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121.
通常认为缺陷加速黑磷的非辐射电子-空穴复合,阻碍器件性能的持续提高。实验打破了这一认识。采用含时密度泛函理论结合非绝热分子动力学,我们发现P-P伸缩振动驱动非辐射电子-空穴复合,使纳米孔修饰的单层黑磷的激发态寿命比完美体系延长了约5.5倍。这主要归因于三个因素。一,纳米孔结构不但没有在禁带中引入深能级缺陷,而且由于价带顶下移使带隙增加了0.22 eV。二,除了带隙增加,纳米孔减小了电子和空穴波函数重叠,并抑制了原子核热运动,从而使非绝热耦合降低至完美体系的约1/2。三,退相干时间比完美体系延长了1.5倍。前两个因素战胜了第三个因素,使纳米孔结构激发态寿命延长至2.74 ns,而其在完美体系中约为480 ps。我们的研究表明可以制造合理数量和形貌的缺陷,如纳米孔,降低黑磷非辐射电子-空穴复合,提高光电器件效率。这一研究对于理解和调控黑磷和其它二维材料的激发态性质有重要意义。 相似文献
122.
我们通过包覆炭化的方法制备得到了石墨烯包覆的天然球形石墨(G/SG)材料,并使用扫描电子显微镜、X射线衍射仪以及多种电化学测试手段考察了不同石墨烯含量的复合材料的形貌结构及电化学性能。我们发现,在不添加乙炔黑(AB)的情况下,G/SG复合材料表现出较高的首次库伦效率,很好的循环稳定性和高倍率性能。当石墨烯包覆量为1%时,材料50次循环后的可逆容量可与添加10%AB的天然石墨电极(SG)等同;当石墨烯包覆量为2.5%时,材料的比容量完全高于添加10%AB的石墨电极。材料电化学性能的改善归因于石墨烯的包覆。一方面,石墨烯的柔软可变性可以保证天然石墨颗粒在充放电过程中的结构完整性,从而有效改善材料的循环稳定性;另一方面,石墨烯的存在提高了电极的导电性,促进更好导电网络的形成。因此,石墨烯包覆天然球形石墨材料中,石墨烯不仅是活性物质,也发挥导电剂的作用。当添加5%的乙炔黑时,在50 mA·g-1电流循环50次后,5%G/SG电极的可逆容量从381.1 mAh·g-1提高到404.5 mAh·g-1,在1 A·g-1电流时可逆容量从82.5 mAh·g-1提高到101.9 mAh·g-1,这表明G/SG电极仍然需要乙炔黑导电剂。乙炔黑颗粒填充在复合材料的空隙中,通过点接触的形式连接到G/SG颗粒,与石墨烯协同作用形成了更加有效的导电网络。尽管石墨烯包覆和乙炔黑添加对天然石墨电极具有积极的影响,例如增加了天然石墨电极的导电性和储锂性能(包括可逆容量,倍率性能和循环性能),但随着石墨烯或乙炔黑的增加,电极密度通常会降低。因此,在实际应用中应考虑石墨负极材料的质量和体积容量的平衡。这些结果对天然石墨的进一步商业应用具有重要意义。我们的工作为天然石墨电极在锂电池中的电化学行为提供了一种新的认识,并且有助于制备更高性能的负极材料。 相似文献
123.
Hua-zhou Niu Chun-ming Liu Wan-chao Hou Sai-nan Li Yu-chi Zhang Zhen Liu Hao-cheng Yun 《Journal of separation science》2022,45(2):492-506
Black bean, in which isoflavones are the main active constituent, also contains saponins and monoterpenes. Soybean isoflavone is a secondary metabolite that is formed during the growth of soybean; it exhibits antioxidant and cardiovascular activities and traces estrogen-like effects. In this study, black bean isoflavones were extracted with n-butanol, and ultrafiltration–liquid chromatography–mass spectrometry was used to screen their activity. Subsequently, the inhibitors were isolated and purified using semipreparative liquid chromatography and stepwise flow rate countercurrent chromatography. Thereafter, five active compounds were identified using mass spectrometry and nuclear magnetic resonance experiments. Finally, the inhibition types of the xanthine oxidase inhibitors were determined using enzymatic kinetic studies. The IC50 values of daidzin, glycitein-7-O-glucoside, genistin, daidzein, and genistein were determined to be 35.08, 56.22, 30.76, 68.79, and 95.37 μg/mL, respectively. Daidzin, genistin, and daidzein exhibited reversible inhibition, whereas glycitein-7-O-glucoside and genistein presented irreversible inhibition. This novel approach, which was based on ultrafiltration–liquid chromatography–mass spectrometry and stepwise flow rate countercurrent chromatography, is a powerful method for screening and isolating xanthine oxidase inhibitors from complex matrices. The study of enzyme inhibition types is helpful for understanding the underlying inhibition mechanism. Therefore, a beneficial platform was developed for the large-scale production of bioactive and nutraceutical ingredients. 相似文献
124.
《Arabian Journal of Chemistry》2022,15(6):103820
Poly 1,8-Diaminonaphtahlene/cysteine (poly 1,8-DAN/Cys) combined with carbon black (CB) nanoparticles are proposed as an excellent sensor for the detection of nitrite ions. To design the electrocatalyst, a simple approach consisting on drop-casting method was applied to disperse carbon black on the surface of glassy carbon electrode, followed by the immobilization of cysteine on the surface of CB nanoparticles. The electrochemical polymerization of 1,8-Diaminonaphthalene was conducted in acidic medium by using cyclic voltammetry. The prepared hybrid material was denoted poly 1,8-DAN /Cys/CB. Several methods were used to characterize the structural and electrochemical behavior of the reported hybrid material including Fourier transform infrared spectroscopy (FTIR), Scanning electron microscopy (SEM), cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), amperometry and differential pulse voltammetry (DPV). The prepared electrode displayed an outstanding electroactivity towards nitrite ions reflected by an enhancement in the intensity of the current and a decrease of the charge transfer resistance. Poly 1,8-DAN/Cys/CB displayed an excellent sensing performance towards the detection of nitrite with a very low detection limit of 0.25 µM. Two linear ranges of 1–40 µM and 20–210 µM when using amperometry and differential pulse voltammetry (DPV) were obtained respectively. This work highlights the simple preparation of a polymeric film rich in amine and thiol groups for nitrite detection. 相似文献
125.
Thi Thanh Hanh Nguyen Jong-Hyun Jung Min-Kyu Kim Sangyong Lim Jae-Myoung Choi Byoungsang Chung Do-Won Kim Doman Kim 《Molecules (Basel, Switzerland)》2021,26(7)
The main protease (Mpro) is a major protease having an important role in viral replication of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the novel coronavirus that caused the pandemic of 2020. Here, active Mpro was obtained as a 34.5 kDa protein by overexpression in E. coli BL21 (DE3). The optimal pH and temperature of Mpro were 7.5 and 37 °C, respectively. Mpro displayed a Km value of 16 μM with Dabcyl-KTSAVLQ↓SGFRKME-Edans. Black garlic extract and 49 polyphenols were studied for their inhibitory effects on purified Mpro. The IC50 values were 137 μg/mL for black garlic extract and 9–197 μM for 15 polyphenols. The mixtures of tannic acid with puerarin, daidzein, and/or myricetin enhanced the inhibitory effects on Mpro. The structure–activity relationship of these polyphenols revealed that the hydroxyl group in C3′, C4′, C5′ in the B-ring, C3 in the C-ring, C7 in A-ring, the double bond between C2 and C3 in the C-ring, and glycosylation at C8 in the A-ring contributed to inhibitory effects of flavonoids on Mpro. 相似文献
126.
Egor A. Kapitonov Natalia N. Petrova Vasilii V. Mukhin Leonid A. Nikiforov Vladimir D. Gogolev Ee Le Shim Aitalina A. Okhlopkova Jin-Ho Cho 《Molecules (Basel, Switzerland)》2021,26(4)
The physical and mechanical properties of nitrile–butadiene rubber (NBR) composites with N-cetylpyridinium bromide-carbon black (CPB-CB) were investigated. Addition of 5 parts per hundred rubber (phr) of CPB-CB into NBR improved the tensile strength by 124%, vulcanization rate by 41%, shore hardness by 15%, and decreased the volumetric wear by 7% compared to those of the base rubber-CB composite. 相似文献
127.
Multi‐crystalline silicon solar cells with metal‐assisted nano‐texturing using HNO3 as hole injection agent 下载免费PDF全文
In this study, metal‐assisted etching (MAE) with nitric acid (HNO3) as a hole injecting agent has been employed to texture multi‐crystalline silicon wafers. It was previously proven that addition of HNO3 enabled control of surface texturing so as to form nano‐cone shaped structures rather than nanowires. The process parameters optimized for optically efficient texturing have been applied to multi‐crystalline wafers. Fabrication of p‐type Al:BSF cells have been carried out on textured samples with thermal SiO2/PECVD‐SiNx stack passivation and screen printed metallization. Firing process has been optimized in order to obtain the best contact formation. Finally, jsc enhancement of 0.9 mA/cm2 and 0.6% absolute increase in the efficiency have been achieved. This proves that the optimized MAE texture process can be successfully used in multi‐crystalline wafer texturing with standard passivation methods.
128.
Efficient cross polarization with simultaneous adiabatic frequency sweep on the source and target channels 总被引:2,自引:2,他引:0
In this work, we propose a new and efficient heteronuclear cross polarization scheme, in which adiabatic frequency sweeps from far off-resonance toward on-resonance are applied simultaneously on both the source and target spins. This technique, which we call as Simultaneous ADIabatic Spin-locking Cross Polarization (SADIS CP), is capable of efficiently locking both the source and target spins with moderate power even in the presence of large spectral distribution and fast relaxation. It is shown that by keeping the time-dependent Hartmann-Hahn mismatch minimal throughout the mixing period, polarization transfer can be accelerated. Experiments are demonstrated in a powder sample of L-alanine. 相似文献
129.
We have performed first-principles calculations using full-potential augmented-plane-wave method to investigate the fundamental properties of the Cd1–xZnxTe alloys. The composition dependence of the lattice constant and the bulk modulus have been estimated from total energy calculations. By means of the analytical fitting the band structures in the vicinity of the Brillouin center a complete set of effective electron- and hole-masses have also been derived. In order to further understand the effects of the chemical bonding on the above macroscopic properties we then studied the relaxation behaviors and the changes of the electronic states upon alloying for x=0.25 system. The results presented here yield a general understanding of the fundamental properties for the Cd1–xZnxTe crystals studies. 相似文献
130.
Dr. Aleksandra Mitrović Stefan Wild Vicent Lloret Michael Fickert Dr. Mhamed Assebban Dr. Bence G. Márkus Prof. Ferenc Simon Dr. Frank Hauke Dr. Gonzalo Abellán Prof. Andreas Hirsch 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(10):3361-3366
Two-dimensional (2D) black phosphorus (BP) represents one of the most appealing 2D materials due to its electronic, optical, and chemical properties. Many strategies have been pursued to face its environmental instability, covalent functionalization being one of the most promising. However, the extremely low functionalization degrees and the limitations in proving the nature of the covalent functionalization still represent challenges in many of these sheet architectures reported to date. Here we shine light on the structural evolution of 2D-BP upon the addition of electrophilic diazonium salts. We demonstrated the absence of covalent functionalization in both the neutral and the reductive routes, observing in the latter case an unexpected interface conversion of BP to red phosphorus (RP), as characterized by Raman, 31P-MAS NMR, and X-ray photoelectron spectroscopies (XPS). Furthermore, thermogravimetric analysis coupled to gas chromatography and mass spectrometry (TG-GC-MS), as well as electron paramagnetic resonance (EPR) gave insights into the potential underlying radical mechanism, suggesting a Sandmeyer-like reaction. 相似文献