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51.
Vanézia L. Silva Ruy Carvalho Matheus P. Freitas Cláudio F. Tormena Walclée C. Melo 《Structural chemistry》2007,18(5):605-609
Spectrometric and theoretical tools have been employed in this study in order to elucidate the structures of DTPA (diethylenetriaminepentaacetic
acid) complexed to copper and lead. Mass spectrometry allowed determining the 1:1 stoichiometry of metal:ligand, while infrared
spectroscopy demonstrated that both N and O are sites for complexation. 13C NMR analysis showed the existence of free and complexed carboxyl groups, due to a straight singlet at 180.7 ppm (free carboxylic
13C) and to a broad signal at 179.3 ppm (complexed carboxylic 13C, 2
J
Pb…O=C). A distorted NMR signal were observed for the Cu–DTPA carboxyl group, due to the Cu2+ paramagnetism. Based on the spectrometric evidences for the metal–DTPA structures, DFT optimizations were carried out and
an octahedral-like arrangement for the Cu complex and a “shell-like” arrangement for the Pb complex, both hexa-coordinated,
were then proposed for the structures of the titled compounds.
相似文献
Ruy CarvalhoEmail: |
52.
53.
Carolina Resmini Melo Elidio Angioletto Humberto Gracher Riella Michael Peterson Márcio Roberto Rocha Aline Resmini Melo Luciano Silva Susane Strugale 《Journal of Thermal Analysis and Calorimetry》2012,109(3):1341-1345
Research focused on the transformation and utilization of industrial wastes into products of commercial interest plays an increasingly important role. Residual pulp can become useful in the manufacture of different materials, providing high value to this waste and reducing its environmental impact when disposed of improperly in the environment. The main constituents of this waste are kaolin and calcium carbonate (CaCO3). Starting from kaolin, metakaolin can be produced by calcination of the residue at 630?°C for 2?h in a rotary reactor with air flow, followed by solubilization with hydrochloric acid to remove the CaCO3. The development of technological alternatives aimed at the reuse of certain wastes can result in applications of real economic interest to the chemical industry and ceramics and glass, which is the case in this study. The raw material and metakaolin obtained were analyzed by thermogravimetric analysis and derivative thermogravimetric analysis, X-ray diffraction, and X-ray fluorescence spectroscopy with promising results. This is because metakaolin was obtained free of contamination by other materials. 相似文献
54.
Standing surface waves that interact with a confined, vertical, vorticity field with zero net circulation are studied both analytically and experimentally. The surface waves are generated by vertical vibration, and constant vorticity injection is achieved by a rotating disk flush mounted in the cell. Experimental results are indicative of a local wave-vortex interaction (no dislocation), and a simple theoretical model is able to explain them in quantitative detail. 相似文献
55.
Celso P. de Melo Humberto S. Brandi Alfredo A. S. da Gama 《Theoretical chemistry accounts》1983,63(1):1-8
The Transfer Matrix approach is used to treat the relaxed defect problem in trans-polyacetylene. We use a particular choice of parametrization for the hopping integrals, which is related to the existence of solitons in this material, to discuss its electronic structure. We obtain closed expressions for the density of states and for the wavefunctions associated to the localized state at any site of the chain. 相似文献
56.
R. S. Castro S. Prasad R. M. Gomes I. C. E. S. G Lima A. G. Souza T. A. A Melo S. J. G. Lima 《Journal of Thermal Analysis and Calorimetry》2004,75(2):649-654
Co80Nb14B6, Co80Nb12B8 and Co80Nb10B10 amorphous alloys were obtained through the melt-spinning process. The ribbons structure was investigated by X-ray diffractometry
and the crystallization process and the thermal stability were studied by means of differential thermal analysis and thermomechanical
technique. It was observed that the crystallization temperature depends on the alloy composition and occurs in a temperature
range between 420 and 730°C. The coercive field of all alloys was determined by magnetic susceptibility measurements, the
values of which range from 2.78 to 5.95 A m-1.
This revised version was published online in August 2006 with corrections to the Cover Date. 相似文献
57.
Melo A Puga AT Gentil F Brito N Alves AP Ramos MJ 《Journal of chemical information and computer sciences》2000,40(3):559-566
Molecular dynamics is a well-known technique very much used in the study of biomolecular systems. The trajectory files produced by molecular dynamics simulations are extensive, and the classical lossless algorithms give poor efficiencies in their compression. In this work, a new specific algorithm, named byte structure variable length coding (BS-VLC), is introduced. Trajectory files, obtained by molecular dynamics applied to trypsin and a trypsin:pancreatic trypsin inhibitor complex, were compressed using four classical lossless algorithms (Huffman, adaptive Huffman, LZW, and LZ77) as well as the BS-VLC algorithm. The results obtained show that BS-VLC nearly triplicates the compression efficiency of the best classical lossless algorithm, preserving a near lossless behavior. Compression efficiencies close to 50% can be obtained with a high degree of precision, and the maximum efficiency possible (75%), within this algorithm, can be performed with good precision. 相似文献
58.
van Der Voort M Rella CW van Der Meer LF Akimov AV Dijkhuis JI 《Physical review letters》2000,84(6):1236-1239
We present results of the first vibrational photon-echo, transient-grating, and temperature dependent transient-bleaching experiments on a-Si:H. Using these techniques, and the infrared light of a free electron laser, the vibrational population decay and phase relaxation of the Si-H stretching mode were investigated. Careful analysis of the data indicates that the vibrational energy relaxes directly into Si-H bending modes and Si phonons, with a distribution of rates determined by the amorphous host. Conversely, the pure dephasing appears to be single exponential, and can be modeled by dephasing via two-phonon interactions. 相似文献
59.
Henriques ES Floriano WB Reuter N Melo A Brown D Gomes JA Maigret B Nascimento MA Ramos MJ 《Journal of computer-aided molecular design》2001,15(4):309-322
We present the search for a new model of -factor XIIa, a blood coagulation enzyme, with an unknown experimental 3D-structure. We decided to build not one but three different models using different homologous proteins as well as different techniques and different modellers. Additional studies, including extensive molecular dynamics simulations on the solvated state, allowed us to draw several conclusions concerning homology modelling, in general, and -factor XIIa, in particular. 相似文献
60.
Ana P. X. Mariano Ana L. C. C. Ramos Afonso H. de Oliveira Júnior Yesenia M. García Ana C. C. F. F. de Paula Mauro R. Silva Rodinei Augusti Raquel L. B. de Araújo Júlio O. F. Melo 《Molecules (Basel, Switzerland)》2022,27(3)
Eugenia klotzschiana O. Berg is a native species to the Cerrado biome with significant nutritional value. However, its volatile organic compounds (VOCs) chemical profile is not reported in the scientific literature. VOCs are low molecular weight chemical compounds capable of conferring aroma to fruit, constituting quality markers, and participating in the maintenance and preservation of fruit species. This work studied and determined the best conditions for extraction and analysis of VOCs from the pulp of Eugenia klotzschiana O. Berg fruit and identified and characterized its aroma. Headspace solid-phase microextraction (HS-SPME) was employed using different fiber sorbents: DVB/CAR/PDMS, PDMS/DVB, and PA. Gas chromatography and mass spectrometry (GC-MS) were employed to separate, detect, and identify VOCs. Variables of time and temperature of extraction and sample weight distinctly influenced the extraction of volatiles for each fiber. PDMS/DVB was the most efficient, followed by PA and CAR/PDMS/DVB. Thirty-eight compounds that comprise the aroma were identified among sesquiterpenes (56.4%) and monoterpenes (30.8%), such as α-fenchene, guaiol, globulol, α-muurolene, γ-himachalene, α-pinene, γ-elemene, and patchoulene. 相似文献