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111.
Yuriko Ikeda Masanori Inagaki Koji Yamada Tomofumi Miyamoto Ryuichi Higuchi Osamu Shibata 《Colloids and surfaces. B, Biointerfaces》2009,72(2):272-283
Surface properties (Langmuir monolayer) of two different cerebrosides which are extracted from the sea cucumber (Bohadschia argus) were investigated. A main difference in chemical structure of cerebroside between BAC-2a and BAC-4 is their head groups (glucose and galactose, respectively). Furthermore, miscibility and interaction between dipalmitoylphosphatidylcholine (DPPC) and cerebrosides (BAC-2a and BAC-4) in the monolayer have been systematically examined. The surface pressure (π)−area (A), the surface potential (ΔV)−A, and the dipole moment (μ)−A isotherms for monolayers of DPPC, cerebrosides, and their binary combinations have been measured using the Wilhelmy method and the ionizing electrode method. BAC-4 forms a stable liquid-expanded (LE) monolayer, whereas BAC-2a has a first-order phase transition from the LE phase to the liquid-condensed (LC) state on 0.15 M NaCl at 298.2 K. The fundamental properties for each cerebroside monolayer were elucidated in terms of the surface dipole moment based on the three-layer model [R.J. Demchak, T. Fort Jr., J. Colloid Interface Sci. 46 (1974) 191–202] for both cerebrosides and the apparent molar quantity change (Δsγ, Δhγ, and Δuγ) for BAC-2a. In addition, their miscibility with DPPC was examined by the variation of the molecular areas and the surface potentials as a function of cerebroside mole fractions, the additivity rule. The miscibility was also confirmed by constructing the two-dimensional phase diagrams. The phase diagrams for the both binary systems were of negative azeotropic type. That is, the two-component DPPC/BAC-2a and DPPC/BAC-4 monolayers are miscible. Furthermore, the Joos equation for the analysis of the collapse pressure of binary monolayers allowed calculation of the interaction parameter and the interaction energy between the DPPC and cerebroside monolayers. The miscibility in the monolayer state was also confirmed by the morphological observation with Brewster angle microscopy (BAM), fluorescence microscopy (FM), and atomic force microscopy (AFM). 相似文献
112.
Guang Tao Yu Wei Chen Feng Long Gu Yuriko Aoki 《Journal of computational chemistry》2010,31(4):863-870
The static (hyper)polarizabilities of the dimer and trimer with diffuse excess electrons, [Li+[calix[4]pyrrole]Li?]n, are firstly investigated by the DFT(B3LYP) method in detail. For the dimer and trimer, a Li atom inside each calix[4]pyrrole unit is ionized to form a diffuse excess electron. The results show that the dimer and trimer containing two and three excess electrons, respectively, have very large first hyperpolarizablities as 2.3 × 104 and 4.0 × 104 au, which are 30 and 40 times larger than that of the corresponding [calix[4]pyrrole]n (n = 2, 3) without Li atom. Also, β values of dimer and trimer are twice and four times as large as that of monomer containing one excess electron. Obviously, not only excess electron but also the number of excess electron plays an important role in increasing the first hyperpolarizability. Moreover, the (hyper)polarizabilities of the [Li+[calix[4]pyrrole]Li?]n polymer are investigated at ab initio level by using the elongation finite‐field (elongation FF) method. All the oligomers of the [Li+[calix[4]pyrrole]Li?]n with many excess electrons exhibit very large first hyperpolarizability and large second hyperpolarizability. The present investigation shows that by introducing several and more excess electrons into the nonlinear optical (NLO) materials will be an important strategy for improving their NLO properties, which will be helpful for design of NLO materials. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010 相似文献
113.
In the preceding part (I) of this paper, we showed that for any torsion pair (i.e., t-structure without the shift-closedness) in a triangulated category, there is an associated abelian category, which we call
the heart. Two extremal cases of torsion pairs are t-structures and cluster tilting subcategories. If the torsion pair comes from a t-structure, then its heart is nothing other than the heart of this t-structure. In this case, as is well known, by composing certain adjoint functors, we obtain a homological functor from the
triangulated category to the heart. If the torsion pair comes from a cluster tilting subcategory, then its heart coincides
with the quotient category of the triangulated category by this subcategory. In this case, the quotient functor becomes homological.
In this paper, we unify these two constructions, to obtain a homological functor from the triangulated category, to the heart
of any torsion pair. 相似文献
114.
Fukuyama Y Nakaoka M Yamamoto T Takahashi H Minami H 《Chemical & pharmaceutical bulletin》2006,54(8):1219-1222
Brine shrimp lethality test (BST)-guided fractionation of a methanol extract of the roots of Melia azedarach resulted in the isolation of two new limonoids, 9alpha-hydroxy-12alpha-acetoxyfraxinellone (1) and 7,14-epoxy-azedarachin B (2), together with the known compounds, 12alpha-hydroxyfraxinellone (4), 9alpha-hydroxyfraxinellone (5), azedarachin B (6), and neoazedarachin B (7). The structures of 1 and 2 were elucidated by analysis of spectroscopic data and comparison of their NMR data with those of the known compounds. Compounds 1, 2 and 4-7 exhibited significant activity in the BST, in particular, azedarachin B (6) showed remarkable BST activity with an LC(50) value of 0.0098 microM. 相似文献
115.
Current state of development of the elongation method originally proposed by Imamura is presented. Recent progress in methodology, including geometry optimization and employment of the fast multiple method, is highlighted. The accuracy and efficiency of the elongation method as compared to exact canonical Hartree-Fock and Kohn-Sham approaches are discussed. Potential applications are illustrated by wide range of calculations for model systems. The elongation calculations are demonstrated to be much more efficient compared to the conventional ones with high accuracy maintained. The elongation CPU time is shown by the model calculations as linear or sub-linear scaling for quasi-one-dimensional systems. Future work of development into post-Hartree-Fock methodologies are pointed out. 相似文献
116.
Toshihiro Kobayashi Yuriko Matsumura Toshihiko Ozawa Hiroyuki Yanai Atsuo Iwasawa Toshiaki Kamachi Kouichi Fujiwara Noriaki Tanaka Masahiro Kohno 《Analytical and bioanalytical chemistry》2014,406(5):1365-1376
To identify blood markers for early stages of chronic kidney disease (CKD), blood samples were collected from rats with adenine-induced CKD over 28 days. Plasma samples were subjected to metabolomic profiling by liquid chromatography-mass spectrometry, followed by multivariate analyses. In addition to already-identified uremic toxins, we found that plasma concentrations of N6-succinyl adenosine, lysophosphatidylethanolamine 20:4, and glycocholic acid were altered, and that these changes during early CKD were more sensitive markers than creatinine concentration, a universal indicator of renal dysfunction. Moreover, the increase in plasma indoxyl sulfate concentration occurred earlier than increases in phenyl sulfate and p-cresol sulfate. These novel metabolites may serve as biomarkers in identifying early stage CKD. 相似文献
117.
Yuuichi Orimoto Kazunari Naka Yuriko Aoki 《International journal of quantum chemistry》2005,104(6):911-918
NBO‐based CI/MP through‐space/bond interaction analysis was developed to analyze specific orbital interactions under consideration of the effects of electron correlation. This treatment was applied to the analysis of stereoelectronic effects in SN2 reactions of allyl bromide in which the effects of electron correlation play an important role (ammonia was used as the nucleophilic reagent). The SN2 activation energy in allyl bromide is lower than that in propyl bromide, because both the σ–π* and π–σ* interactions in allyl bromide contribute equally to the stabilization of the transition state. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 相似文献
118.
Hiroyuki Nakaoka 《代数通讯》2013,41(10):4302-4326
In this article, we investigate the condition for the hearts of twin cotorsion pairs to be equivalent, compatibly with the associated functors. This is related to the vanishing of components of pairs through the associated functors. 相似文献
119.
The elongation finite-field method is applied to calculate (hyper)polarizabilities of polyimides PMDA/DMDB, PMDA/ODA, and PMDA/TFDB. The nonlinear optical (NLO) properties of planar structures of three polyimides are compared to those of their twist structures. It is found that all α and γ values of the planar structures are larger than the corresponding values of the twist structures, which may be attributed to the fact that π-conjugation of twist structures is decreased compared with the planar structures. All β values of planar and twist structures oscillate regularly along with elongating the chain. Moreover, effect of two side-groups –CH3 and –CF3 on the NLO properties of PMDA/DMDB and PMDA/TFDB is investigated. 相似文献
120.
Daiki Tanaka Yuya Tsutsui Dr. Akihito Konishi Koichi Nakaoka Dr. Hideto Nakajima Prof. Dr. Akio Baba Dr. Kouji Chiba Prof. Dr. Makoto Yasuda 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(65):15023-15034
Selective bond formations are one of the most important reactions in organic synthesis. In the Lewis acid mediated electrophile reactions of carbonyls, the selective formation of a carbonyl–acid complex plays a critical role in determining selectivity, which is based on the difference in the coordinative interaction between the carbonyl and Lewis acid center. Although this strategy has attained progress in selective bond formations, the discrimination between similarly sized aromatic and aliphatic carbonyls that have no functional anchors to strongly interact with the metal center still remains a challenging issue. Herein, this work focuses on molecular recognition driven by dispersion interactions within some aromatic moieties. A Lewis acid catalyst with a π-space cavity, which is referred to as a π-pocket, as the recognition site for aromatic carbonyls is designed. Cage-shaped borates 1 B with various π-pockets demonstrated significant chemoselectivity for aromatic aldehydes 3 b – f over that of aliphatic 3 a in competitive hetero-Diels–Alder reactions. The effectiveness of our catalysts was also evidenced by intramolecular recognition of the aromatic carbonyl within a dicarbonyl substrate. Mechanistic and theoretical studies demonstrated that the selective activation of aromatic substrates was driven by the preorganization step with a larger dispersion interaction, rather than the rate-determining step of the C−C bond formation, and this was likely to contribute to the preferred activation of aromatic substrates over that of aliphatic ones. 相似文献