全文获取类型
收费全文 | 3054篇 |
免费 | 893篇 |
国内免费 | 294篇 |
专业分类
化学 | 1213篇 |
晶体学 | 44篇 |
力学 | 69篇 |
综合类 | 17篇 |
数学 | 127篇 |
物理学 | 2771篇 |
出版年
2024年 | 8篇 |
2023年 | 48篇 |
2022年 | 88篇 |
2021年 | 93篇 |
2020年 | 94篇 |
2019年 | 77篇 |
2018年 | 88篇 |
2017年 | 129篇 |
2016年 | 149篇 |
2015年 | 151篇 |
2014年 | 236篇 |
2013年 | 275篇 |
2012年 | 208篇 |
2011年 | 231篇 |
2010年 | 176篇 |
2009年 | 215篇 |
2008年 | 241篇 |
2007年 | 207篇 |
2006年 | 235篇 |
2005年 | 173篇 |
2004年 | 160篇 |
2003年 | 145篇 |
2002年 | 105篇 |
2001年 | 97篇 |
2000年 | 97篇 |
1999年 | 71篇 |
1998年 | 87篇 |
1997年 | 56篇 |
1996年 | 55篇 |
1995年 | 40篇 |
1994年 | 30篇 |
1993年 | 25篇 |
1992年 | 32篇 |
1991年 | 20篇 |
1990年 | 14篇 |
1989年 | 12篇 |
1988年 | 12篇 |
1987年 | 6篇 |
1986年 | 10篇 |
1985年 | 6篇 |
1984年 | 6篇 |
1983年 | 8篇 |
1982年 | 7篇 |
1981年 | 7篇 |
1980年 | 2篇 |
1979年 | 2篇 |
1978年 | 2篇 |
1975年 | 1篇 |
1974年 | 1篇 |
1973年 | 1篇 |
排序方式: 共有4241条查询结果,搜索用时 16 毫秒
101.
102.
Likai Du Jun Gao Fuzhen Bi Lili Wang Chengbu Liu 《Journal of computational chemistry》2013,34(23):2032-2040
The anisotropic effects and short‐range quantum effects are essential characters in the formation of halogen bonds. Since there are an array of applications of halogen bonds and much difficulty in modeling them in classical force fields, the current research reports solely the polarizable ellipsoidal force field (PEff) for halogen bonds. The anisotropic charge distribution was represented with the combination of a negative charged sphere and a positively charged ellipsoid. The polarization energy was incorporated by the induced dipole model. The resulting force field is “physically motivated,” which includes separate, explicit terms to account for the electrostatic, repulsion/dispersion, and polarization interaction. Furthermore, it is largely compatible with existing, standard simulation packages. The fitted parameters are transferable and compatible with the general AMBER force field. This PEff model could correctly reproduces the potential energy surface of halogen bonds at MP2 level. Finally, the prediction of the halogen bond properties of human Cathepsin L (hcatL) has been found to be in excellent qualitative agreement with the cocrystal structures. © 2013 Wiley Periodicals, Inc. 相似文献
103.
Peng Xiang Xiaoping Zheng Hanyi Zhang Yuquan Li Jintian Xiong 《Fiber and Integrated Optics》2013,32(3):222-232
Abstract The generation of ultra-wideband signals in the optical domain is highly desirable for ultra-wideband-over-fiber systems, which has recently become a topic of interest. In this article, a novel and simple approach to achieve all-optical generation of ultra-wideband signals is proposed, which is based on delaying and superimposing optical Gaussian pulses with opposite polarities. The proposed system is capable of generating both ultra-wideband monocycle and doublet pulses, and the polarity of the generated ultra-wideband monocycle pulses can be fast-switched to implement pulse polarity modulation with the required bit pattern. A model to describe the proposed system is developed, and the generation of ultra-wideband signals is demonstrated with simulations and a proof-of-concept experiment. 相似文献
104.
Dr. Zhijia Wang Mikhail Ivanov Dr. Yuting Gao Laura Bussotti Prof. Paolo Foggi Huimin Zhang Prof. Nino Russo Prof. Bernhard Dick Prof. Jianzhang Zhao Prof. Mariangela Di Donato Dr. Gloria Mazzone Prof. Liang Luo Prof. Matvey Fedin 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(5):1091-1102
Spin–orbit charge-transfer intersystem crossing (SOCT-ISC) is useful for the preparation of heavy atom-free triplet photosensitisers (PSs). Herein, a series of perylene-Bodipy compact electron donor/acceptor dyads showing efficient SOCT-ISC is prepared. The photophysical properties of the dyads were studied with steady-state and time-resolved spectroscopies. Efficient triplet state formation (quantum yield ΦT=60 %) was observed, with a triplet state lifetime (τT=436 μs) much longer than that accessed with the conventional heavy atom effect (τT=62 μs). The SOCT-ISC mechanism was unambiguously confirmed by direct excitation of the charge transfer (CT) absorption band by using nanosecond transient absorption spectroscopy and time-resolved electron paramagnetic resonance (TREPR) spectroscopy. The factors affecting the SOCT-ISC efficiency include the geometry, the potential energy surface of the torsion, the spin density for the atoms of the linker, solvent polarity, and the energy matching of the 1CT/3LE states. Remarkably, these heavy atom-free triplet PSs were demonstrated as a new type of efficient photodynamic therapy (PDT) reagents (phototoxicity, EC50=75 nm ), with a negligible dark toxicity (EC50=78.1 μm ) compared with the conventional heavy atom PSs (dark toxicity, EC50=6.0 μm, light toxicity, EC50=4.0 nm ). This study provides in-depth understanding of the SOCT-ISC, unveils the design principles of triplet PSs based on SOCT-ISC, and underlines their application as a new generation of potent PDT reagents. 相似文献
105.
Pierre Thureau Simone Sturniolo Miri Zilka Fabio Ziarelli Stéphane Viel Jonathan R. Yates Giulia Mollica 《Magnetic resonance in chemistry : MRC》2019,57(5):256-264
Structure determination of functional organic compounds remains a formidable challenge when the sample exists as a powder. Nuclear magnetic resonance crystallography approaches based on the comparison of experimental and Density Functional Theory (DFT)-computed 1H chemical shifts have already demonstrated great potential for structure determination of organic powders, but limitations still persist. In this study, we discuss the possibility of using 13C-13C dipolar couplings quantified on powdered theophylline at natural isotopic abundance with the help of dynamic nuclear polarization, to realize a DFT-free, rapid screening of a pool of structures predicted by ab initio random structure search. We show that although 13C-13C dipolar couplings can identify structures possessing long range structural motifs and unit cell parameters close to those of the true structure, it must be complemented with other data to recover information about the presence and the chemical nature of the supramolecular interactions. 相似文献
106.
Rajan Kumar Subir Kumar Ray Dr. Saikat Mukherjee Sudipta Saha Dr. Arijit Bag Prof. Dr. Pradip Kr. Ghorai Prof. Dr. Nirmalya Ghosh Prof. Dr. Raja Shunmugam 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(59):13514-13522
The development of organic photoluminescent materials, which show promising roles as catalysts, sensors, organic light-emitting diodes, logic gates, etc., is a major demand and challenge for the global scientific community. In this context, a photoclick polymerization method is adopted for the growth of a unique photoluminescent three-dimensional (3D) polymer film, E, as a model system that shows emission tunability over the range 350–650 nm against the excitation range 295–425 nm. The DFT analysis of energy calculations and π-stacking supports the spectroscopic observations for the material exhibiting a broad range of emission owing to newly formed chromophoric units within the film. Full polarization spectroscopic Mueller matrix studies were employed to extract and quantify the molecular orientational order of both the ground (excitation) and excited (emission) state anisotropies through a set of newly defined parameters, namely the fluorescence diattenuation and fluorescence polarizance. The information contained in the recorded fluorescence Mueller matrix of the organic polymer material provided a useful way to control the spectral intensity of emission by using pre- and post-selection of polarization states. The observation was based on the assumption that the longer lifetime of the excited dipolar orientation is attributed to the compactness of the film. 相似文献
107.
108.
The spin‐dependent transport properties, including spin polarization and spin‐flip for phosphorene superlattice in the presence of an extrinsic Rashba spin‐orbit interaction (RSOI) based on the transfer matrix method, are studied. The results show that the number of barriers in the superlattice structure plays a dominant role in output spin polarization, which can be used in designing optimized spintronic devices. In addition, by controlling on the Rashba strength, an incident spin‐up electron can be transmitted as a spin‐down electron. Also, it enables to convert the unpolarized incident electronic beam (with zero spin polarization) into an arbitrary output spin polarization, which plays a significant role in qubit circuits. 相似文献
109.
A microwave-assisted base-free intramolecular cross dehydrogenative coupling (CDC) of 3-aniline substituted coumarins and quinolinones have been developed. A broad range of indolo[2,3-c]coumarins and indolo[2,3-c]quinolinones can be easily afforded in good to high yields (up to 93%) under palladium catalysis. The method is among the most straightforward and convenient ways to access these fused polyheterocycles. 相似文献
110.
In the past years there has been a great interest in self-doped TiO2 nanotubes (blue TiO2 nanotubes) compared to undoped ones owing to their high carrier density and conductivity. In this study, blue TiO2 nanotubes are investigated as photoanode materials for photoelectrochemical water splitting. Blue TiO2 nanotubes were fabricated with enhanced photoresponse behavior through electrochemical cathodic polarization on undoped and annealed TiO2 nanotubes. The annealing temperature of undoped TiO2 nanotubes was tuned before cathodic polarization, revealing that annealing at 500 °C improved the photoresponse of the nanotubes significantly. Further optimization of the blue TiO2 nanotubes was achieved by adjusting the cathodic polarization parameters. Blue TiO2 nanotubes obtained at the potential of –1.4 V (vs. SCE) with a duration of 10 min exhibited twice more photocurrent response (0.39 mA cm-2) compared to the undoped TiO2 nanotube arrays (0.19 mA cm-2). Oxygen vacancies formed through the cathodic polarization decreased charge recombination and enhanced charge transfer rate; therefore, a high photoelectrochemical activity under visible light irradiation could be achieved. 相似文献