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1.
Dr. Michael Peter Mercer Sam Affleck Dr. Edgardo Maximiliano Gavilán-Arriazu Dr. Alana Aragón Zülke Dr. Philip A. Maughan Shivam Trivedi Prof. Maximilian Fichtner Dr. Anji Reddy Munnangi Prof. Ezequiel P. M. Leiva Prof. Harry Ernst Hoster 《Chemphyschem》2022,23(5):e202100748
Sodium-ion batteries (NIBs) utilize cheaper materials than lithium-ion batteries (LIBs) and can thus be used in larger scale applications. The preferred anode material is hard carbon, because sodium cannot be inserted into graphite. We apply experimental entropy profiling (EP), where the cell temperature is changed under open circuit conditions. EP has been used to characterize LIBs; here, we demonstrate the first application of EP to any NIB material. The voltage versus sodiation fraction curves (voltage profiles) of hard carbon lack clear features, consisting only of a slope and a plateau, making it difficult to clarify the structural features of hard carbon that could optimize cell performance. We find additional features through EP that are masked in the voltage profiles. We fit lattice gas models of hard carbon sodiation to experimental EP and system enthalpy, obtaining: 1. a theoretical maximum capacity, 2. interlayer versus pore filled sodium with state of charge. 相似文献
2.
Dr. Anna R. Ziefuss Michael Willeke Matthias Miertz Dr. Alexander Heinemann Dr. Christoph Rehbock Prof. Dr. Stephan Barcikowski 《Chemphyschem》2022,23(10):e202200033
Noble metal alloy nanoclusters (NCs) are interesting systems as the properties of two or more elements can be combined in one particle, leading to interesting fluorescence phenomena. However, previous studies have been exclusively performed on ligand-capped NCs from wet chemical synthesis. This makes it difficult to differentiate to which extent the fluorescence is affected by ligand-induced effects or the elemental composition of the metal core. In this work, we used laser fragmentation in liquids (LFL) to fabricate colloidal gold-rich bi-metallic AuPt NCs in the absence of organic ligands and demonstrate the suitability of this technique to produce molar fraction series of 1nm alloy NC. We found that photoluminescence of ligand-free NCs is not a phenomenon limited to Au. However, even minute amounts of Pt atoms in the AuPt NCs lead to quenching and red-shift of the fluorescence, which may be attributed to the altered surface charge density. 相似文献
3.
Bi2S3 was dissolved in the presence of NaCl in the ionic liquid [BMIm]Cl ⋅ 4AlCl3 (BMIm=1-n-butyl-3-methylimidazolium) through annealing the mixture at 180 °C. Upon cooling to room temperature, orange, air-sensitive crystals of Na(Bi7S8)[S(AlCl3)3]2[AlCl4]2 ( 1 ) precipitated. X-ray diffraction on single-crystals of 1 revealed a triclinic crystal structure that contains (Bi7S8)5+ spiro-dicubanes, [S(AlCl3)3]2− tetrahedra triples, isolated [AlCl4]− tetrahedra, and sodium cations. 相似文献
4.
Journal of Global Optimization - 相似文献
5.
We discuss the length of the longest directed cycle in the sparse random digraph , constant. We show that for large there exists a function such that a.s. The function where is a polynomial in . We are only able to explicitly give the values , although we could in principle compute any . 相似文献
6.
7.
Mathematical Programming - We provide a control-theoretic perspective on optimal tensor algorithms for minimizing a convex function in a finite-dimensional Euclidean space. Given a function... 相似文献
8.
Computational Optimization and Applications - It has been shown that a global minimizer of a smooth determinant of a matrix function corresponds to the largest cycle of a graph. When it exists,... 相似文献
9.
Poulou Maria Eleni Filippakis Michael E. 《Journal of Dynamics and Differential Equations》2022,34(2):945-960
Journal of Dynamics and Differential Equations - In this paper we study the local and global well posedness of a fractional dissipative Klein–Gordon–Schrödinger type system in... 相似文献
10.
Xiaoyan Cao Liangliang Wu Jun Zhang Michael Dolg 《Journal of computational chemistry》2020,41(4):305-316
Density functional theory has been used to study the biologically important coenzyme NADPH and its oxidized form NADP+. It was found that free NADPH prefers a compact structure in gas phase and exists in more extended geometries in aqueous solution. Ultraviolet–visible absorption spectra in aqueous solution were calculated for NADPH with an explicit treatment of 100 surrounding water molecules in combination with the COSMO solvation model for bulk hydration effects. The obtained spectra using the B3LYP hybrid density functional agree quite well with experimental data. The changes of Gibbs free energies ΔG in reactions of NADPH with O2 observed experimentally in cardiovascular and in chemical systems, that is, NADPH + 2 3O2 → NADP+ + 2 O2− + H+ and NADPH + 1O2 + H+ → NADP+ + H2O2, respectively, were calculated. The NADPH oxidation reaction in the cardiovascular system cannot proceed without activation since the obtained ΔG is positive. The reaction of NADPH in the chemical system with singlet oxygen was found to proceed in two ways, each consisting of two steps, that is, NADPH firstly reacts with 1O2 barrierlessly to form NADP+ and HO2−, from which H2O2 is formed in a spontaneous reaction with H+, or 1O2 and H+ initially form 1HO2+, which further reacts with NADPH to yield NADP+ and H2O2. © 2019 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc. 相似文献