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51.
Yunusa Umar Sahar Abdalla SK Manirul Haque Guillermo Salgado Moran Abdurrahman Ishaq Wilson Cardona Villada Jorge Dagnino Leone Marta Bunster 《中国化学会会志》2020,67(1):62-71
The optimized molecular structures, harmonic vibrational wavenumbers, and the corresponding vibrational assignments of (1S,2S)-tramadol and (1R,2R)-tramadol are computationally examined using the B3LYP density functional theory method together with the standard 6–311++G(d,p) and def2-TVZP basis sets. The optimized structures show that phenolic rings of both 1R,2R and 1S,2S tramadol adopt planar geometry, which are slightly distorted due to the substitution at the meta-position; and the six-membered cyclohexane adopts a slightly distorted chair conformation. The 1S,2S enantiomer is energetically more favorable than 1R,2R with the energy differences of 1.32 and 1.03 kcal/mol obtained at B3LYP/6–311++G(d,p) and B3LYP/Def2-TVZP levels, respectively. The analysis of the binding pocket in the silico molecular docking with the m-opioid receptor shows that it originated two clusters with the 1S,2S enantiomer and one cluster with the 1R,2R enantiomer of tramadol. The results point to a more stable complex of the m-opioid receptor with the 1R,2R enantiomer of tramadol. 相似文献
52.
Paracyclophene based monomers can be polymerized in a living fashion using the alkylidene initiator Mo(NAr)(CHCMe2Ph)(OCMe(CF3)2)2. The cis-specific nature of the polymerization is critical, since small amounts of trans olefin in the backbone renders the material insoluble. These polymers have complex photophysical behavior, probably a consequence of the close proximity of chromophores along the polymer backbone. Polymerization of 9-(tert-butyldimethylsilyloxy)-[2.2]-paracyclophan-1-ene produces a new precursor material which furnishes PPV under remarkably mild conditions. 相似文献
53.
A method was developed for the elemental analysis of size segregated particles ranging from 0.03 to 10 microns. Sampling and analysis problems are discussed in this paper. Particles were collected with a Dekati low-pressure cascade impactor. PTFE filters coated with oleic acid were used as substrate. Particles were microwave digested in closed vessels. The optimum digestion mixture was composed of HNO3 (1 mL), HF (50 microL) and H2O (1 mL). The optimal power setting and digestion time were studied in order to achieve an efficient digestion. A ca. 35 min microwave digestion cycle at a 650 W maximum power allowed complete digestion of the samples. Special emphasis was placed on the pressure in the closed vessels to avoid sample losses. Solution samples were analysed by inductively coupled plasma optical emission spectrometry using an ultrasonic nebuliser for 18 elements (Al, Ba, Ca, Cd, Cr, Cu, Fe, K, Mg, Mn, Na, Ni, Pb, S, Sr, Ti, V, Zn). This procedure was tested with NIST Standard Reference Material 1648 Urban Particulate. Recoveries for certified elements ranged from 95 to 105% except for Al (90%). The influence of cascade impactor materials was investigated with 44 field samples. Strong artefacts due to contamination were shown for analysis at environmental concentrations of Al, Cr, Mn and Ni. 相似文献
54.
Víctor García‐Herrero Carlos Torrado‐Salmern Juan Jos García‐Rodríguez Guillermo Torrado Santiago Torrado‐Santiago 《Journal of separation science》2019,42(9):1702-1709
Rapid, simple, and sensitive submicellar liquid chromatography with fluorescence detection was developed and validated to quantify naproxen in plasma and brain samples after oral administration of Naproxen formulations. The method used tramadol as an internal standard. Different submicellar mobile phases with organic phases ranging from 40 to 60% were studied to improve the native fluorescence of the Naproxen and decrease retention times. Separation was done in a Zorbax SB C8 column (250 × 4.6 mm, 5 μm) with a mobile phase containing acidic 0.007 M sodium dodecyl sulfate/acetonitrile (50:50, v/v) at a flow rate of 1 mL/min. Detection was performed with an excitation wavelength of 280 nm and emission of 310 nm and 360 nm for internal standard and Naproxen, respectively. The method was validated by International Conference of Harmonization standards. The method is specific, accurate, and precise (relative standard deviation <3%). Limits of detection and quantification were 0.08 and 0.25 μg/mL, respectively, for biological samples. This method was applied to analyze brain/plasma ratios in mice that had received oral administrations of Naproxen micellar formulations containing 10% w/w of sodium dodecyl sulfate, Cremophor RH 40, or Tween 80. The sodium dodecyl sulfate micelles were faster and more widely distributed in the mouse brains. 相似文献
55.
Ralph Weissleder David D. Stark Guillermo Elizondo Peter F. Hahn Carolyn Compton Sanjay Saini Jack Wittenberg Joseph T. Ferrucci 《Magnetic resonance imaging》1988,6(6):675-681
Thirteen patients with biopsy proven hepatic lymphoma (2 Hodgkin, 11 Non-Hodgkin) and a control group of 15 patients with hepatic metastases were analyzed quantitatively and qualitatively by MRI. Focal hepatic lymphoma was most reliably detected (eight of eight patients) and appeared hypointense relative to liver on T1 weighted (CNR − 7.4 ± 2.3) and hyperintense on T2 weighted (CNR + 8.4 ± 2.9) images. The mean T1 and T2 relaxation times of focal hepatic lymphoma (T1 = 832 ± 234 msec, T2 = 84 ± 16 ms) differed significantly from adjacent non-tumorous liver (T1 = 420 ± 121 ms, T2 = 51 ± 9 ms; p < 0.05), however CNR values and relaxation times were similar to those of hepatic metastases. Diffuse hepatic lymphoma (microscopic periportal infiltration) was undetectable by MRI in three patients by either morphologic features or quantitative criteria. A mixed pattern of hepatic lymphoma (focal lesions and diffuse infiltration) showed focal areas of slightly decreased signal intensity on T1 weighted images (CNR = −1.7 ± 0.4) while T2 weighted images revealed multiple regions of focal hyperintensity (CNR = +13.3 ± 8.4) superimposed on a diffusely hyperintense liver. Our experience demonstrates that either T1 or T2 weighted techniques are useful in detecting focal and that T2 weighted techniques are useful in detecting mixed hepatic lymphoma. Conventional image derived relaxation time measurements and quantitative parameters were of no additional diagnostic value. 相似文献
56.
Patricia W. Stege Germán A. Messina Guillermo Bianchi Roberto A. Olsina 《Journal of fluorescence》2010,20(2):517-523
Enzyme activities can provide indication for quantitative changes in soil organic matter (SOM). It is known that the activities
of most enzymes increase as native SOM content reflecting larger microbial communities and stabilization of enzymes on humic
materials. β-Gucosidase (β-Glu) activities have been frequently used as indicators of changes in quantity and quality of SOM.
In this study we propose a simple and very sensitive method, which has lower limit of detection compared with classic spectrophotometric
method with the aim of determinate the β-Glu activity in soil samples using Fluorescein mono-β-D-glucopyranoside (FMGlc) as
a substrate. The fluorescein released by the enzymatic reaction was quantified by capillary electrophoresis-laser induced
fluorescence (CE-LIF) method. The background electrolyte (BGE) consisted in 40 mM phosphate buffer, pH 6. The LOD and LOQ
for fluorescein were 1.3 10−7 mg mL−1 and 6.4 10−6 mg mL−1, respectively. This work deals with the minimization of the mixture for the enzymatic reaction and with the optimization
conditions of CE separation. To the best of our knowledge, this is the first time that an enzymatic activity was detected
in soil using CE-LIF system. 相似文献
57.
Guillermo A. BlancoMaria T. Baumgartner 《Tetrahedron letters》2011,52(52):7061-7063
The sulfenylation of nitroalkanes and hydroxyaryls in DMSO using aryl disulfides as sulfenylating reagents was studied. The corresponding arylthionitroalkanes and arylthiohydroxyaryls were obtained in moderate to good yields in very mild conditions, thus improving the reported procedures for the synthesis of these compounds. 相似文献
58.
59.
Dr. Oscar Bertran Dr. Guillermo Revilla‐López Dr. Jordi Casanovas Dr. Luis J. del Valle Dr. Pau Turon Prof. Dr. Jordi Puiggalí Prof. Dr. Carlos Alemán 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(19):6631-6636
In spite of the clinical importance of hydroxyapatite (HAp), the mechanism that controls its dissolution in acidic environments remains unclear. Knowledge of such a process is highly desirable to provide better understanding of different pathologies, as for example osteoporosis, and of the HAp potential as vehicle for gene delivery to replace damaged DNA. In this work, the mechanism of dissolution in acid conditions of HAp nanoparticles encapsulating double‐stranded DNA has been investigated at the atomistic level using computer simulations. For this purpose, four consecutive (multi‐step) molecular dynamics simulations, involving different temperatures and proton transfer processes, have been carried out. Results are consistent with a polynuclear decalcification mechanism in which proton transfer processes, from the surface to the internal regions of the particle, play a crucial role. In addition, the DNA remains protected by the mineral mold and transferred proton from both temperature and chemicals. These results, which indicate that biomineralization imparts very effective protection to DNA, also have important implications in other biomedical fields, as for example in the design of artificial bones or in the fight against osteoporosis by promoting the fixation of Ca2+ ions. 相似文献
60.
On Clique-Transversals and Clique-Independent Sets 总被引:1,自引:0,他引:1
Guillermo Durán Min Chih Lin Jayme L. Szwarcfiter 《Annals of Operations Research》2002,116(1-4):71-77
A clique-transversal of a graph G is a subset of vertices intersecting all the cliques of G. A clique-independent set is a subset of pairwise disjoint cliques of G. Denote by
C
(G) and
C
(G) the cardinalities of the minimum clique-transversal and maximum clique-independent set of G, respectively. Say that G is clique-perfect when
C
(H)=
C
(H), for every induced subgraph H of G. In this paper, we prove that every graph not containing a 4-wheel nor a 3-fan as induced subgraphs and such that every odd cycle of length greater than 3 has a short chord is clique-perfect. The proof leads to polynomial time algorithms for finding the parameters
C
(G) and
C
(G), for graphs belonging to this class. In addition, we prove that to decide whether or not a given subset of vertices of a graph is a clique-transversal is Co-NP-Complete. The complexity of this problem has been mentioned as unknown in the literature. Finally, we describe a family of highly clique-imperfect graphs, that is, a family of graphs G whose difference
C
(G)–
C
(G) is arbitrarily large. 相似文献