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81.
Many efforts are currently devoted to improving the stability and crystallinity of imine-based two-dimensional (2D) covalent organic frameworks (COFs) given their wide range of potential applications. The variation in the relative orientations of the imine bonds has been found to be a critical factor that impacts the stacking of the 2D COF layers, leads to the formation of isomer structures, and influences the crystallinity of the final product. Most investigations to date have focused only on the structural properties, while the role of the imine orientations on the electronic properties has not been studied systematically. Here, we explore this effect by examining how the electronic band structures, electronic couplings, and effective masses evolve when considering four isomeric structures of an imine-linked tetraphenyl-pyrene naphthalene-diimide COF. Our results provide an understanding of the impact of the imine orientations and how they need to be controlled to realize COF inter-layer stackings that can lead to efficient cross-plane electron transport. They can be used to guide the design and synthesis of imine-based COFs for applications where charge transport needs to be optimized. 相似文献
82.
Ye Jingyao Al-Jobory Alaa Zhang Qian-Chong Cao Wenqiang Alshehab Abdullah Qu Kai Alotaibi Turki Chen Hang Liu Junyang Ismael Ali K. Chen Zhong-Ning Lambert Colin J. Hong Wenjing 《中国科学:化学(英文版)》2022,65(9):1822-1828
Science China Chemistry - Destructive quantum interference (DQI) provides a unique approach to controlling the leakage current in the OFF state of molecular devices. However, the DQI in... 相似文献
83.
Van On Vo Tran Dzung Tri Nguyen Chi Linh Phan Khiem Hong 《The European Physical Journal C - Particles and Fields》2022,82(3):1-12
The European Physical Journal C - Considering supergravity theory is a natural step in the development of gravity models. This paper follows the “algebraic“ path and constructs possible... 相似文献
84.
Mari Vellakkaran Taehwan Kim Sungwoo Hong 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2022,134(1):e202113658
The site-selective C?H functionalization of heteroarenes is of considerable importance for streamlining the rapid modification of bioactive molecules. Herein, we report a general strategy for visible-light-induced β-carbonyl alkylation at the C4 position of pyridines with high site selectivity using various cyclopropanols and N-amidopyridinium salts. In this process, hydrogen-atom transfer between the generated sulfonamidyl radicals and O?H bonds of cyclopropanols generates β-carbonyl radicals, providing efficient access to synthetically valuable β-pyridylated (aryl)ketones, aldehydes, and esters with broad functional-group tolerance. In addition, the mild method serves as an effective tool for the site-selective late-stage functionalization of complex and medicinally relevant molecules. 相似文献
85.
Wang Hong Cai Le He Shu-Hua Zheng Xiao-Bei Liu Yu-Xia Zhang Lan 《Journal of Radioanalytical and Nuclear Chemistry》2022,331(6):2553-2559
Journal of Radioanalytical and Nuclear Chemistry - Prostate-specific membrane antigen (PSMA) is a biomarker for prostate cancer, which is commonly used in the development of diagnostic and... 相似文献
86.
Jun-Rui Lyu Shao-Yi Wu Yu-Jing Hong Hao Wu Hui-Ning Dong 《Magnetic resonance in chemistry : MRC》2022,60(3):398-406
In this work, the g factors, d–d transition band, local distortion, and their concentration dependences for impurity V4+ in 20Li2O–20PbO–45B2O3–(15 − x)P2O5:V2O5 (0 ≤ x ≤ 2.5 mol%) glasses are theoretically investigated by using perturbation formulas of g factors for a tetragonally compressed octahedral 3d1 cluster. In the light of the cubic polynomial concentration functions for cubic field parameter Dq, covalency factor N, and relative tetragonal compression ratio ρ, the calculated concentration dependences of d–d transition band and g factors for V4+ show good agreement with the experimental data. With increasing x, N (≈0.7682–0.8165) displays the monotonously increasing trend, whereas ρ (≈6.5–4.2%) and Dq (≈1504.9–1481.1 cm−1) exhibit the decreasing tendencies. The above concentration dependences can be ascribed to the modifications of the V4+–O2− bonding and orbital admixtures around the impurity V4+ due to the effects of V2O5 doping on the stability of the glass network, the strength of local crystal fields, and the electron cloud distribution. 相似文献
87.
Mathematical Programming - In this paper, we study the lower iteration complexity bounds for finding the saddle point of a strongly convex and strongly concave saddle point problem: $$\min _x\max... 相似文献
88.
Lanthanide luminescent materials play key roles in modern society, but their first-principles treatment remains a great challenge due to complex manifold of electronic excited states and the difficulty in performing excited state structural relaxations that is necessary to model luminescent properties. Herein, we propose a practical approach that combines embedded cluster model (ECM) based multi-configurational wave function theory (WFT) and occupancy constrained density-functional theory plus the Hubbard U correction (OC-DFT + U) to treat lanthanide doped luminescent materials, using LaF3:Ce3+, a typical scintillator with low symmetry, as a case study. We show that the combined approach yields accurate absorption energies with an error on the order of 200 cm−1, but the emission energies are significantly underestimated, the origin of which is further clarified by vibrationally resolved absorption and emission spectra calculation. This work demonstrates the possibility of combining ECM-based wave function theory and periodic DFT into a comprehensive computational scheme for lanthanide luminescent materials and highlights the limitations of the current implementation of OC-DFT + U for excited state structural optimization. 相似文献
89.
Miao Zhu Qin Zhou He Cheng Prof. Dr. Ye Sha Prof. Dr. Vladimir I. Bregadze Prof. Dr. Hong Yan Prof. Dr. Zhe Sun Prof. Dr. Xiang Li 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2023,135(1):e202213470
The combination of carbon-based nanohoops with other functional organic molecular structures should lead to the design of new molecular configurations with interesting properties. Here, necklace-like nanohoops embedded with carborane were synthesized for the first time. The unique deboronization of o-carborane has led to the facile preparation of ionic nanohoop compounds. Nanohoops functionalized by nido-o-carborane show excellent fluorescence emission, with a solution quantum yield of up to 90.0 % in THF and a solid-state quantum efficiency of 87.3 %, which opens an avenue for the applications of the nanohoops in OLEDs and bioimaging. 相似文献
90.
Zheng Zhou Xin Pei Tao Zhang Liting Wang Jianhe Hong Yu Lu Gang He 《Electroanalysis》2023,35(4):e202200306
Gel polymer electrolytes (GPEs) incorporate both the high ionic conductivity of organic liquid electrolyte and the high safety performance of all-solid-state electrolytes (ASSEs), greatly improving the electrochemical performance of solid polymer electrolytes (SPEs). However, the practical application of GPEs is still limited by inferior interface compatibility, lithium dendrites, etc. Herein, we prepared GPEs based on poly(vinylidene fluoride-co-hexafluoropropylene) (PVDF-HFP) further co-blended the two-dimensional sheet inorganic filler hectorite and poly(methyl methacrylate) (PMMA) to improve the mechanical and electrochemical properties of the GPEs. When the content of PMMA and hectorite is optimal, this GPEs have an ionic conductivity of 1.06×10−3 S cm−1 and outstanding lithium symmetric cells cycle time of more than 3000 h, indicating that the introduction of filler effectively inhibits the growth of lithium dendrites at room temperature. Moreover, the GPEs adopt a relatively simple solution casting method to provide a fresh idea for the synthesis of high-performance GPEs. 相似文献