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1.
Carlos A. Escobar Oscar Donoso‐Tauda Ramiro Araya‐Maturana Andrs Vega 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(7):o426-o430
The 1,5‐benzodiazepine ring system exhibits a puckered boat‐like conformation for all four title compounds [4‐(2‐hydroxyphenyl)‐2‐phenyl‐2,3‐dihydro‐1H‐1,5‐benzodiazepine, C21H18N2O, (I), 2‐(2,3‐dimethoxyphenyl)‐4‐(2‐hydroxyphenyl)‐2,3‐dihydro‐1H‐1,5‐benzodiazepine, C23H22N2O3, (II), 2‐(3,4‐dimethoxyphenyl)‐4‐(2‐hydroxyphenyl)‐2,3‐dihydro‐1H‐1,5‐benzodiazepine, C23H22N2O3, (III), and 2‐(2,5‐dimethoxyphenyl)‐4‐(2‐hydroxyphenyl)‐2,3‐dihydro‐1H‐1,5‐benzodiazepine, C23H22N2O3, (IV)]. The stereochemical correlation of the two C6 aromatic groups with respect to the benzodiazepine ring system is pseudo‐equatorial–equatorial for compounds (I) (the phenyl group), (II) (the 2,3‐dimethoxyphenyl group) and (III) (the 3,4‐dimethoxyphenyl group), while for (IV) (the 2,5‐dimethoxyphenyl group) the system is pseudo‐axial–equatorial. An intramolecular hydrogen bond between the hydroxyl OH group and a benzodiazepine N atom is present for all four compounds and defines a six‐membered ring, whose geometry is constant across the series. Although the molecular structures are similar, the supramolecular packing is different; compounds (I) and (IV) form chains, while (II) forms dimeric units and (III) displays a layered structure. The packing seems to depend on at least two factors: (i) the nature of the atoms defining the hydrogen bond and (ii) the number of intermolecular interactions of the types O—H...O, N—H...O, N—H...π(arene) or C—H...π(arene). 相似文献
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In this paper, we propose a method to accelerate the crystallisation of nematic liquid crystal mixtures based on crystallisation theory. This method is to hold a nematic liquid crystal sample at a temperature suitable for crystal growth after aging it at a temperature suitable for nucleation. After we specified these temperatures of a nematic liquid crystal mixture using differential scanning calorimetry, we demonstrate that the two-temperature aging method is effective for the crystallisation of other nematic liquid crystal mixtures in which the crystal-liquid crystal transition temperature has so far been undetectable. 相似文献
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Rodolfo Araya Abner H. Poza Frédéric Valentin 《Numerical Methods for Partial Differential Equations》2012,28(3):782-806
This work combines two complementary strategies for solving the steady incompressible Navier–Stokes model with a zeroth‐order term, namely, a stabilized finite element method and a mesh–refinement approach based on an error estimator. First, equal order interpolation spaces are adopted to approximate both the velocity and the pressure while stability is recovered within the stabilization approach. Also designed to handle advection dominated flows under zeroth‐order term influence, the stabilized method incorporates a new parameter with a threefold asymptotic behavior. Mesh adaptivity driven by a new hierarchical error estimator and built on the stabilized method is the second ingredient. The estimator construction process circumvents the saturation assumption by using an enhancing space strategy which is shown to be equivalent to the error. Several numerical tests validate the methodology. © 2011 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2011 相似文献
7.
We present a planar hypohamiltonian graph on 42 vertices and (as a corollary) a planar hypotraceable graph on 162 vertices, improving the bounds of Zamfirescu and Zamfirescu and show some other consequences. We also settle the open problem whether there exists a positive integer N, such that for every integer n≥N there exists a planar hypohamiltonian/hypotraceable graph on n vertices. © 2010 Wiley Periodicals, Inc. J Graph Theory 67: 55‐68, 2011 相似文献
8.
Rational Design and Identification of a Non‐Peptidic Aggregation Inhibitor of Amyloid‐β Based on a Pharmacophore Motif Obtained from cyclo[‐Lys‐Leu‐Val‐Phe‐Phe‐] 下载免费PDF全文
Tadamasa Arai Takushi Araya Dr. Daisuke Sasaki Dr. Atsuhiko Taniguchi Dr. Takeshi Sato Dr. Youhei Sohma Prof. Motomu Kanai 《Angewandte Chemie (International ed. in English)》2014,53(31):8236-8239
Inhibition of pathogenic protein aggregation may be an important and straightforward therapeutic strategy for curing amyloid diseases. Small‐molecule aggregation inhibitors of Alzheimer’s amyloid‐β (Aβ) are extremely scarce, however, and are mainly restricted to dye‐ and polyphenol‐type compounds that lack drug‐likeness. Based on the structure‐activity relationship of cyclic Aβ16–20 (cyclo‐[KLVFF]), we identified unique pharmacophore motifs comprising side‐chains of Leu2, Val3, Phe4, and Phe5 residues without involvement of the backbone amide bonds to inhibit Aβ aggregation. This finding allowed us to design non‐peptidic, small‐molecule aggregation inhibitors that possess potent activity. These molecules are the first successful non‐peptidic, small‐molecule aggregation inhibitors of amyloids based on rational molecular design. 相似文献
9.
31P chemical shift of adsorbed trialkylphosphine oxides for acidity characterization of solid acids catalysts 总被引:1,自引:0,他引:1
Zheng A Huang SJ Chen WH Wu PH Zhang H Lee HK de Ménorval LC Deng F Liu SB 《The journal of physical chemistry. A》2008,112(32):7349-7356
A comprehensive study has been made to predict the adsorption structures and (31)P NMR chemical shifts of various trialkylphosphine oxides (R3PO) probe molecules, viz., trimethylphosphine oxide (TMPO), triethylphosphine oxide (TEPO), tributylphosphine oxide (TBPO), and trioctylphosphine oxide (TOPO), by density functional theory (DFT) calculations based on 8T zeolite cluster models with varied Si-H bond lengths. A linear correlation between the (31)P chemical shifts and proton affinity (PA) was observed for each of the homologous R3PO probe molecules examined. It is found that the differences in (31)P chemical shifts of the R3POH(+) adsorption complexes, when referring to the corresponding chemical shifts in their crystalline phase, may be used not only in identifying Br?nsted acid sites with varied acid strengths but also in correlating the (31)P NMR data obtained from various R3PO probes. Such a chemical shift difference therefore can serve as a quantitative measure during acidity characterization of solid acid catalysts when utilizing (31)P NMR of various adsorbed R3PO, as proposed in our earlier report (Zhao; et al. J. Phys. Chem. B 2002, 106, 4462) and also illustrated herein by using a mesoporous H-MCM-41 aluminosilicate (Si/Al = 25) test adsorbent. It is indicative that, with the exception of (TMPO), variations in the alkyl chain length of the R3PO (R = C(n)H(2n+1); n > or = 2) probe molecules have only negligible effect on the (31)P chemical shifts (within experimental error of ca. 1-2 ppm) either in their crystalline bulk or in their corresponding R3POH(+) adsorption complexes. Consequently, an average offset of 8 +/- 2 ppm was observed for (31)P chemical shifts of adsorbed R3PO with n > or = 2 relative to TMPO (n = 1). Moreover, by taking the value of 86 ppm predicted for TMPO adsorbed on 8T cluster models as a threshold for superacidity (Zheng; et al. J. Phys. Chem. B 2008, 112, 4496), a similar threshold (31)P chemical shift of ca. 92-94 ppm was deduced for TEPO, TBPO, and TOPO. 相似文献
10.
Manuel A. Leiva G. Ma. Consuelo Araya Ana Maria Alvarado Rodrigo J. Seguel 《Accreditation and quality assurance》2012,17(1):53-63
The present work presents a measurement uncertainty evaluation according to Guide to the Expression of Uncertainty in Measurement
(GUM) of the concentration of the cations K+ and Li+ and anions NO3−2 and SO4−2 in fine airborne particulate matter, refers to particles less than 2.5 μm in diameter (PM2.5), as measured by ion chromatography (US-EPA 300 method). The GUM method is not typically used to report uncertainty. In general,
the analytical results only report the measurement’s standard deviation under repetition as an uncertainty; thus, not all
sources of uncertainty are considered. In this work, the major sources of uncertainty regarding the measurements were identified
as contributions to linear least square regression lines, repeatability, precision, and trueness. The expanded uncertainty
was approximately 20% for anions and cations. The largest contribution to uncertainty was found to be repeatability. 相似文献