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181.
Paje SE Bueno M Terán F Viñuela U 《The Journal of the Acoustical Society of America》2007,122(5):2636-2641
Applied acoustics is becoming an important field for civil infrastructure and environmental assessment, and road maintenance or rehabilitation strategies. In this research LA(2)IC has developed a GPS-based measurement techniques and apparatus on a test vehicle, for monitoring the acoustical properties of different road pavement surfaces with a reference tire. A field test on PA-12 Spanish porous pavement found in Ciudad Real is developed. The test procedure, a modification based upon the close-proximity method (CPX), relies on the use of three standard microphones situated very close to the tire/road contact patch. This procedure allows the simultaneous measurement of the sound emission synchronized to a GPS receiver, which permits tracking of the position of the sound emission. Geo-referenced sound spectra for every 10 m during individual passes of the test vehicle are analyzed to determine the tire/road noise emissions from tire/PA-12 pavement interaction. Noise levels of around 102 dB(A), with a variability of approximately 0.6 dB(A), are found at a reference vehicle speed of 85 kmh. The frequency spectrum analysis over the test section shows noticeable differences for frequencies above 1 kHz, where the tire/road noise generation mechanisms are dominated by air pumping. 相似文献
182.
Schroeter TS Schwaighofer A Mika S Ter Laak A Suelzle D Ganzer U Heinrich N Müller KR 《Journal of computer-aided molecular design》2007,21(12):651-664
We investigate the use of different Machine Learning methods to construct models for aqueous solubility. Models are based on about 4000 compounds, including an in-house set of 632 drug discovery molecules of Bayer Schering Pharma. For each method, we also consider an appropriate method to obtain error bars, in order to estimate the domain of applicability (DOA) for each model. Here, we investigate error bars from a Bayesian model (Gaussian Process (GP)), an ensemble based approach (Random Forest), and approaches based on the Mahalanobis distance to training data (for Support Vector Machine and Ridge Regression models). We evaluate all approaches in terms of their prediction accuracy (in cross-validation, and on an external validation set of 536 molecules) and in how far the individual error bars can faithfully represent the actual prediction error. 相似文献
183.
Prof. Carl Redshaw Mark Walton Dr. Lucy Clowes Dr. David L. Hughes Dr. Anna‐Marie Fuller Dr. Yimin Chao Dr. Alex Walton Dr. Victor Sumerin Dr. Pertti Elo Dr. Igor Soshnikov Dr. Weizhen Zhao Prof. Wen‐Hua Sun 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(27):8884-8899
The reactions of MCl5 or MOCl3 with imidazole‐based pro‐ligand L1H, 3,5‐tBu2‐2‐OH‐C6H2‐(4,5‐Ph2‐1H‐)imidazole, or oxazole‐based ligand L2H, 3,5‐tBu2‐2‐OH‐C6H2(1H‐phenanthro[9,10‐d])oxazole, following work‐up, afforded octahedral complexes [MX(L1, 2)], where MX=NbCl4 (L1, 1 a ; L2, 2 a ), [NbOCl2(NCMe)] (L1, 1 b ; L2, 2 b ), TaCl4 (L1, 1 c ; L2, 2 c ), or [TaOCl2(NCMe)] (L1, 1 d ). The treatment of α‐diimine ligand L3, (2,6‐iPr2C6H3N?CH)2, with [MCl4(thf)2] (M=Nb, Ta) afforded [MCl4(L3)] (M=Nb, 3 a ; Ta, 3 b ). The reaction of [MCl3(dme)] (dme=1,2‐dimethoxyethane; M=Nb, Ta) with bis(imino)pyridine ligand L4, 2,6‐[2,6‐iPr2C6H3N?(Me)C]2C5H3N, afforded known complexes of the type [MCl3(L4)] (M=Nb, 4 a ; Ta, 4 b ), whereas the reaction of 2‐acetyl‐6‐iminopyridine ligand L5, 2‐[2,6‐iPr2C6H3N?(Me)C]‐6‐Ac‐C5H3N, with the niobium precursor afforded the coupled product [({2‐Ac‐6‐(2,6‐iPr2C6H3N?(Me)C)C5H3N}NbOCl2)2] ( 5 ). The reaction of MCl5 with Schiff‐base pro‐ligands L6H–L10H, 3,5‐(R1)2‐2‐OH‐C6H2CH?N(2‐OR2‐C6H4), (L6H: R1=tBu, R2=Ph; L7H: R1=tBu, R2=Me; L8H: R1=Cl, R2=Ph; L9H: R1=Cl, R2=Me; L10H: R1=Cl, R2=CF3) afforded [MCl4(L6–10)] complexes (M=Nb, 6 a – 10 a ; M=Ta, 6 b – 9 b ). In the case of compound 8 b , the corresponding zwitterion was also synthesised, namely [Ta?Cl5(L8H)+] ? MeCN ( 8 c ). Unexpectedly, the reaction of L7H with TaCl5 at reflux in toluene led to the removal of the methyl group and the formation of trichloride 7 c [TaCl3(L7‐Me)]; conducting the reaction at room temperature led to the formation of the expected methoxy compound ( 7 b ). Upon activation with methylaluminoxane (MAO), these complexes displayed poor activities for the homogeneous polymerisation of ethylene. However, the use of chloroalkylaluminium reagents, such as dimethylaluminium chloride (DMAC) and methylaluminium dichloride (MADC), as co‐catalysts in the presence of the reactivator ethyl trichloroacetate (ETA) generated thermally stable catalysts with, in the case of niobium, catalytic activities that were two orders of magnitude higher than those previously observed. The effects of steric hindrance and electronic configuration on the polymerisation activity of these tantalum and niobium pre‐catalysts were investigated. Spectroscopic studies (1H NMR, 13C NMR and 1H? 1H and 1H? 13C correlations) on the reactions of compounds 4 a / 4 b with either MAO(50) or AlMe3/[CPh3]+[B(C6F5)4]? were consistent with the formation of a diamagnetic cation of the form [L4AlMe2]+ (MAO(50) is the product of the vacuum distillation of commercial MAO at +50 °C and contains only 1 mol % of Al in the form of free AlMe3). In the presence of MAO, this cationic aluminium complex was not capable of initiating the ROMP (ring opening metathesis polymerisation) of norbornene, whereas the 4 a / 4 b systems with MAO(50) were active. A parallel pressure reactor (PPR)‐based homogeneous polymerisation screening by using pre‐catalysts 1 b , 1 c , 2 a , 3 a and 6 a , in combination with MAO, revealed only moderate‐to‐good activities for the homo‐polymerisation of ethylene and the co‐polymerisation of ethylene/1‐hexene. The molecular structures are reported for complexes 1 a – 1 c , 2 b , 5 , 6 a , 6 b, 7 a, 8 a and 8 c . 相似文献
184.
Sípos R Szabó-Plánka T Rockenbauer A Nagy NV Sima J Melník M Nagypál I 《The journal of physical chemistry. A》2008,112(41):10280-10286
The copper(II)-3-pyridylmethanol (L) system was investigated in aqueous solution by two-dimensional ESR evaluation at 298 K, and computer simulation of the individual anisotropic spectra at 77 K. The data revealed that the paramagnetic copper(II) complexes [CuL] (2+), [CuL 2] (2+), [CuL 3] (2+), and [CuL 4] (2+) are formed up to pH approximately 7 at a moderate or high excess of ligand. As compared with chelating ligands, two differences were observed for the complexation of 3-pyridylmethanol with copper(II): (1) In contrast with the well-resolved spectra in frozen solution, considerable line-broadening and distortion of the spectral shapes were seen at 298 K, which was interpreted in terms of isomeric equilibria and the medium-rate interconversion of various complexes on the ESR time-scale. (2) At low temperature, there were dramatic changes in the concentration distribution, the minor complexes with higher numbers of coordinating ligands ([CuL 3] (2+) and in particular [CuL 4] (2+)) becoming strongly favored. This phenomenon is explained by the significant differences in the formation enthalpy values of various species, shifting the equilibria according to the van't Hoff equation, and a significant undercooling in the course of fast freezing of the solution, which enhances the changes of the concentration distribution. 相似文献
185.
Suo Z Arce FT Avci R Thieltges K Spangler B 《Langmuir : the ACS journal of surfaces and colloids》2006,22(8):3844-3850
A hydrophilic silicon nitride surface was grafted with poly(ethylene glycol) monomethyl ether (average formula weight of 5000 Da) in a one-step protocol. The domains of stable dendritic structures of self-assembled monolayer islands on a silicon nitride surface were observed with atomic force microscopy. The moduli of elasticity of these dendritic structures in air and in KCl aqueous solution were compared. The value of the Young's modulus of these structures is reduced by more than 3 orders of magnitude, from approximately 12 GPa measured in air to approximately 5 MPa in KCl solution. This dramatic reduction in elasticity was attributed to the swelling of the dendritic structures in aqueous solution, which was verified by the increased film thickness. These dendritic structures were not stable in the aqueous environment and could be removed by soaking in water for 22 h because of the hydrolysis of the silicate bonds. This fact was confirmed by the reduction of the C1s signal in the X-ray photoelectron spectroscopy experiments. These morphologies are not unique to silicon nitride substrate; similar features were also observed for thiolated poly(ethylene glycol) monomethyl ether molecules absorbed on a gold surface. 相似文献
186.
Salazar Castillo Rodrigo O. Ter Haar Sterre F. Ponners Christopher G. Bos Martijn Rossen William 《Transport in Porous Media》2020,131(2):399-426
Transport in Porous Media - Foam can improve sweep efficiency in gas-injection-enhanced oil recovery. Surfactant-alternating-gas (SAG) is a favored method of foam injection. Laboratory data... 相似文献