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51.
Abe F Amidei D Apollinari G Atac M Auchincloss P Baden AR Bamberger A Barbaro-Galtieri A Barnes VE Bedeschi F Behrends S Belforte S Bellettini G Bellinger J Bensinger J Beretvas A Berge JP Bertolucci S Bhadra S Binkley M Blair R Blocker C Booth AW Brandenburg G Brown D Buckley E Byon A Byrum KL Campagnari C Campbell M Carey R Carithers W Carlsmith D Carroll JT Cashmore R Cervelli F Chadwick K Chiarelli G Chinowsky W Cihangir S Clark AG Connor D Contreras M Cooper J Cordelli M Crane D Curatolo M 《Physical review letters》1989,63(7):720-723
52.
[reaction: see text] The hydroxy-directed reduction of 1,2-dehydropiperidines with the "ate" complex of DIBAL-H and n-BuLi affords functionalized trans-2,6-disubstituted piperidines. This methodology was employed in the asymmetric synthesis of the quinolizidine alkaloid (-)-lasubine I. 相似文献
53.
W.Franklin Smyth Clare Joyce Venkataraman N. Ramachandran Edmund O’Kane Danny Coulter 《Analytica chimica acta》2004,506(2):203-214
The electrospray ionisation-ion trap mass spectrometry (ESI-MSn) of selected hypnotic drugs, i.e. zopiclone, zolpidem, flunitrazepam and their metabolites have been investigated. Sequential product ion fragmentation experiments (MSn) have been performed in order to elucidate the degradation pathways for the [M+H]+ ions and their predominant fragment ions. These MSn experiments show certain characteristic fragmentations in that functional groups are generally cleaved from the ring systems as neutral molecules such as H2O, CO, CO2, NO2, amines and HF. When an aromatic entity is present in a drug molecule together with a nitrogen-containing saturated ring structure as with zopiclone and its N-desmethyl metabolite fragmentation initially occurs at the latter ring with the former being resistant to fragmentation. The structures of fragment ions proposed for ESI-MSn can be supported by electrospray ionisation-quadrupole time-of-flight mass spectrometry (ESI-QTOF-MS).These molecules can be identified and determined in mixtures at low ng/ml concentrations by the application of liquid chromatography (LC)-ESI-MSn which can be used for their analysis in saliva samples.This paper includes a tabulation of mass losses/signals at low m/z values for these hypnotic drugs and many others in recent publications which will be of value in the characterisation of drug metabolites of unknown structure and also natural product pharmaceuticals isolated from plants, etc. 相似文献
54.
To support federal, state and local regulations on the amount of hydrogen sulfide (H(2)S) released into the atmosphere, the National Institute of Standards and Technology (NIST) has certified standard reference material (SRM) 2731 Hydrogen Sulfide in Nitrogen (nominal amount-of-substance fraction 20 micromol/mol H(2)S). Since it was first produced and certified in 1989, NIST has certified four separate lots of this SRM. In each case, the value assignment of the lot concentration was accomplished by comparison to a permeation tube-generated calibration curve. For the certification of the new lot, two independent methods were used to value-assign the concentration. In addition to the permeation tube method, a second method involving the dynamic dilution of a high-concentration gravimetrically prepared primary standard mixture containing H(2)S/N(2) was also used. Agreement between the two methods was 0.10% and the total uncertainty assigned to the lot concentration was 1.35% (relative). 相似文献
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Abe F Amidei D Apollinari G Ascoli G Atac M Auchincloss P Baden AR Barbaro-Galtieri A Barnes VE Bedeschi F Behrends S Belforte S Bellettini G Bellinger J Bensinger J Beretvas A Berge P Bertolucci S Bhadra S Binkley M Blair R Blocker C Bofill J Booth AW Brandenburg G Brown D Byon A Byrum KL Campbell M Carey R Carithers W Carlsmith D Carroll JT Cashmore R Cervelli F Chadwick K Chapin T Chiarelli G Chinowsky W Cihangir S Cline D Connor D Contreras M Cooper J Cordelli M Curatolo M Day C DelFabbro R 《Physical review letters》1989,62(6):613-616
57.
A concise, six-step, enantioselective synthesis of (-)-epimyrtine employing the N-sulfinyl delta-amino beta-ketoester chiral building block is described. 相似文献
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Dr. Bjarne Kreitz Dr. Patrick Lott Prof. Dr. Felix Studt Prof. Dr. Andrew J. Medford Prof. Dr. Olaf Deutschmann Prof. Dr. C. Franklin Goldsmith 《Angewandte Chemie (International ed. in English)》2023,62(39):e202306514
The study presents an ab-initio based framework for the automated construction of microkinetic mechanisms considering correlated uncertainties in all energetic parameters and estimation routines. 2000 unique microkinetic models were generated within the uncertainty space of the BEEF-vdW functional for the oxidation reactions of representative exhaust gas emissions from stoichiometric combustion engines over Pt(111) and compared to experiments through multiscale modeling. The ensemble of simulations stresses the importance of considering uncertainties. Within this set of first-principles-based models, it is possible to identify a microkinetic mechanism that agrees with experimental data. This mechanism can be traced back to a single exchange-correlation functional, and it suggests that Pt(111) could be the active site for the oxidation of light hydrocarbons. The study provides a universal framework for the automated construction of reaction mechanisms with correlated uncertainty quantification, enabling a DFT-constrained microkinetic model optimization for other heterogeneously catalyzed systems. 相似文献