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31.
Noureldin Saleh Dr. Giorgio Saladino Prof. Dr. Francesco L. Gervasio Elke Haensele Dr. Lee Banting Dr. David C. Whitley Prof. Dr. Jana Sopkova‐de Oliveira Santos Prof. Ronan Bureau Prof. Dr. Timothy Clark 《Angewandte Chemie (International ed. in English)》2016,55(28):8008-8012
Molecular‐dynamics simulations with metadynamics enhanced sampling reveal three distinct binding sites for arginine vasopressin (AVP) within its V2‐receptor (V2R). Two of these, the vestibule and intermediate sites, block (antagonize) the receptor, and the third is the orthosteric activation (agonist) site. The contacts found for the orthosteric site satisfy all the requirements deduced from mutagenesis experiments. Metadynamics simulations for V2R and its V1aR‐analog give an excellent correlation with experimental binding free energies by assuming that the most stable binding site in the simulations corresponds to the experimental binding free energy in each case. The resulting three‐site mechanism separates agonists from antagonists and explains subtype selectivity. 相似文献
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W. J. Dibdin Otto Hehner Aug Houzeau J. W. Mallet Ch. Smart Reuben Haines J. Stapleton A. Percy Smith Philip Holland Ira Remsen Charles W. Marsh Leroy W. Mc. Cay Jorissen A. Athenstädt Brucker Edmund J. Mills J. C. Thresh Whitley Williams Robert Brewer Lee J. Skalweit William Henry Watson C. R. Tichborne C. Schneider H. de Varigny Felix Plateau Rauber Paul Bert J. F. Wolfbauer Albert R. Leeds K. Kraut H. Precht L. Spiegelberg und B. Wittjen 《Fresenius' Journal of Analytical Chemistry》1885,24(1):119-128
Ohne Zusammenfassung 相似文献
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R. J. Whitley T. V. Hromadka 《Numerical Methods for Partial Differential Equations》2001,17(4):332-335
The solution to any 2‐dimensional potential problem, with continuous data given on the boundary of a bounded domain with connected complement, can be approximated by sums Re Σ cn f(αn z + z0), where f is any preassigned non‐polynomial analytic function. © 2001 John Wiley & Sons, Inc. Numer Methods Partial Differential Eq 17:332–335, 2001 相似文献
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D.W. Slocum Troy L. Reece Rebecca D. Sandlin Thomas K. Reinscheld Paul E. Whitley 《Tetrahedron letters》2009,50(14):1593-6462
An ortho-metalation protocol has been developed, which permits the survival of a bromine substituent in p-bromoanisole. Eight derivatives of the generated ortho-lithiated intermediate have been prepared. A neglected metalation concept is being explored here; one which proposes that minimizing the pKa difference between the aryl substrate and the conjugate acid of the metalating agent will lead to a regiospecific and selective metalation process. 相似文献
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We present classical and DFT‐based molecular dynamics (MD) simulations of carbon in the warm dense matter regime (? = 3.7 g/cc, 0.86 eV < T < 8.62 eV [T < 100 eV for classical MD]). Two different classical interatomic potentials are used: 1. LCBOP, designed to simulate condensed (e.g. solid) phases of C, and 2. linearly screened Coulomb (Yukawa) potentials. It is shown that LCBOP over‐predicts minima and maxima in the pair correlation functions of liquid‐C in this regime when compared to the DFT‐MD results. The screened Coulomb model, while under‐correlating at low‐T, seems to produce the correct qualitative features in the static ionic pair distributions at the highest‐T. However, both approaches predict the decay in the ionic contribution of the specific heat as T → ∞ to be much slower than that predicted by a model based on DFT‐MD. These differences in the MD‐derived equations of state in warm dense regimes could have important consequences when using classical inter‐ionic forces such as these in large‐scale MD simulations aimed at studying, for instance, processes of relevance to inertial confinement fusion when C is used as an ablator material. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
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Herbert Oberacher Graeme Whitley Bernd Berger 《Journal of mass spectrometry : JMS》2013,48(4):487-496
Tandem mass spectral libraries are versatile tools for small molecular identification finding application in forensic science, doping control, drug monitoring, food and environmental analysis, as well as metabolomics. Two important libraries are the ‘Wiley Registry of Tandem Mass Spectral Data, MSforID’ (Wiley Registry MSMS) and the collection of MS/MS spectra part of the 2011 edition of the ‘NIST/NIH/EPA Mass Spectral Library’ (NIST 11 MSMS). Herein, the sensitivity and robustness of the Wiley Registry MSMS were evaluated using spectra extracted from the NIST 11 MSMS library. The sample set was found to be heterogeneous in terms of mass spectral resolution, type of CID, as well as applied collision energies. Nevertheless, sensitive compound identification with a true positive identification rate ≥95% was possible using either the MSforID Search program or the NIST MS Search program 2.0g for matching. To rate the performance of the Wiley Registry MSMS, cross‐validation experiments were repeated using subcollections of NIST 11 MSMS as reference library and spectra extracted from the Wiley Registry MSMS as positive controls. Unexpectedly, with both search algorithms tested, correct results were obtained in less than 88% of cases. We examined possible causes for the results of the cross validation study. The large number of precursor ions represented by a single tandem mass spectrum only was identified as the basic cause for the comparably lower sensitivity of the NIST library. Copyright © 2013 John Wiley & Sons, Ltd. 相似文献
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