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991.
Taís Vanessa Gabbay Alves Eraldo José Madureira Tavares Fauze Ahmad Aouada Charles Alberto Brito Negrão Marcos Enê Chaves Oliveira Anivaldo Pereira Duarte Júnior Carlos Emmerson Ferreira da Costa José Otávio Carréra Silva Júnior Roseane Maria Ribeiro Costa 《Journal of Thermal Analysis and Calorimetry》2011,106(3):717-724
This paper reports the thermal characterization of polyacrylamide-co-methylcellulose hydrogels and the constituent monomers (acrylamide and methylcellulose). Polymeric materials can be used
to produce hydrogels, which can be natural, synthetic, or a mixture. The hydrogels described here were obtained by free radical
polymerization, in the presence of N,N′-methylene-bis-acrylamide as a cross-linker agent. Four acrylamide concentrations were used for the synthesis of hydrogels:
3.6, 7.2, 14.7, and 21.7% (w/v). The materials so obtained were analyzed by TG, DTG, DSC, and FT-IR. The TG curves of acrylamide
and methylcellulose showed three mass loss events. In DSC curves, the acrylamide exhibited one melting peak at 84.5 °C, and
methylcellulose indicated one exothermic event. Nevertheless, acrylamide was considered more stable than methylcellulose.
The TG curves of the hydrogels exhibited three mass loss events, and on the DSC curves, three endothermic events were observed.
It was verified that the different acrylamide proportions influenced the thermic behavior of hydrogels, and that the authors
considered the 7.2% hydrogel a promising drug carrier system. The absorption bands were well defined, confirming the presence
of the functional groups in the samples. 相似文献
992.
Hugo R. Fernandes Dilshat U. Tulyaganov Ashutosh Goel José M. F. Ferreira 《Journal of Thermal Analysis and Calorimetry》2011,103(3):827-834
This article aims to shed some light on the structure and thermo-physical properties of lithium disilicate glasses in the
system Li2O–SiO2–Al2O3–K2O. A glass with nominal composition 23Li2O–77SiO2 (mol%) (labelled as L23S77) and glasses containing Al2O3 and K2O with SiO2/Li2O molar ratios (3.13–4.88) were produced by conventional melt-quenching technique in bulk and frit forms. The glass-ceramics
(GCs) were obtained from nucleation and crystallisation of monolithic bulk glasses as well as via sintering and crystallisation
of glass powder compacts. The structure of glasses as investigated by magic angle spinning-nuclear magnetic resonance (MAS-NMR)
depict the role of Al2O3 as glass network former with four-fold coordination, i.e., Al(IV) species while silicon exists predominantly as a mixture
of Q
3
and Q
4
(Si) structural units. The qualitative as well as quantitative crystalline phase evolution in glasses was followed by differential
thermal analysis (DTA), X-ray diffraction (XRD) adjoined with Rietveld-reference intensity ratio (R.I.R.) method, Fourier
transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM). The possible correlation amongst structural
features of glasses, phase composition and thermo-physical properties of GCs has been discussed. 相似文献
993.
de Oliveira CS Falcão-Silva Vdos S Siqueira JP Harding DP Lira BF Lorenzo JG Barbosa-Filho JM de Athayde-Filho PF 《Molecules (Basel, Switzerland)》2011,16(3):2023-2031
Two salts of the mesoionic compounds 1,4-diphenyl-5-(5-nitro-2-furanyl)-1,3,4-thiadiazolium-2-thiol chloride (MC-1) and 4-phenyl-5-(5-nitro-2-furanyl)-1,3,4-thiadiazolium-2-phenylamine chloride (MC-2) were synthesized utilizing 1,4-diphenyl-thiosemicarbazide and 5-nitro-2-furoyl chloride as starting materials. Their structures were characterized by IR, 1H-NMR, 13C-NMR and elemental analysis. These compounds were analyzed for their influence on the effectiveness of norfloxacin, tetracycline, and erythromycin (standard antibiotics) against resistant strains of Staphylococcus aureus. MC-1 and MC-2, at sub-inhibitory concentrations of 16 μg/mL, favourably modulated the antibiotic activity of tetracycline by 16- and 32-fold, respectively (MIC), and that of erythromycin by 4-fold. 相似文献
994.
Lúcio AS Almeida JR Barbosa-Filho JM Pita JC Branco MV Diniz Mde F Agra Mde F da-Cunha EV da Silva MS Tavares JF 《Molecules (Basel, Switzerland)》2011,16(8):7125-7131
Phytochemical investigation of Anaxagorea dolichocarpa Sprague & Sandwith led to isolation of three azaphenanthrene alkaloids: eupolauramine, sampangine and imbiline 1. Their chemical structures were established on the basis of spectroscopic data from IR, HR-ESI-MS, NMR (including 2D experiments) and comparison with the literature. Sampangine and imbiline 1 are being described in the Anaxagorea genus for the first time. Eupolauramine and sampangine show concentration-dependent antitumoral activity in leukemic cells K562 with IC(50) of 18.97 and 10.95 μg/mL, respectively. 相似文献
995.
We have investigated the hydrogen-bonded complexes formed by hydroxycarbene in trans configuration at MP2 and CCSD computational levels. In addition, these complexes have been used as starting point in the potential tautomerization of hydroxycarbene to produce formaldehyde. The presence of molecules that can be involved in the tautomerization significantly reduces its barrier. The electron density of the different structures obtained has been analyzed with the Atoms in Molecules methodology. 相似文献
996.
Jos�� M. L��pez-de-Luzuriaga Miguel Monge M. Elena Olmos Mar��a Rodr��guez-Castillo Antonio Laguna Fernando Mendizabal 《Theoretical chemistry accounts》2011,129(3-5):593-602
The interaction of bisperhalophenyl aurates [AuR2]? (R?=?C6F5, C6F3Cl2, and C6Cl5) with the closed-shell Ag+, Cu+, and Tl+ ions has been studied theoretically and compared with the experimentally known X-ray diffraction crystal structures. Initially, the aurates have been fully optimized at MP2 level of theory in a D 2h symmetry. The analysis of the basicity of the three aurates [AuR2]? (R?=?C6F5, C6F3Cl2 and C6Cl5) against Ag+ ions in a C 2v symmetry has been calculated in point-by-point bsse-corrected interaction energy analysis at HF and MP2 levels of theory. Taking into account the experimental observation of additional interactions between the heterometals and C ipso atoms at the perhalophenyl rings or halogen atoms at the ortho position of the perhalophenyl rings, dinuclear models of the type [AuR2]?···Ag+ (R?=?C6Cl5, and C6F5); [AuR2]?···Cu+ (R?=?C6F5, and C6Cl5) and [AuR2]?···Tl+ (R?=?C6F5, and C6Cl5) with a C 2v , C 2 , and C s symmetries have been optimized at DFT-B3LYP level. The interaction energies have been computed through bsse-corrected single point HF and MP2 calculations. The energy stabilization provided and the heterometal preference have been analyzed and compared with the experimental results. 相似文献
997.
Jaime-Vasconcelos MÁ Frontana-Uribe BA Morales-Serna JA Salmón M Cárdenas J 《Molecules (Basel, Switzerland)》2011,16(11):9109-9115
From the aerial parts of Salvia occidentalis (Labiatae) a new diterpenoid with a rearranged neo-clerodane skeleton was isolated. This new compound was named salvioccidentalin and its structure was established by spectroscopic means. A probable biogenetic relationship with salvigenolide from S. fulgens and salvileucalin A and spiroleucantholide from Salvia leucantha is proposed. 相似文献
998.
Laura Delgado-Soler Javier Ari?ez-Soriano Jos�� M. Granadino-Rold��n Jaime Rubio-Martinez 《Theoretical chemistry accounts》2011,128(4-6):807-823
The main challenge for the ??hit-to-lead?? stage in the drug discovery process relies on the accuracy of existing docking methods. In fact, accuracy of docking methods depends not only on the scoring function used to rank the poses but also on the ability of the docking method to reproduce the experimental binding mode. At this purpose, the performance of different approximations to properly dock and score compounds with known activity in a narrow range of IC50 values was analyzed. A set of five ATP-competitive CDK6 inhibitors and three receptor conformations for CDK6 were considered for analysis, and three methodologies were used and analyzed in order to include different degrees of receptor flexibility. Thus, a completely rigid receptor is considered when using Glide, while the so-called Induced Fit Docking Protocol accounts for receptor sidechain rearrangements. Finally, force field calculations were also performed in order to consider a completely flexible receptor. 相似文献
999.
Vergara J Barberá J Serrano JL Ros MB Sebastián N de la Fuente R López DO Fernández G Sánchez L Martín N 《Angewandte Chemie (International ed. in English)》2011,50(52):12523-12528
What a core-ker! By the appropriate combination of promesogenic bent-core structures and the C(60) unit, lamellar polar liquid-crystal phases were induced. The supramolecular organization of the functional fullerene-based assemblies, the temperature range of the soft phase, the stabilization of the mesophase-like order at room temperature, and the molecular switching under an electric field can be tuned, depending on the molecular structure. 相似文献
1000.