nanolayers, and nanotubes based on titanium and zirconium disulfides. Calculations have been performed on the basis of the localized atomic functions by means of the CRYSTAL‐2009 computer code. The full optimization of all atomic positions in the regarded systems has been made to study the atomic relaxation and to determine the most favorable structures. The different layered and isotropic bulk phases have been considered as the possible precursors of the nanotubes. Calculations on single‐walled TiS2 and ZrS2 nanotubes confirmed that the nanotubes obtained by rolling up the hexagonal crystalline layers with octahedral 1T morphology are the most stable. The strain energy of TiS2 and ZrS2 nanotubes is small, does not depend on the tube chirality, and approximately obeys to D–2 law (D is nanotube diameter) of the classical elasticity theory. It is greater than the strain energy of the similar TiO2 and ZrO2 nanotubes; however, the formation energy of the disulfide nanotubes is considerably less than the formation energy of the dioxide nanotubes. The distance and interaction energy between the single‐wall components of the double‐wall nanotubes is proved to be close to the distance and interaction energy between layers in the layered crystals. Analysis of the relaxed nanotube shape using radial coordinate of the metal atoms demonstrates a small but noticeable deviation from completely cylindrical cross‐section of the external walls in the armchair‐like double‐wall nanotubes. © 2013 Wiley Periodicals, Inc. 相似文献
853.
854.
Siavash Ashoori Behnam Shahsavani Ahmad Rezaei 《Journal of Dispersion Science and Technology》2014,35(9):1325-1338
An little known yet significant issue in petroleum production processes in petroleum reservoirs is asphaltene precipitation/deposition. Asphaltene has not only a fuzzy and vague nature but it also can cause detrimental problems like reservoir blockage and, as a result, low oil recovery. To tackle this issue, many researchers have attempted to monitor asphaltene behavior versus thermodynamic conditions. A thermodynamic micellization approach is implemented in this work to describe asphaltene precipitation behavior for two sample fluids from Iranian reservoirs. First, the basic structures of the addressed approach and different contributions to Gibbs free energy of micellization proposed by Victorov and Firoozabadi (VF) are demonstrated. Second, a detailed sensitivity analysis with respect to the model parameters is performed by utilizing a new calculation strategy. Finally, a comparison between the predicted precipitation curve and the experimental one is illustrated; moreover, comparing our results with those reported by Victorov proves the superiority of the new strategy over the conventional one. The significance of this study shows the effect of each micellization parameter on the asphaltene precipitation behavior curve and illustrates the ability of the micellization approach evolved by VF in monitoring the effect of pressure on asphaltene precipitation using the new calculation procedure. Outcomes from this study could couple with commercial reservoir simulation software to improve precision and integrity for designing robust and effective production units. 相似文献
855.
Computational protein design (CPD) aims at predicting new proteins or modifying existing ones. The computational challenge is huge as it requires exploring an enormous sequence and conformation space. The difficulty can be reduced by considering a fixed backbone and a discrete set of sidechain conformations. Another common strategy consists in precalculating a pairwise energy matrix, from which the energy of any sequence/conformation can be quickly obtained. In this work, we examine the pairwise decomposition of protein MMGBSA energy functions from a general theoretical perspective, and an implementation proposed earlier for CPD. It includes a Generalized Born term, whose many‐body character is overcome using an effective dielectric environment, and a Surface Area term, for which we present an improved pairwise decomposition. A detailed evaluation of the error introduced by the decomposition on the different energy components is performed. We show that the error remains reasonable, compared to other uncertainties. © 2014 Wiley Periodicals, Inc. 相似文献
856.
857.
Flame Spray Pyrolysis for Finding Multicomponent Nanomaterials with Superior Electrochemical Properties in the CoOx‐FeOx System for Use in Lithium‐Ion Batteries
下载免费PDF全文
![点击此处可从《化学:亚洲杂志》网站下载免费的PDF全文](/ch/ext_images/free.gif)
High‐temperature flame spray pyrolysis is employed for finding highly efficient nanomaterials for use in lithium‐ion batteries. CoOx‐FeOx nanopowders with various compositions are prepared by one‐pot high‐temperature flame spray pyrolysis. The Co and Fe components are uniformly distributed over the CoOx‐FeOx composite powders, irrespective of the Co/Fe mole ratio. The Co‐rich CoOx‐FeOx composite powders with Co/Fe mole ratios of 3:1 and 2:1 have mixed crystal structures with CoFe2O4 and Co3O4 phases. However, Co‐substituted magnetite composite powders prepared from spray solutions with Co and Fe components in mole ratios of 1:3, 1:2, and 1:1 have a single phase. Multicomponent CoOx‐FeOx powders with a Co/Fe mole ratio of 2:1 and a mixed crystal structure with Co3O4 and CoFe2O4 phases show high initial capacities and good cycling performance. The stable reversible discharge capacities of the composite powders with a Co/Fe mole ratio of 2:1 decrease from 1165 to 820 mA h g?1 as the current density is increased from 500 to 5000 mA g?1; however, the discharge capacity again increases to 1310 mA h g?1 as the current density is restored to 500 mA g?1. 相似文献
858.
《Journal of Energy Chemistry》2014,23(4):513-518
Nano-crystalline FeOOH particles(5~10 nm) have been uniformly mixed with electric matrix of single-walled carbon nanotubes(SWNTs)for forming FeOOH/SWNT composite via a facile ultrasonication method. Directly using the FeOOH/SWNT composite(containing 15 wt%SWNTs) as anode material for lithium battery enhances kinetics of the Li+insertion/extraction processes, thereby effectively improving reversible capacity and cycle performance, which delivers a high reversible capacity of 758 mAh g-1under a current density of 400 mA g-1even after 180 cycles, being comparable with previous reports in terms of electrochemical performance for FeOOH anode. The good electrochemical performance should be ascribed to the small particle size and nano-crystalline of FeOOH, as well as the good electronic conductivity of SWNT matrix. 相似文献
859.
Tomohiro Sakata Shingo Ogawa Keiko Inoue Yumiko Shimizu Yusaku Tanahashi 《Surface and interface analysis : SIA》2022,54(6):661-666
To systematically evaluate the quality of SiNx films in multi-stacked structures, we investigated the effects of post-deposition annealing (PDA) on the film properties of SiNx within the SiO2/SiNx/SiO2/Si stacked structure by performing X-ray photoelectron spectroscopy (XPS), X-ray reflectivity (XRR), Fourier transform infrared (FT-IR) spectroscopy, and scanning transmission electron microscope–electron energy loss spectroscopy (STEM-EELS) analyses. The XPS results showed that PDA induces the oxidation of the SiNx layer. In particular, new finding is that Si-rich SiNx in the SiNx layer is preferentially oxidized by PDA even in multi-stacked structure. The XRR results showed that the SiNx layer becomes thinner, whereas the interface layer between the SiNx layer and Si becomes thicker. It is concluded by STEM-EELS and XPS that this interface layer is SiON layer. The density of N–H and Si–H bonding within the stacked structure strongly depends on the PDA temperature. Our study helps elucidate the properties of SiNx films in stacked structures from various perspectives. 相似文献
860.
Olga Yuryevna Ridzel Henryk Kalbe Vytautas Astašauskas Pavel Kuksa Alessandra Bellissimo Wolfgang S. M. Werner 《Surface and interface analysis : SIA》2022,54(5):487-500
Reflection electron energy loss spectroscopy (REELS) spectra were measured for seven insulating organic compounds (DNA, Irganox 1010, Kapton, polyethylene [PE], poly(methyl methacrylate) [PMMA], polystyrene [PS] and polytetrafluoroethylene [PTFE]). Optical constants and energy band gaps were extracted from the measured REELS spectra after elimination of multiple electron scattering via a deconvolution and fitting the normalised single scattering energy loss spectra to Drude and Drude–Lindhard model dielectric functions, constrained by the Kramers–Kronig sum and f-sum rules. Satisfactory agreement is found for those optical constants for which literature data exists. For PTFE, the observed features in the optical data correspond to its electronic structure. 相似文献