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1.
N. S. Nesterenko F. Thibault-Starzyk V. Montouilliout V. V. Yushchenko C. Fernandez J.-P. Gilson F. Fajula I. I. Ivanova 《Kinetics and Catalysis》2006,47(1):40-48
A new approach to the evaluation of the accessibility of acid sites in microporous/mesoporous materials is developed and tested
using a series of dealuminated mordenites. This approach is based on an IR-spectroscopic study of the consecutive adsorption
of substituted alkylpyridines (pyridine, 2,4,6-trimethylpyridine, and 2,4,6-triethylpyridine) and carbon monoxide. This method
allowed us to determine the strength and number of acid sites with various degrees of accessibility. The adsorption of 2,4,6-triethylpyridine
on various types of materials is studied. The extinction coefficients of alkylpyridines are determined using a McBain balance
placed in a cell for IR-spectroscopic measurements.
Original Russian Text N.S. Nesterenko, F. Thibault-Starzyk, V. Montouilliout, V.V. Yushchenko, C. Fernandez, J.-P. Gilson,
F. Fajula, I.I. Ivanova, 2006, published in Kinetika i Kataliz, 2006, Vol. 47, No. 1, pp. 45–53. 相似文献
2.
The ligand-protein docking algorithm based on the Mining Minima method has been substantially enhanced. First, the basic algorithm is accelerated by: (1) adaptively determining the extent of each energy well to help avoid previously discovered energy minima; (2) biasing the search away from ligand positions at the surface of the receptor to prevent the ligand from staying at the surface when large sampling regions are used; (3) quickly testing multiple different ligand positions and orientations for each ligand conformation; and (4) tuning the source code to increase computational efficiency. These changes markedly shorten the time needed to discover an accurate result, especially when large sampling regions are used. The algorithm now also allows user-selected receptor sidechains to be treated as mobile during the docking procedure. The energies associated with the mobile side chains are computed as if they belonged to the ligand, except that atoms at the boundary between side chains and the rigid backbone are treated specially. This new capability is tested for several well-known ligand/protein systems, and preliminary application to an enzyme whose substrate is unknown--the recently solved hypothetical protein YecO (HI0319) from Haemophilus influenzae--indicates that side-chains relaxations allow candidate substrates of various sizes to be accommodated. 相似文献
3.
Kim MS Seo KS Khang G Lee HB 《Langmuir : the ACS journal of surfaces and colloids》2005,21(9):4066-4070
A gradient polyethylene (PE) surface was created through corona treatment, in which the corona power increased along the 5 cm length of the PE. The gradient surface was treated with polyethyleneimine and then biotin. Fluorescein-conjugated streptavidin (SAV) caged within 5-carboxymethoxy-2-nitrobenzyl (CMNB) adsorbed onto the biotinylated gradient PE surface following molecular recognition principles. Photoirradiation decomposed the CMNB cage and allowed the fluorescein-conjugated SAV to fluoresce, the intensity of which increased gradually along the PE surface. 相似文献
4.
G. P. Kayfus T. E. Boothe J. A. Campbell R. D. Finn A. J. Gilson 《Journal of Radioanalytical and Nuclear Chemistry》1982,68(1-2):269-276
Because of the cost and limited availability of isotopically enriched thallium (>92%203Tl), its use in the203Tl(p, 3n)201Pb nuclear reaction necessitates chemical recovery. An adaptive method has been developed and evaluated. After the separation
of201Pb, the203Tl(I) is oxidized to203Tl(III) by Cl2, Br2 or [Fe(CN)6]−2, precipitated as Tl(OH)3 with NaOH and subsequently converted to Tl2O3 by heating. Due to potential loss during recovery, the solubilities of Tl(OH)3 and Tl2O3 in aqueous solution as a function of pH have been studied using the internal tracer202Tl (T=12.2d), produced during cyclotron irradiation. Effective solubility product constants have been determined to be 5.4·10−48 and 2.5·10−47 for Tl(OH)3 and Tl2O3, respectively. 相似文献
5.
Abstract Deuterium quadrupole echo spectroscopy has been used to probe the orientational behaviour and dynamics of CDCl3 molecules in ethylcellulose/chloroform chiral nematic phases. The 2H spectra of both left-handed and right-handed mesophases, formed by ethylcellulose with degrees of substitution of 2·3 and 3·0 respectively, were examined as functions of temperature and concentration. The observed quadrupolar splittings are relatively large and the magnitudes of the order parameters of the solvent molecules show little correlation with the handedness of the chiral phases. However, the 2H line shapes of these two types of chiral phase exhibit rather different temperature dependences. Spectral simulations show that the observed line shapes and their temperature variations are mainly determined by diffusion of CDCl3 molecules along the pitch axis. The effects of centrifugation on the 2H spectra are also described. 相似文献
6.
Parks Conor D. Gaieb Zied Chiu Michael Yang Huanwang Shao Chenghua Walters W. Patrick Jansen Johanna M. McGaughey Georgia Lewis Richard A. Bembenek Scott D. Ameriks Michael K. Mirzadegan Tara Burley Stephen K. Amaro Rommie E. Gilson Michael K. 《Journal of computer-aided molecular design》2020,34(2):99-119
Journal of Computer-Aided Molecular Design - The Drug Design Data Resource (D3R) aims to identify best practice methods for computer aided drug design through blinded ligand pose prediction and... 相似文献
7.
Dr. Zhengxing Qin Dr. Georgian Melinte Prof. Jean‐Pierre Gilson Prof. Maguy Jaber Prof. Krassimir Bozhilov Dr. Philippe Boullay Dr. Svetlana Mintova Prof. Ovidiu Ersen Dr. Valentin Valtchev 《Angewandte Chemie (International ed. in English)》2016,55(48):15049-15052
Zeolites are widely used in many commercial processes, mostly as catalysts or adsorbents. Understanding their intimate structure at the nanoscale is the key to control their properties and design the best materials for their ever increasing uses. Herein, we report a new and controllable fluoride treatment for the non‐discriminate extraction of zeolite framework cations. This sheds new light on the sub‐structure of commercially relevant zeolite crystals: they are segmented along defect zones exposing numerous nanometer‐sized crystalline domains, separated by low‐angle boundaries, in what were apparent single‐crystals. The concentration, morphology, and distribution of such domains analyzed by electron tomography indicate that this is a common phenomenon in zeolites, independent of their structure and chemical composition. This is a milestone to better understand their growth mechanism and rationally design superior catalysts and adsorbents. 相似文献
8.
We consider the problem of discriminating between states of a specified set with maximum confidence. For a set of linearly independent states unambiguous discrimination is possible if we allow for the possibility of an inconclusive result. For linearly dependent sets an analogous measurement is one which allows us to be as confident as possible that when a given state is identified on the basis of the measurement result, it is indeed the correct state. 相似文献
9.
Mirela M. Barsan Ian S. Butler Jessica Fitzpatrick Denis F. R. Gilson 《Journal of Raman spectroscopy : JRS》2011,42(9):1820-1824
The pressure dependences of the peaks observed in the micro‐Raman spectra of Prussian blue (Fe4[Fe(CN)6]3), potassium ferricyanide (K3[Fe(CN)6]), and sodium nitroprusside (Na2[Fe(CN)5(NO)]·2H2O) have been measured up to 5.0 GPa. The vibrational modes of Prussian blue appearing at 201 and 365 cm−1 show negative dν/dP values and Grüneisen parameters and are assigned to the transverse bending modes of the Fe C N Fe linkage which can contribute to a negative thermal expansion behavior. A phase transition occurring between 2.0 and 2.8 GPa in potassium ferricyanide is shown by changes in the spectral region 150–700 cm−1. In the spectra of the nitroprusside ion, there are strong interactions between the FeN stretching mode and the FeNO bending and the axial CN stretching modes. The pressure dependence of the NO stretching vibration is positive, 5.6 cm−1 GPa−1, in contrast to the negative behavior in the iron(II)‐meso‐tetraphenyl porphyrinate complex. Copyright © 2011 John Wiley & Sons, Ltd. 相似文献
10.
Fernandes MX Kairys V Gilson MK 《Journal of chemical information and computer sciences》2004,44(6):1961-1970
Standard uses of ligand-receptor docking typically focus on the association of candidate ligands with a single targeted receptor, but actual applications increasingly require comparisons across multiple receptors. This study demonstrates that comparative docking to multiple receptors can help to select homology models for virtual compound screening and to discover ligands that bind to one set of receptors but not to another, potentially similar, set. A serial docking algorithm is furthermore described that reduces the computational costs of such calculations by testing compounds against a series of receptor structures and discarding a compound as soon as it fails to satisfy specified bind/no bind criteria for each receptor. The algorithm also realizes substantial efficiencies by taking advantage of the fact that a ligand typically binds in similar conformations to similar receptors. Thus, once detailed docking has been used to fit a ligand into the first of a series of similar receptors, much less extensive calculations can be used for the remaining structures. 相似文献