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121.
The Shallow–Water Equations (SWEs), also referred to as the de Saint-Venant equations, constitute the current governing mathematical tool for free-surface water flows. These include, e.g., flood flows in rivers and in urban zones, flows across hydraulic structures as dams or wastewater facilities, flows in the environmental fields, glaciology, or meteorology. Despite this attractiveness, the system of two partial differential equations has an exact mathematical solution only for a limited number of problems of practical relevance.This historical work on the SWEs is based on a correspondence between two 19th-century scientists, de Saint-Venant and Boussinesq. Their well-known papers are thus commented from the point of development of their theory; the input of both scientists is evidenced by their writings, and comments of both to each other that led to what is commonly known as the SWEs. Given the age difference of the two of 45 years, the experienced engineer de Saint-Venant, and the mathematician Boussinesq, two eminent researchers, met to discuss not only problems in hydraulics, but in physics generally. In addition, their correspondence embraced also questions in ethics, religion, history of sciences, and personal news.The results of the SWEs cease to hold if streamline curvature effects dominate; this includes breaking waves, solitary and cnoidal waves, or non-linear waves in general. In most other cases, however, the SWEs perfectly apply to typical flows in engineering practice; they are considered the fundamental system of equations describing open channel flows. This work thus provides a background to its birth, including lots of comments as to its improvement, physical meanings, methods of solution, and a discussion of the results. This paper also deals with the steady flow equations, gives a short account on the main persons mentioned in the Correspondence, and provides a summary of further developments of the SWEs until 1920. 相似文献
122.
Emília Valena Ferreira de Arago Luca Mancini Noelia Faginas-Lago Marzio Rosi Dimitrios Skouteris Fernando Pirani 《Molecules (Basel, Switzerland)》2022,27(7)
The reaction between the cyano radical CN and cyanoacetylene molecule HCN is of great interest in different astronomical fields, from star-forming regions to planetary atmospheres. In this work, we present a new synergistic theoretical approach for the derivation of the rate coefficient for gas phase neutral-neutral reactions. Statistic RRKM calculations on the Potential Energy Surface are coupled with a semiempirical analysis of the initial bimolecular interaction. The value of the rate coefficient for the HCN + CN → H + NCCCCN reaction obtained with this method is compared with previous theoretical and experimental investigations, showing strengths and weaknesses of the new presented approach. 相似文献
123.
Svetlana I. Dorovskikh Denis E. Tryakhov Darya D. Klyamer Alexander S. Sukhikh Irina V. Mirzaeva Natalia B. Morozova Tamara V. Basova 《Molecules (Basel, Switzerland)》2022,27(7)
To search for new suitable Pd precursors for MOCVD/ALD processes, the extended series of fluorinated palladium complexes [Pd(CH3CXCHCO(R))2] with β-diketone [tfa−1,1,1-trifluoro-2,4-pentanedionato (1); pfpa−5,5,6,6,6-pentafluoro-2,4-hexanedionato (3); hfba−5,5,6,6,7,7,7-heptafluoro-2,4-heptanedionato (5)] and β-iminoketone [i-tfa−1,1,1-trifluoro-2-imino-4-pentanonato (2); i-pfpa−5,5,6,6,6-pentafluoro-2-imino-4-hexanonato (4); i-hfba-5,5,6,6,7,7,7-heptafluoro-2-imino-4-heptanonato (6)] ligands were synthesized with 70–80% yields and characterized by a set of experimental (SXRD, XRD, IR, NMR spectroscopy, TG) and theoretical (DFT, Hirshfeld surface analysis) methods. Solutions of Pd β-diketonates contained both cis and trans isomers, while only trans isomers were detected in the solutions of Pd β-iminoketonates. The molecules 2–6 and new polymorphs of complexes 3 and 5 were arranged preferentially in stacks, and the distance between molecules in the stack generally increased with elongation of the fluorine chain in ligands. The H…F contacts were the main ones involved in the formation of packages of molecules 1–2, and C…F, F…F, NH…F contacts appeared in the structures of complexes 4–6. The stability of complexes and their polymorphs in the crystal phases were estimated from DFT calculations. The TG data showed that the volatility differences between Pd β-iminoketonates and Pd β-diketonates were minimized with the elongation of the fluorine chain in the ligands. 相似文献
124.
Morgane Rosendale Jonathan Daniel Frdric Castet Paolo Pagano Jean-Baptiste Verlhac Mireille Blanchard-Desce 《Molecules (Basel, Switzerland)》2022,27(7)
Molecular-based Fluorescent Organic Nanoparticles (FONs) are versatile light-emitting nano-tools whose properties can be rationally addressed by bottom-up molecular engineering. A challenging property to gain control over is the interaction of the FONs’ surface with biological systems. Indeed, most types of nanoparticles tend to interact with biological membranes. To address this limitation, we recently reported on two-photon (2P) absorbing, red to near infrared (NIR) emitting quadrupolar extended dyes built from a benzothiadiazole core and diphenylamino endgroups that yield spontaneously stealth FONs. In this paper, we expand our understanding of the structure-property relationship between the dye structure and the FONs 2P absorption response, fluorescence and stealthiness by characterizing a dye-related series of FONs. We observe that increasing the strength of the donor end-groups or of the core acceptor in the quadrupolar (D-π-A-π-D) dye structure allows for the tuning of optical properties, notably red-shifting both the emission (from red to NIR) and 2P absorption spectra while inducing a decrease in their fluorescence quantum yield. Thanks to their strong 1P and 2P absorption, all FONs whose median size varies between 11 and 28 nm exhibit giant 1P (106 M−1.cm−1) and 2P (104 GM) brightness values. Interestingly, all FONs were found to be non-toxic, exhibit stealth behaviour, and show vanishing non-specific interactions with cell membranes. We postulate that the strong hydrophobic character and the rigidity of the FONs building blocks are crucial to controlling the stealth nano-bio interface. 相似文献
125.
Halil Gkce Fatih en Yusuf Sert Bakr F. Abdel-Wahab Benson M. Kariuki Gamal A. El-Hiti 《Molecules (Basel, Switzerland)》2022,27(7)
The title compound was synthesized and structurally characterized. Theoretical IR, NMR (with the GIAO technique), UV, and nonlinear optical properties (NLO) in four different solvents were calculated for the compound. The calculated HOMO–LUMO energies using time-dependent (TD) DFT revealed that charge transfer occurs within the molecule, and probable transitions in the four solvents were identified. The in silico absorption, distribution, metabolism, and excretion (ADME) analysis was performed in order to determine some physicochemical, lipophilicity, water solubility, pharmacokinetics, drug-likeness, and medicinal properties of the molecule. Finally, molecular docking calculation was performed, and the results were evaluated in detail. 相似文献
126.
127.
简要分析各种储氢材料和技术的基础上,重点介绍了高比表面积活性炭的制备方法,目前最常用的活化方法是以氢氧化钾为活化剂的化学活化法;并总结了近年来前人在高比表面积活性炭储氢方面的研究结果,同时简要分析了高比表面积活性炭储氢机理方面的研究进展. 相似文献
128.
D. Sternik P. Staszczuk J. Pękalska G. Grodzicka B. Gawdzik J. Osypiuk-Tomasik P. Witer 《Journal of Thermal Analysis and Calorimetry》2006,86(1):85-91
The adsorption of a polar (water)
and a non-polar (n-octane) liquid on silica
gels, modified by adsorption of proteins, has been studied by thermal analysis.
Silica gels with physically adsorbed BSA and ovalbumin layers were used. Thermodesorption
energies were determined from Q-TG and Q-DTG curves recorded under quasi-equilibrium
conditions. Significant differences in liquid desorption were observed from
the surfaces due to heterogeneous changes (energetic and geometrical) as a
result of modification. These results are compared with those obtained for
the samples heated at 160°C for 1 h. 相似文献
129.
Response surface methodology (RSM) was employed for optimization of medium components and cultural parameters in cost effective
cane molasses based medium for attaining high yield of succinic acid. The important factors obtained by “one-variable-at-a-time-approach”
(cane molasses, corn steep liquor, sodium carbonate, and inoculum density) were further optimized by RSM. The optimum values
of the parameters obtained through RSM (cane molasses 12.5%, corn steep liquor 7.5%, and sodium carbonate 25 mM) led to almost
double yield of succinic acid (15.2 g/l in 36 h) as against “one-variable-at-a-time-approach” (7.1 g/l in 36 h) in 500-ml
anaerobic bottles containing 300-ml cane molasses based medium. Subsequently, in 10-l bioreactor succinic acid production
from Escherichia coli was further improved to 26.2 g/l in 30 h under conditions optimized through RSM. This fermentation-derived succinic acid
will definitely help in replacing existing environmentally hazardous and cost-intensive chemical methods for the production
of succinic acid. 相似文献
130.
First-principle pseudopotential plane wave calculations and the Nudged Elastic Band method based on density functional theory (DFT) have been used in this article to study the dissociation of molecular hydrogen on a Mg(0001) surface and the subsequent diffusion of atomic hydrogen into the magnesium substrate. First, the dissociation pathway of H2 and the relative barrier were investigated. It was shown that physical adsorption rather than chemisorption of molecular hydrogen was observed in the calculation of the dissociation process of molecular hydrogen. Also, the diffusion process of atomic hydrogen on Mg(0001) was presented. The surface effect, which affected the diffusion of hydrogen obviously, was observed. Finally, comparing the values of the activation energies for the steps of dissociation, diffusion, and desorption, our calculation further showed that the dissociation of H2 and the desorption of hydride were the rate-limiting steps. 相似文献