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91.
Molecular dynamics simulations of hexapeptides TFDWMK and LFPWMR; the highly conserved regions of Hox proteins Hox B1 and Hox B8, respectively, are carried out starting from extended structures to investigate their conformational space in water solution. In addition, we have studied TADWMK and TADAMK, where the aromatic residues Phenylalanine and Tryptophan were successively substituted for Alanine to investigate effects from the presence/absence of aromatic amino acids and interactions between them to folding behavior. The backbone of the hexapeptides in all simulations folds to a similar conformation found in experimental studies in solution. Intramolecular, hydrophobically driven interactions between the aromatic residues and internal hydrogen bonds are found to stabilize the conformations. 相似文献
92.
Willem Jespers Dr. Grégory Verdon Dr. Jhonny Azuaje Dr. Maria Majellaro Dr. Henrik Keränen Prof. Xerardo García-Mera Dr. Miles Congreve Dr. Francesca Deflorian Dr. Chris de Graaf Dr. Andrei Zhukov Dr. Andrew S. Doré Dr. Jonathan S. Mason Prof. Johan Åqvist Dr. Robert M. Cooke Prof. Eddy Sotelo Dr. Hugo Gutiérrez-de-Terán 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(38):16679-16686
We present a robust protocol based on iterations of free energy perturbation (FEP) calculations, chemical synthesis, biophysical mapping and X-ray crystallography to reveal the binding mode of an antagonist series to the A2A adenosine receptor (AR). Eight A2AAR binding site mutations from biophysical mapping experiments were initially analyzed with sidechain FEP simulations, performed on alternate binding modes. The results distinctively supported one binding mode, which was subsequently used to design new chromone derivatives. Their affinities for the A2AAR were experimentally determined and investigated through a cycle of ligand-FEP calculations, validating the binding orientation of the different chemical substituents proposed. Subsequent X-ray crystallography of the A2AAR with a low and a high affinity chromone derivative confirmed the predicted binding orientation. The new molecules and structures here reported were driven by free energy calculations, and provide new insights on antagonist binding to the A2AAR, an emerging target in immuno-oncology. 相似文献
93.
Cationic dioxorhenium and dioxotechnetium complexes of the composition [MO(2)(L(1))(4)](+) (L(1) = 1,3-diisopropyl-4,5-dimethylimidazol-2-ylidene) have been prepared from various starting materials and studied spectroscopically and by X-ray crystallography. The metal-carbon distances range from 2.216(4) to 2.232(4) A indicating mainly sigma-bonding. 相似文献
94.
Lee JJ Fuller RO Sobolev AN Clausen HF Overgaard J Koutsantonis GA Iversen BB Spackman MA 《Chemical communications (Cambridge, England)》2011,47(7):2029-2031
The title compound undergoes two order-disorder transitions between 15 and 299 K, dictated by ordering of the guest molecules in the host cages, and resulting in three related crystal structures. We anticipate behaviour of this kind to be widespread, and speculate that the concept of "the crystal structure" for individual Dianin's clathrates may be elusive. 相似文献
95.
Mikkel Jørgensen Prof. Henrik Grönbeck 《Angewandte Chemie (International ed. in English)》2018,57(18):5086-5089
Heterogeneous catalysts are often designed as metal nanoparticles supported on oxide surfaces. Here, the relation between particle morphology and reaction kinetics is investigated by scaling relation kinetic Monte Carlo simulations using CO oxidation over Pt nanoparticles as a model reaction. We find that different particle morphologies result in vastly different catalytic activities. The activity is strongly affected by kinetic couplings between sites, and a wide site distribution generally enhances the activity. The present study highlights the role of site‐assemblies as a concept that, in addition to isolated active sites, can be used to understand catalytic reactions over nanoparticles. 相似文献
96.
Back Cover: Switch‐On Fluorescence of a Perylene‐Dye‐Functionalized Metal–Organic Framework through Postsynthetic Modification (Chem. Eur. J. 30/2015) 下载免费PDF全文
97.
98.
L. de Arcangelis H. J. Herrmann M. Kolb René Thomas C. Amitrano L. Peliti M. Saber G. Weisbuch Sara A. Solla F. Bagnoli A. Francescato R. Livi S. Ruffo Pablo Tamayo Michel Droz Peter Jörg Plath S. Romano Yves Pomeau Stéphane Zaleski D. Stauffer Luciano R. da Silva Alex Hansen Stéphane Roux Antonio Coniglio B. Derrida Henrik Flyvbjerg Naeem Jan Dietrich Stauffer Peter Grassberger A. Zippelius K. E. Kurten Werner Krauth Jean -Pierre Nadal Marc Mézard Per Bak Chao Tang Itzhak Webman M. L. Martins H. F. V. Resende C. Tsallis A. C. N. Magalhaes 《Journal of statistical physics》1989,55(5-6):1333-1359
99.
Henrik Kragh Srensen 《Historia Mathematica》2005,32(4):558
It may seem odd that Abel, a protagonist of Cauchy's new rigor, spoke of “exceptions” when he criticized Cauchy's theorem on the continuity of sums of continuous functions. However, when interpreted contextually, exceptions appear as both valid and viable entities in the early 19th century. First, Abel's use of the term “exception” and the role of the exception in his binomial paper is documented and analyzed. Second, it is suggested how Abel may have acquainted himself with the exception and his use of it in a process denoted critical revision is discussed. Finally, an interpretation of Abel's exception is given that identifies it as a representative example of a more general transition in the understanding of mathematical objects that took place during the period. With this interpretation, exceptions find their place in a fundamental transition during the early 19th century from a formal approach to analysis toward a more conceptual one. 相似文献