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排序方式: 共有1619条查询结果,搜索用时 15 毫秒
31.
Chun-Yaung Lu Tsung-Yen Lee Chia-Chun Chou 《International journal of quantum chemistry》2020,120(1):e26055
The moving boundary truncated grid (TG) method is used to study wave packet dynamics of multidimensional quantum systems. As time evolves, appropriate Eulerian grid points required for propagating a wave packet are activated and deactivated with no advance information about the dynamics. This method is applied to the Henon-Heiles potential and wave packet barrier scattering in two, three, and four dimensions. Computational results demonstrate that the TG method not only leads to a great reduction in the number of grid points needed to perform accurate calculations but also is computationally more efficient than the full grid calculations. 相似文献
32.
The amorphous and crystalline phase behavior, spherulite morphology, and interactions between amorphous poly(vinyl acetate)
(PVAc) and poly(3-hydroxybutyric acid-co-3-hydroxyvaleric acid) (PHBV) were examined using differential scanning calorimetry,
polarized-light optical and scanning electron, atomic-force microscopy (DSC, POM, SEM, AFM), and small-angle X-ray scattering
(SAXS). The PHBV/PVAc blend was found to be miscible with an almost linear T
g-composition relationship, indicating perfect homogeneity. Interaction parameter by melting point depression is a negative
value of χ = −0.32, suggesting quite favorable interaction strength. With the intimate interaction between the amorphous PVAc and crystalline
PHBV polymers, effects of PVAc on the spherulitic morphology of PHBV are quite significant. Owing to the higher T
g of PVAc (than that of PHBV), the spherulite growth rate of PHBV was depressed by increasing PVAc content in blends. Neat
PHBV exhibits ring-banded spherulites when crystallized at Tc = 60 ~ 110° C {T_{\rm{c}}} = {6}0\sim {11}0^\circ {\hbox{C}} ; however, with increasing PVAc content in the blends, the temperature range at which the PHBV/PVAc blends exhibit ring-banded
spherulites remains similar but the regularity increases, and the inter-ring spacing significantly decreases. In addition,
the spherulite size and ring-band patterns therein are strongly dependent on T
max (190 vs. 220 °C, respectively, for erasing prior nuclei), from which the blends were quenched to a T
c (60–110 °C) for crystallization. For PHBV/PVAc blends crystallized at the same T
c from different T
max, higher T
max tends to erase nuclei, leading to larger spherulites. However, such larger spherulites owing to higher T
max are not necessarily packed with thicker lamellae. 相似文献
33.
Guangchen Sun Yu-Chen Wei Dr. Zhiyun Zhang Jia-An Lin Zong-Ying Liu Dr. Wei Chen Prof. Jianhua Su Prof. Pi-Tai Chou Prof. He Tian 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(42):18770-18777
Herein, we introduce the cyclic 8π-electron (C8π) molecule N,N′-diaryl-dihydrodibenzo[a,c]phenazine ( DPAC ) as a dual-functional donor to establish a series of new donor–linker–acceptor (D–L–A) dyads DLA1 – DLA5 . The excited-state bent-to-planar dynamics of DPAC regulate the energy gap of the donor, while the acceptors A1 – A5 are endowed with different energy gaps and HOMO/LUMO levels. As a result, the rate and efficiency of the excited-state electron transfer vs. energy transfer can be finely harnessed, which is verified via steady-state spectroscopy and time-resolved emission measurements. This comprehensive approach demonstrates, for the first time, the manifold of excited-state properties governed by bifunctional donor-based D–L–A dyads, including bent-to-planar, photoinduced electron transfer (PET) from excited donor to acceptor (oxidative-PET), fluorescence resonance energy transfer (FRET), bent-to-planar followed by electron transfer (PFET), and PET from donor to excited acceptor (reductive-PET). 相似文献
34.
Ya‐Chu Hsieh Hau‐Yu Fang Yi‐Ting Chen Rong Yang Chen‐I Yang Pi‐Tai Chou Ming‐Yu Kuo Yao‐Ting Wu 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2015,127(10):3112-3116
The syntheses, structures, and physical properties of dibenzozethrenes were explored. The results thus obtained were compared with those for zethrenes. Dibenzozethrenes were synthesized by the nickel‐catalyzed cyclodimerization of 9‐ethynyl‐1‐iodoanthracenes. The substituents in zethrene and dibenzozethrene twisted their backbones, and remarkably influenced their properties. Unlike closed‐shell disubstituted derivatives, the parent zethrene and dibenzozethrene are singlet open‐shell biradicals, which were studied by variable‐temperature 1H NMR, ESR, SQUID and computational methods. Since substituents were observed to affect significantly the biradical properties, the relevant mechanisms were analyzed. The nonlinear optical performance of each of these compounds depends on its π‐conjugation and biradical properties. Dibenzozethrenes have larger two‐photon absorption cross‐sections than zethrenes, as most strongly evidenced by the parent dibenzothrene [σmax=4323 GM at 530 nm]. 相似文献
35.
Dr. Cheng‐Chung Lee Dr. Manuel Maestre‐Reyna Dr. Kai‐Cheng Hsu Prof. Dr. Hao‐Ching Wang Prof. Dr. Chia‐I Liu Prof. Dr. Wen‐Yih Jeng Li‐Ling Lin Richard Wood Dr. Chia‐Cheng Chou Prof. Dr. Jinn‐Moon Yang Prof. Dr. Andrew H.‐J. Wang 《Angewandte Chemie (International ed. in English)》2014,53(48):13054-13058
Crown ethers are small, cyclic polyethers that have found wide‐spread use in phase‐transfer catalysis and, to a certain degree, in protein chemistry. Crown ethers readily bind metallic and organic cations, including positively charged amino acid side chains. We elucidated the crystal structures of several protein‐crown ether co‐crystals grown in the presence of 18‐crown‐6. We then employed biophysical methods and molecular dynamics simulations to compare these complexes with the corresponding apoproteins and with similar complexes with ring‐shaped low‐molecular‐weight polyethylene glycols. Our studies show that crown ethers can modify protein surface behavior dramatically by stabilizing either intra‐ or intermolecular interactions. Consequently, we propose that crown ethers can be used to modulate a wide variety of protein surface behaviors, such as oligomerization, domain–domain interactions, stabilization in organic solvents, and crystallization. 相似文献
36.
Zhan-Shuo Hu Fei-Yi Hung Shoou-Jinn Chang Kuan-Jen Chen Yi-Wei Tseng Bohr-Ran Huang Bo-Cheng Lin Wei-Yang Chou Jay Chang 《Journal of nanoparticle research》2011,13(10):4757-4763
The photo-current of n-ZnO/p-Si heterojunction photodiodes was improved by embedding Ag nanoparticles in the interface (ZnO/nano-PAg/p-Si), and the ratio between photo- and dark-current increased by about three orders more than that of a n-ZnO/p-Si specimen. The improvement in the photo-current resulted from the light scattering of embedded Ag nanoparticles. The I–V curve of n-ZnO/p-Si degraded after thermal treatment (A-ZnO/p-Si) because the silicon robbed the oxygen from ZnO to form amorphous silicon dioxide and left an oxygen vacancy. Notably,
the properties of ZnO/nano-PAg/p-Si were better in the time-dependent photoresponse under 10 V bias. Ag nanoparticles (15–20 nm) scattered the UV light randomly
and increased the probability for the absorption of ZnO to enhance the properties of the photodiode. 相似文献
37.
Guangxin Wu Jieyu Zhang Yongquan Wu Qian Li Kuochih Chou Xinhua Bao 《Applied Physics A: Materials Science & Processing》2011,102(3):739-745
With density-functional theory, the dissociative chemisorptions and diffusion processes of hydrogen on both pure and La-doped
Mg(0001) surfaces are studied. Calculation results show that the energy barrier obtained for hydrogen dissociation on the
La-doped Mg(0001) surface is smaller due to back-donated bonding between molecular H2 and doped La atom. The obtained diffusion barriers (0.8–0.22 eV) imply a fast motion of atomic H on La-doped Mg(0001) surface. 相似文献
38.
Wei Huang Jie-Min Li Li-Mei Yang Zhong-Liang Jin Zheng-Gen Zhong Yu Liu Qin-Ying Chou Feng Li 《Optics & Laser Technology》2011,43(1):214-217
A 32 in RGB LED backlight unit is developed. A local dimming algorithm is designed for the backlight, and grid-noise artifacts in the LC driving signal are successfully removed with consideration of the backlight distribution to provide identical intensity from each LED block. The 32 in RGB LED backlight LCD display has achieved a static display contrast of over 20000:1 and an average power reduction of 30%. We have also obtained the color gamut transformation matrix for transferring a cold cathode fluorescent lamp BLU LCD display gamut system to our RGB LED BLU LCD display gamut system, and extended the color saturation by suppositional color expansion method. As a result, the color has been accurately reproduced in RGB LED BLU LCD display with more richness and more saturation. 相似文献
39.
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