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91.
Dr. Miriam Corredor Dr. Daniel Carbajo Cecilia Domingo Dr. Yolanda Pérez Dr. Jordi Bujons Prof. Dr. Angel Messeguer Dr. Ignacio Alfonso 《Angewandte Chemie (International ed. in English)》2018,57(37):11973-11977
Despite heparin being the most widely used macromolecular drug, the design of small‐molecule ligands to modulate its effects has been hampered by the structural properties of this polyanionic polysaccharide. Now a dynamic covalent selection approach is used to identify a new ligand for heparin, assembled from extremely simple building blocks. The amplified molecule strongly binds to heparin (KD in the low μm range, ITC) by a combination of electrostatic, hydrogen bonding, and CH–π interactions as shown by NMR and molecular modeling. Moreover, this ligand reverts the inhibitory effect of heparin within an enzymatic cascade reaction related to blood coagulation. This study demonstrates the power of dynamic covalent chemistry for the discovery of new modulators of biologically relevant glycosaminoglycans. 相似文献
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Miriam Louise Carnot Jorge Bernardino Nuno Laranjeiro Hugo Gonalo Oliveira 《Entropy (Basel, Switzerland)》2020,22(11)
The dependability of systems and networks has been the target of research for many years now. In the 1970s, what is now known as the top conference on dependability—The IEEE/IFIP International Conference on Dependable Systems and Networks (DSN)—emerged gathering international researchers and sparking the interest of the scientific community. Although it started in niche systems, nowadays dependability is viewed as highly important in most computer systems. The goal of this work is to analyze the research published in the proceedings of well-established dependability conferences (i.e., DSN, International Symposium on Software Reliability Engineering (ISSRE), International Symposium on Reliable Distributed Systems (SRDS), European Dependable Computing Conference (EDCC), Latin-American Symposium on Dependable Computing (LADC), Pacific Rim International Symposium on Dependable Computing (PRDC)), while using Natural Language Processing (NLP) and namely the Latent Dirichlet Allocation (LDA) algorithm to identify active, collapsing, ephemeral, and new lines of research in the dependability field. Results show a strong emphasis on terms, like ‘security’, despite the general focus of the conferences in dependability and new trends that are related with ’machine learning’ and ‘blockchain’. We used the PRDC conference as a use case, which showed similarity with the overall set of conferences, although we also found specific terms, like ‘cyber-physical’, being popular at PRDC and not in the overall dataset. 相似文献
95.
Miriam Willger;Andreas Siegfried Braeuer; 《Journal of Raman spectroscopy : JRS》2024,55(10):1080-1089
Attempting to compute the excess Raman spectra, the authors found that the method of spectral normalization greatly influences not only the intensity but also the shape of the excess spectra. We here present a method for the computation of normalized excess Raman spectra that is regarded as thermodynamically consistent. In the presented method, the normalized excess Raman spectra are computed from molar Raman spectra, which cannot be measured directly. It is therefore described how they can be obtained from intensity-normalized Raman spectra and a regression of mixture Raman spectra. 相似文献
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Koga T Seo YS Zhang Y Shin K Kusano K Nishikawa K Rafailovich MH Sokolov JC Chu B Peiffer D Occhiogrosso R Satija SK 《Physical review letters》2002,89(12):125506
We report an anomalous swelling of polymer thin films in carbon dioxide (CO(2)) which is associated (in both locus and form) with the density fluctuation ridge that forms along the extension of the coexistence curve of gas and liquid in the P-T phase diagram. Neutron reflectivity results showed that CO(2) could be sorbed to a large extent ( approximately 60%) in thin polymer films even when the bulk miscibility of the polymer with CO(2) is very poor. The anomalous swelling is found to scale with the polymer radius of gyration (R(g)) and extends to a distance approximately 10 R(g). 相似文献
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This study investigates the academic and clinical preparation a speech-language pathologist receives in the area of voice. The purpose is to determine how to structure continuing education and specialty training in vocology, defined as the science and practice of voice habilitation. Surveys were sent to the graduate programs in speech-language pathology accredited by the American Speech-Language-Hearing Association (ASHA) in 1994, and again in 1999. Results from the 1994 survey indicated that students received limited information and clinical experience in handling typical voice cases. Although most programs required a voice disorders course, fewer mandated coursework in normal voice production or clinical experience with voice patients. The follow-up survey showed that the educational environment in 1999 is similar to that in 1994. It is evident that the programs are in compliance with the Educational Training Board model developed by ASHA for basic clinical competence, but no structure for specialty training has yet emerged. 相似文献
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Chen B Pernodet N Rafailovich MH Bakhtina A Gross RA 《Langmuir : the ACS journal of surfaces and colloids》2008,24(23):13457-13464
A series of epoxy-activated polymer films composed of poly(glycidyl methacrylate/butyl methacrylate/hydroxyethyl methacrylate) were prepared. Variation in comonomer composition allowed exploration of relationships between surface wettability and Candida antartica lipase B (CALB) binding to surfaces. By changing solvents and polymer concentrations, suitable conditions were developed for preparation by spin-coating of uniform thin films. Film roughness determined by AFM after incubation in PBS buffer for 2 days was less than 1 nm. The occurrence of single CALB molecules and CALB aggregates at surfaces was determined by AFM imaging and measurements of volume. Absolute numbers of protein monomers and multimers at surfaces were used to determine values of CALB specific activity. Increased film wettability, as the water contact angle of films increased from 420 to 550, resulted in a decreased total number of immobilized CALB molecules. With further increases in the water contact angle of films from 55 degrees to 63 degrees, there was an increased tendency of CALB molecules to form aggregates on surfaces. On all flat surfaces, two height populations, differing by more than 30%, were observed from height distribution curves. They are attributed to changes in protein conformation and/or orientation caused by protein-surface and protein-protein interactions. The fraction of molecules in these populations changed as a function of film water contact angle. The enzyme activity of immobilized films was determined by measuring CALB-catalyzed hydrolysis of p-nitrophenyl butyrate. Total enzyme specific activity decreased by decreasing film hydrophobicity. 相似文献
100.
The structure of proline in [proline + K]+ has been investigated in the gas phase using high level DFT and MP2 calculations and infrared photo dissociation spectroscopy with a free electron laser (FELIX). The respective FELIX spectrum of [proline + K]+ matches convincingly the calculated spectra of two structurally closely related and nearly iso-energetic zwitterionic salt bridge (SB) structures. An additional unresolved band at approximately 1725 cm(-1) matching with the characteristic CO stretching mode of charge solvation (CS) structures points toward the presence of a minor population of these conformers of proline in [proline + K]+. However, theory predicts a significant energy gap of 18.9 kJ mol(-1) (B3LYP/6-311++G(2d,2p)) or 15.6 kJ mol(-1) (MP2) between the lowest CS conformer of proline and the clearly favored SB structure. 相似文献