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11.
Dr. Andre Nicolai Petelski Josefina Marquez Silvana Carina Pamies Prof. Dr. Gladis Laura Sosa Prof. Dr. Nélida María Peruchena 《Chemphyschem》2021,22(7):665-674
Due to their potential binding sites, barbituric acid (BA) and its derivatives have been used in metal coordination chemistry. Yet their abilities to recognize anions remain unexplored. In this work, we were able to identify four structural features of barbiturates that are responsible for a certain anion affinity. The set of coordination interactions can be finely tuned with covalent decorations at the methylene group. DFT-D computations at the BLYP-D3(BJ)/aug-cc-pVDZ level of theory show that the C−H bond is as effective as the N−H bond to coordinate chloride. An analysis of the electron charge density at the C−H⋅⋅⋅Cl− and N−H⋅⋅⋅Cl− bond critical points elucidates their similarities in covalent character. Our results reveal that the special acidity of the C−H bond shows up when the methylene group moves out of the ring plane and it is mainly governed by the orbital interaction energy. The amide and carboxyl groups are the best choices to coordinate the ion when they act together with the C−H bond. We finally show how can we use this information to rationally improve the recognition capability of a small cage-like complex that is able to coordinate NaCl. 相似文献
12.
Voltammetric Determination of Pb(II) and Cd(II) Ions in Well Water Using a Sputtered Bismuth Screen‐Printed Electrode
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Velia Sosa Núria Serrano Cristina Ariño José Manuel Díaz‐Cruz Miquel Esteban 《Electroanalysis》2014,26(10):2168-2172
A method using commercially available sputtered bismuth screen‐printed electrodes (BispSPE), as substitute to mercury electrodes, for the determination of trace Pb(II) and Cd(II) ions in drinking well water samples collected in a contaminated area in The Republic of El Salvador by means of differential pulse anodic stripping voltammetry (DPASV) has been proposed. The comparable detection and quantification limits obtained for both BispSPE and hanging mercury drop electrode (HMDE), together with the similar results with a high reproducibility obtained in these water samples analyses recommend the applicability of BispSPE for the determination of low level of metal concentrations in natural samples. 相似文献
13.
Dr. Jessica Rodriguez Dr. György Szalóki Dr. E. Daiann Sosa Carrizo Dr. Nathalie Saffon-Merceron Dr. Karinne Miqueu Dr. Didier Bourissou 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(4):1527-1531
Gold(III) π-complexes have been authenticated recently with alkenes, alkynes, and arenes. The key importance of PdII π-allyl complexes in organometallic chemistry (Tsuji–Trost reaction) prompted us to explore gold(III) π-allyl complexes, which have remained elusive so far. The (P,C)AuIII(allyl) and (methallyl) complexes 3 and 3′ were readily prepared and isolated as thermally and air-stable solids. Spectroscopic and crystallographic analyses combined with detailed DFT calculations support tight quasi-symmetric η3-coordination of the allyl moiety. The π-allyl gold(III) complexes are activated towards nucleophilic additions, as substantiated with β-diketo enolates. 相似文献
14.
Synthesis of axinohydantoins 总被引:1,自引:0,他引:1
A short synthesis of the hydantoin-containing marine sponge metabolites axinohydantoins is described. A key feature of the synthesis is a putative biomimetic, intramolecular cyclization of alpha-functionalized imidazolone 5, which affords the tricyclic pyrroloazepinone framework comprising 6. In addition, the conversion of imidazolones to alpha,beta-unsaturated hydantoins is outlined and represents a new approach to these heterocyclic systems. 相似文献
15.
Christian DC Felix J Gottschalk EE Gutierrez G Hartouni EP Knapp BC Kreisler MN Moreno G Reyes MA Sosa M Wang MH Wehmann A 《Physical review letters》2005,95(15):152001
We report the results of a high-statistics, sensitive search for narrow baryon resonances decaying to Xi-pi-, Xi-pi+, Xi+pi-, and Xi+pi+. The only resonances observed are the well known Xi0(1530) and Xi0(1530). No evidence is found for the states near 1862 MeV, previously reported by NA49 [Phys. Rev. Lett. 92, 042003 (2003)]. At the 95% confidence level, we find the upper limit for the production of a Gaussian enhancement with sigma=7.6 MeV in the Xi-pi- effective mass spectrum to be 0.3% of the number of observed Xi0(1530)-->Xi-pi+. We find similarly restrictive upper limits for an enhancement at 1862 MeV in the Xi-pi+, Xi+pi-, and Xi+pi+ mass spectra. 相似文献
16.
Wang MH Berisso MC Christian DC Félix J Gara A Gottschalk E Gutiérrez G Hartouni EP Knapp BC Kreisler MN Lee S Markianos K Moreno G Reyes MA Sosa M Wehmann A Wesson D 《Physical review letters》2001,87(8):082002
We report the first observation of diffractively produced open charm in 800-GeV/c pp collisions of the type pp-->pD*X. We measure cross sections of sigma(diff)(D*+) = (0.185+/-0.044+/-0.054) (mu)b and sigma(diff)(D(*-)) = (0.174+/-0.034+/-0.029) (mu)b. Our measurements are based on 4.3x10(9) events recorded by FNAL E690 in the fixed-target run of 1991. We compare our results with previous fixed-target charm experiments. 相似文献
17.
Carlos Camacho‐Camacho Irma Rojas‐Oviedo M. Angeles Paz‐Sandoval Jorge Cárdenas Alfredo Toscano Marcel Gielen Lidia Barrón Sosa Francisco Sánchez Bártez Isabel Gracia‐Mora 《应用有机金属化学》2008,22(3):171-176
The synthesis, characterization and cytotoxic properties in vitro of tri‐n‐butyltin 1‐(4‐chlorobenzoyl)‐5‐methoxy‐2‐methyl‐1H‐indole‐3‐acetate ( 1 ), tri‐phenyltin 1‐(4‐chlorobenzoyl)‐5‐methoxy‐2‐methyl‐1H‐indole‐3‐acetate ( 2 ), tetra‐n‐butyltin[bis‐1‐(4‐chlorobenzoyl)‐5‐methoxy‐2‐methyl‐1H‐indole‐3‐acetato]distannoxane ( 3 ) and di‐n‐butyltin bis‐1‐(4‐chlorobenzoyl)‐5‐methoxy‐2‐methyl‐1H‐indole‐3‐acetate ( 4 ) are described. These compounds have been characterized by 1H, 13C and 119Sn NMR spectroscopy in solution and 119Sn NMR in the solid state, infrared spectroscopy, elemental analysis and X‐ray diffraction for compound 1 . The growth inhibition effects of compounds 1–4 against the lung adenocarcinoma cell line SK‐LU‐1 as well as the cervical cancer cell line HeLa were determined. Compounds 1 and 2 exhibit cytotoxic activity, whereas compounds 3 and 4 are inactive. Copyright © 2008 John Wiley & Sons, Ltd. 相似文献
18.
Alfonso T. García‐Sosa Csaba Hetényi Uko Maran 《Journal of computational chemistry》2010,31(1):174-184
A dataset of protein‐drug complexes with experimental binding energy and crystal structure were analyzed and the performance of different docking engines and scoring functions (as well as components of these) for predicting the free energy of binding and several ligand efficiency indices were compared. The aim was not to evaluate the best docking method, but to determine the effect of different efficiency indices on the experimental and predicted free energy. Some ligand efficiency indices, such as ΔG/W (Wiener index), ΔG/NoC (number of carbons), and ΔG/P (partition coefficient), improve the correlation between experimental and calculated values. This effect was shown to be valid across the different scoring functions and docking programs. It also removes the common bias of scoring functions in favor of larger ligands. For all scoring functions, the efficiency indices effectively normalize the free energy derived indices, to give values closer to experiment. Compound collection filtering can be done prior or after docking, using pharmacokinetic as well as pharmacodynamic profiles. Achieving these better correlations with experiment can improve the ability of docking scoring functions to predict active molecules in virtual screening. © 2009 Wiley Periodicals, Inc. J Comput Chem 2010 相似文献
19.
20.
In this article, we introduce a novel Bayesian approach for linking multiple social networks in order to discover the same real world person having different accounts across networks. In particular, we develop a latent model that allows us to jointly characterize the network and linkage structures relying on both relational and profile data. In contrast to other existing approaches in the machine learning literature, our Bayesian implementation naturally provides uncertainty quantification via posterior probabilities for the linkage structure itself or any function of it. Our findings clearly suggest that our methodology can produce accurate point estimates of the linkage structure even in the absence of profile information, and also, in an identity resolution setting, our results confirm that including relational data into the matching process improves the linkage accuracy. We illustrate our methodology using real data from popular social networks such as Twitter , Facebook , and YouTube . 相似文献