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161.
Polarised Raman, IR and FIR spectra of the monoglycine dihydrogenphosphate (glycinium dihydrogenphosphate) single crystal samples are presented and discussed with respect to the crystal structure on the basis of oriented gas model approximation. The IR and FIR spectra were measured by specular reflection method and spectra of an imaginary part of the refractive indices were computed by the Kramers-Kronig transformation. The polarisation properties of the internal vibrations of the glycinium cation, H2PO41− anion and hydrogen bonds are predicted and compared to the experimentally determined. 相似文献
162.
Zdzisław Latajka Shogo Sakai Keiji Morokuma Henryk Ratajczak 《Chemical physics letters》1984,110(5):464-468
Ab initio MO calculations were performed for complexes between HCl and NH3, CH3NH2, (CH3)2NH and (CH3) 3N. SCF geometry optimization for the latter three complexes gives double-minimum potential surfaces, which become single- minimum surfaces when electron correlation is considered. It is proposed that (CH3)3NHCl may be an ion pair in the gas phase. 相似文献
163.
The applicability of hydrogen chemisorption in a pulse chromatographic system for determining the dispersity of -alumina supported rhenium catalysts (10.4 wt.% and 1.04 wt.%) preheated in hydrogen at 550–800 °C is shown.
, - (10,4 .% 1,04 .%), 550–800°C.相似文献
164.
Z. Latajka H. Ratajczak K. Romanowska Z. Tomczak 《Monatshefte für Chemie / Chemical Monthly》1978,109(4):943-951
A systematic CNDO/2 study has been carried out on the lithium-bonded model systems, CH3OLi–NR
3, formed between lithium methoxide and aliphatic amines. Significant correlations between calculated molecular properties of the complexes and the ionization potentials of the amines have been found, and these are discussed on the basis ofMulliken's charge transfer theory. Similarities and differencies between the lithium bond and the hydrogen bond are discussed.
CNDO/2 Untersuchungen der Lithium-Bindung in Lithiummethoxid—Amin-Systemen
Zusammenfassung Es wurde für das Modellsystem CH3OLi–NR 3 eine systematische CNDO/2 Studie durchgeführt um die Lithium-Bindung zwischen Lithiummethoxid und einer Reihe von aliphatischen Aminen zu untersuchen. Es wurde eine signifikante Korrelation zwischen den berechneten Eigenschaften der Komplexe und den Ionisierungspotentialen der Amine gefunden; das wird auf Basis der Elektronen-Donor-Acceptor Theorie nachMulliken diskutiert. Lithium-und Wasserstoff-Brücken-Bindung werden gegenübergestellt und Analogien bzw. Unterschiede herausgearbeitet.相似文献
165.
Bronisław Czech Aleksander Ratajczak Krzysztof Nagraba 《Monatshefte für Chemie / Chemical Monthly》1982,113(8-9):965-972
Zusammenfassung Neue Oxathiaferrocenophane wurden durch Umsetzung von 1,1-Bis(hydroxymethyl)ferrocen mit Dithiolen dargestellt, welche Sauerstoff in den Alkylketten enthalten. Die Reaktion von 1,1-Bis(-hydroxyethyl)ferrocenen mit Dithiolen führte zu Mischungen von Diastereomeren, aus welchen reine Stereoisomere isoliert und charakterisiert wurden. Einige Aspekte des stereochemischen Verlaufes dieser Reaktionen werden diskutiert.
Diastereomere oxathia[n](1,1)ferrocenophane
Novel oxathiaferrocenophanes have been synthesized by the reaction of 1,1-bis(hydroxymethyl)ferrocene with dithiols bearing oxygen in chains. The reactions of 1,1-bis(-hydroxyethyl)ferrocenes with dithiols afforded mixtures of diastereomeric products from which pure stereoisomers were isolated and characterized. Some aspects concerning a stereochemical course of the reactions described are discussed.相似文献
166.
167.
The aromaticity (in the form of HOMA index) of 1,3-imidazole ring and its bicyclic derivatives was studied on the basis of statistical data from Cambridge Structural Database and X-ray investigations performed by authors. As a starting point, aromaticity of the 1,3-imidazoles with exocyclic X substituent at C2 (XN, O or S) was calculated. Subsequently, the HOMA index was calculated for various 5+n bicyclic skeletons with N, O, and S as endocyclic heteroatoms in the second ring. For the isolated 1,3-imidazole ring, aromaticity depends on exocyclic substituent at C2 and decreases in sequence N, S, O. For bicyclic derivatives it was found that both rings are aromatic and coplanar in very few molecules (17% of investigated ones), and positive charge—located on endocyclic heteroatom—increases the aromaticity. For remaining compounds, presence of sp3 carbons excludes possibility of aromatic ring existence. 相似文献
168.
Rosso Janina A. Villata Laura S. Mártire Daniel O. Capparelli Alberto L. 《Transition Metal Chemistry》1998,23(5):645-648
The molecular oxygen-mediated decomposition of the binuclear complex, prepared from oxomolybdate(V) and L-(+)-cysteine, was studied spectrophotometrically at pH 3.5–5.6. The formation of MoVI was detected. The effects of pH and [O2] on the decomposition kinetics are given by the equation:
with the apparent first order rate constant, kobs, expressed in s–1 and the concentrations in molar units. 相似文献
169.
Johannes Köckenberger Ryan Thurston Dr. Caroline Sauer Janina Oppl Prof. Dr. Markus R. Heinrich 《Angewandte Chemie (International ed. in English)》2023,62(31):e202304474
Optical storage and photon quantification systems based on sensitive photoreactions have numerous applications. Herein, we report a highly efficient photocatalytic reaction, in which ruthenium photoredox catalysis is combined with a 1,2-dioxetane from which chemiluminescence can be triggered. In this system, blue light irradiation as optical input enables a defined inverse correlation with base-triggered, blue light emission as optical output. Comparison of readout by 1H NMR and chemiluminescence, relative to previous optical input, underlines the reliability and usefulness of the ruthenium-dioxetane system for optical storage, sensing and ruthenium detection. 相似文献
170.
Stanislaw Wojciech Markowicz Janina Karolak-Wojciechowska Witold Kwiatkowski 《Journal of chemical crystallography》1989,19(3):535-545
Some Schiff bases of 2-hydroxypinan-3-one, being precursors of 2-hydroxy3-[N-alkyl(aryl)]pinanoamines, were obtained. The crystal structure of racemic 2-hydroxy-2,6,6-trimethylbicyclo-[3.1. 1]hept-3-ylidenaminobenzene was determined. The Schiff bases were obtained in two forms: solid form (racemate) and liquid form (optically pure). As it appeared from crystallographic studies of the racemic form, in the solid state there are intramolecular-H-bonded dimers. 相似文献