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61.
Casitas A Poater A Solà M Stahl SS Costas M Ribas X 《Dalton transactions (Cambridge, England : 2003)》2010,39(43):10458-10463
Well-defined aryl-Cu(III)-halide species undergo reductive elimination upon acid addition resulting in the formation of strong aryl-halide bonds. The computationally studied mechanism points towards ligand protonation as the rate-determining step, in agreement with previous experimental data. 相似文献
62.
Núria Serrano José Manuel Díaz-Cruz Cristina Ariño Miquel Esteban 《Analytical and bioanalytical chemistry》2010,396(3):1365-1369
A commercially available screen-printed carbon electrode coated with an ex situ deposited bismuth film (BiSPCE) has been applied
to the determination of Pb(II) and Zn(II) ions in tap water (Barcelona water distribution network) by means of stripping voltammetry
(SV) and stripping chronopotentiometry (SCP). A good reproducibility of the measurements and a satisfactory agreement between
SV and SCP data were observed for both heavy metal ions. Although, in principle, the procedure could be also suited to the
determination of Cd(II), this species was not detected. The results were also consistent with the routine ICP-OES measurements
of the water distribution company, thus confirming the potential usefulness of such BiSPCE disposable devices for the analysis
of heavy metals in natural waters.
相似文献
63.
Emi Evangelio Dr. Marie‐Laure Bonnet Dr. Miquel Cabañas Dr. Motohiro Nakano Dr. Jean‐Pascal Sutter Dr. Andrea Dei Prof. Vincent Robert Dr. Daniel Ruiz‐Molina Dr. 《Chemistry (Weinheim an der Bergstrasse, Germany)》2010,16(22):6666-6677
The different thermally induced intermolecular electron transfer (IET) processes that can take place in the series of complexes [M(Cat‐N‐BQ)(Cat‐N‐SQ)]/[M(Cat‐N‐BQ)2], for which M=Co ( 2 ), Fe ( 3 ) and Ni( 4 ), and Cat‐N‐BQ and Cat‐N‐SQ denote the mononegative (Cat‐N‐BQ?) or dinegative (Cat‐N‐SQ2?) radical forms of the tridentate Schiff‐base ligand 3,5‐di‐tert‐butyl‐1,2‐quinone‐1‐(2‐hydroxy‐3,5‐di‐tert‐butylphenyl)imine, have been studied by variable‐temperature UV/Vis and NMR spectroscopies. Depending on the metal ion, rather different behaviors are observed. Complex 2 has been found to be one of the few examples so far reported to exhibit the coexistence of two thermally induced electron transfer processes, ligand‐to‐metal (IETLM) and ligand‐to‐ligand (IETLL). IETLL was only found to take place in complex 3 , and no IET was observed for complex 4 . Such experimental studies have been combined with ab initio wavefunction‐based CASSCF/CASPT2 calculations. Such a strategy allows one to solicit selectively the speculated orbitals and to access the ground states and excited‐spin states, as well as charge‐transfer states giving additional information on the different IET processes. 相似文献
64.
Jonathan T. Husband Yujie Xie Thomas R. Wilks Louise Male Miquel Torrent-Sucarrat Vasilios G. Stavros Rachel K. O'Reilly 《Chemical science》2021,12(31):10550
Fluorescent dyes that exhibit high solid state quantum yields and sensitivity to the mechanical properties of their local environment are useful for a wide variety of applications, but are limited in chemical diversity. We report a trityl-functionalised maleimide that displays rigidochromic behaviour, becoming highly fluorescent when immobilised in a solid matrix, while displaying negligible fluorescence in solution. Furthermore, the dye''s quantum yield is shown to be sensitive to the nature of the surrounding matrix. Computational studies reveal that this behaviour arises from the precise tuning of inter- and intramolecular noncovalent interactions. This work expands the diversity of molecules exhibiting solid state environment sensitivity, and provides important fundamental insights into their design.In this study, by systematic tuning of imide substituent a maleimides dye with sensitivity to its solid-state environment was investigated. 相似文献
65.
We report experimental results on the decay of wave turbulence in an elastic plate obtained by stopping the forcing from a stationary turbulent state. In the stationary case, the forcing is seen to induce some anisotropy and a spectrum in disagreement with the weak turbulence theory. After stopping the forcing, almost perfect isotropy is restored. The decay of energy is self-similar and the observed decaying spectrum is in better agreement with the prediction of the weak turbulence theory. The dissipative part of the spectrum is partially consistent with the theoretical prediction based on previous work by Kolmakov. This suggests that the nonagreement with the weak turbulence theory is mostly due to a spurious effect of the forcing related to the finite size of the system. 相似文献
66.
Krzysztof K. Zborowski Miquel Solà Jordi Poater Leonard M. Proniewicz 《Journal of Physical Organic Chemistry》2011,24(6):499-506
The aim of this project is to study the aromatic properties of various forms (neutral, cationic, and anionic) of selected hydroxypyrones (pyromeconic acid, maltol, and ethylmaltol) and their metalcomplexes with aluminum, gallium, and indium ions. Aromaticity of hydroxypyrone metalcomplexes is important because it can influence the stability of such complexes, which is crucial for their applications in medicinal and environmental chemistry. Results from ten different indices of aromaticity (HOMA, NICS(0), NICS(1), NICSscan, ASEiso, PDI, FLU, Iring, MCI, and KMCI) show that aromaticity in hydroxypyrones decreases in the order cations > neutral molecules > anions. Performed calculations situate the aromaticities of ligands in metalcomplexes close to their respective cations. This means that complexation causes a significant increase of the aromaticity of ligands, which stabilizes formed chelatocomplexes. On the other hand, we clearly show that rings that are involved in binding metal ions are not aromatic. Copyright © 2010 John Wiley & Sons, Ltd. 相似文献
67.
Pedro Salvador Bla Paizs Miquel Duran Sndor Suhai 《Journal of computational chemistry》2001,22(7):765-786
A comparative study of geometrical parameters is performed on the complexes HF–HF, H2O–H2O, and HF–H2O using 12 different basis sets at the RHF, MP2, and DFT (BLYP and B3LYP) levels of theory. The equilibrium geometries were obtained from uncorrected, a posteriori (counterpoise, CP) and a priori (Chemical Hamiltonian Approach, CHA) BSSE‐corrected potential energy surfaces. The calculation of equilibrium geometries using the CP and CHA schemes is described in details. The effect of the BSSE on various intermolecular parameters is discussed and the performance of the applied theoretical models is critically evaluated from the BSSE point of view. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 765–786, 2001 相似文献
68.
69.
Pedro Zaragoza‐Gasca Omar J. Villamizar‐Gálvez Roeb García‐Arrazola Miquel Gimeno Eduardo Bárzana 《先进技术聚合物》2010,21(6):454-456
Ionic liquid and buffer mixture media are first reported in the peroxidase‐catalyzed polymerization of phenol. Yield of 100% with molecular weights of 7000 KDa, as assessed by size‐exclusion chromatography (SEC), were attained using 1‐butyl‐3‐methylimidazolium tetrafluoroborate–buffer mixtures with added hydrogen peroxide. The simplicity of the process and the low vapor pressure of the solvent media allow an eco‐friendly alternative to the general synthesis of polyphenolic‐type biopolymers. Evidence for the consequent polyphenol (PPO) was obtained from solid‐state 13C cross‐polarization magic angle spinning (CP‐MAS) NMR spectroscopy and FT‐IR. Copyright © 2009 John Wiley & Sons, Ltd. 相似文献