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111.
Luca Sancineto Carmine Ostacolo David Ortega-Alarcon Ana Jimenez-Alesanco Laura Ceballos-Laita Sonia Vega Olga Abian Adrian Velazquez-Campoy Silvia Moretti Agnieszka Dabrowska Pawel Botwina Aleksandra Synowiec Anna Kula-Pacurar Krzysztof Pyrc Nunzio Iraci Claudio Santi 《Molecules (Basel, Switzerland)》2021,26(19)
The COVID-19 pandemic outbreak prompts an urgent need for efficient therapeutics, and repurposing of known drugs has been extensively used in an attempt to get to anti-SARS-CoV-2 agents in the shortest possible time. The glycoside rutin shows manifold pharmacological activities and, despite its use being limited by its poor solubility in water, it is the active principle of many pharmaceutical preparations. We herein report our in silico and experimental investigations of rutin as a SARS-CoV-2 Mpro inhibitor and of its water solubility improvement obtained by mixing it with l-arginine. Tests of the rutin/l-arginine mixture in a cellular model of SARS-CoV-2 infection highlighted that the mixture still suffers from unfavorable pharmacokinetic properties, but nonetheless, the results of this study suggest that rutin might be a good starting point for hit optimization. 相似文献
112.
Hanna Jędrzejewska Michał Wierzbicki Dr. Piotr Cmoch Prof. Kari Rissanen Prof. Agnieszka Szumna 《Angewandte Chemie (International ed. in English)》2014,53(50):13760-13764
Owing to their versatility and biocompatibility, peptide‐based self‐assembled structures constitute valuable targets for complex functional designs. It is now shown that artificial capsules based on β‐barrel binding motifs can be obtained by means of dynamic covalent chemistry (DCC) and self‐assembly. Short peptides (up to tetrapeptides) are reversibly attached to resorcinarene scaffolds. Peptidic capsules are thus selectively formed in either a heterochiral or a homochiral way by simultaneous and spontaneous processes, involving chiral sorting, tautomerization, diastereoselective induction of inherent chirality, and chiral self‐assembly. Self‐assembly is shown to direct the regioselectivity of reversible chemical reactions. It is also responsible for shifting the tautomeric equilibrium for one of the homochiral capsules. Two different tautomers (keto‐enamine hemisphere and enol‐imine hemisphere) are observed in this capsule, allowing the structure to adapt for self‐assembly. 相似文献
113.
Karolina Wieszczycka Kinga Filipowiak Aneta Lewandowska Agnieszka Marcinkowska Marek Nowicki 《Molecules (Basel, Switzerland)》2022,27(5)
Novel efficient complexing resins—poly(vinylbenzyl pyridinium salts) fabricated through poly(vinylbenzyl halogene-co-divinylbenzene) quaternization of N-decyloxy-1-(pyridin-3-yl)ethaneimine and N-decyloxy-1-(pyridin-4-yl)ethaneimine—were tested as adsorbents of Pb(II), Cd(II), Cu(II), Zn(II), and Ni(II) from aqueous solutions. The structure of these materials was established by 13C CP-MAS NMR, X-ray photoelectron spectroscopy, elemental analysis, and Fourier transform infrared spectroscopy, as well as thermogravimetric and differential thermal analyses. The textural properties were determined using scanning electron microscopy and low-temperature N2 sorption. Based on the conducted sorption studies, it was shown that the uptake behavior of the metal ions towards novel resins depended on the type of functionalities, contact time, pH, metal concentrations, and the resin dosage. The Langmuir model was investigated to be the best one for fitting isothermal adsorption equilibrium data, and the corresponding adsorption capacities were predicted to be 296.4, 201.8, 83.8, 38.1, and 39.3 mg/g for Pb(II), Zn(II), Cd(II), Cu(II), and Ni(II), respectively. These results confirmed that owing to the presence of the functional pyridinium groups, the resins demonstrated proficient metal ion removal capacities. Furthermore, VBBr-D4EI could be successfully used for the selective uptake of Pb(II) from wastewater. It was also shown that the novel resins can be regenerated without significant loss of their sorption capacity. 相似文献
114.
Agnieszka Dziewulska-Kułaczkowska 《Journal of Thermal Analysis and Calorimetry》2010,101(3):1019-1026
The complexes Mn(II), Co(II), Ni(II) and Zn(II) with 4-oxo-4H-1-benzopyran-3-carboxaldehyde were synthesized and characterized
by elemental analysis, infrared and UV spectroscopy, X-ray diffraction patterns, magnetic susceptibility, thermal gravimetric
analysis, conductivity and also solubility measurements in water, methanol and DMF solution at 298 K. They are polycrystalline
compounds with various formula and different ratio of metal ion:ligand. Their formula are following: [MnL2(H2O)](NO3)2·2H2O, [CoL2](NO3)2·3H2O, [NiL2](NO3)2·3H2O, [CuL2](NO3)2·H2O and [ZnL3](NO3)2, where L = C10H6O3. The coordination of metal ions is through oxygen atoms present in 4-position of γ-pyrone ring and of aldehyde group of ligand.
Chelates of Mn(II), Co(II), Ni(II) and Cu(II) obey Curie–Weiss law and they are high-spin complexes with the weak ligand fields.
The thermal stability of analyzed complexes was studied in air at 293–1,173 K. On the basis of the thermoanalytical curves,
it appears that thermal stability of anhydrous analysed chelates changed following: Cu (423 K) < Zn (438 K) ~ Co (440 K) < Ni
(468 K). The gaseous products of thermal decomposition of those compounds in air atmosphere are following: CO2, CO, NO2, N2O, hydrocarbons and in case of hydrates also water. The molar conductance data confirm that the all studied complexes are
1:2 electrolytes in DMF solution. 相似文献
115.
116.
Agnieszka Kaamajska 《Mathematical Methods in the Applied Sciences》2006,29(11):1307-1325
The weak limits of sequences {f(uν)}ν∈? where uν's are vector‐valued µ‐measurable functions defined on a compact set Ω and f is (possibly) discontinuous are investigated. As shown by the author (J. Conv. Anal. (to appear)), they are described in terms of integral formulae involving parametrized measures independent of f, similarly as in the classical theorem by Young and its generalization due to DiPerna and Majda. In the present paper we describe the supports of the involved parametrized measures. Copyright © 2006 John Wiley & Sons, Ltd. 相似文献
117.
Katarzyna urawska Marcin Stokowy Patryk Kapica Monika Olesiejuk Agnieszka Kudelko Katarzyna Papaj Magdalena Skonieczna Wiesaw Szeja Krzysztof Walczak Anna Kasprzycka 《Molecules (Basel, Switzerland)》2021,26(23)
The addition of 2-amino-1,3,4-thiadiazole derivatives with parallel iodination of differently protected glycals has been achieved using a double molar excess of molecular iodine under mild conditions. The corresponding thiadiazole derivatives of N-glycosides were obtained in good yields and anomeric selectivity. The usage of iodine as a catalyst makes this method easy, inexpensive, and successfully useable in reactions with sugars. Thiadiazole derivatives were tested in a panel of three tumor cell lines, MCF-7, HCT116, and HeLa. These compounds initiated biological response in investigated tumor models in a different rate. The MCF-7 is resistant to the tested compounds, and the cytometry assay indicated low increase in cell numbers in the sub- G1 phase. The most sensitive are HCT-116 and HeLa cells. The thiadiazole derivatives have a pro-apoptotic effect on HCT-116 cells. In the case of the HeLa cells, an increase in the number of cells in the sub-G1- phase and the induction of apoptosis was observed. 相似文献
118.
Martijn J. Wildervanck Reinhard Hecht Agnieszka Nowak-Krl 《Molecules (Basel, Switzerland)》2022,27(17)
The solvatochromic behavior of two donor-π bridge-acceptor (D-π-A) compounds based on the 2-(3-boryl-2-thienyl)thiazole π-linker and indandione acceptor moiety are investigated. DFT/TD-DFT calculations were performed in combination with steady-state absorption and emission measurements, along with electrochemical studies, to elucidate the effect of two different strongly electron-donating hydrazonyl units on the solvatochromic and fluorescence behavior of these compounds. The Lippert–Mataga equation was used to estimate the change in dipole moments (Δµ) between ground and excited states based on the measured spectroscopic properties in solvents of varying polarity with the data being supported by theoretical studies. The two asymmetrical D-π-A molecules feature strong solvatochromic shifts in fluorescence of up to ~4300 cm−1 and a concomitant change of the emission color from yellow to red. These changes were accompanied by an increase in Stokes shift to reach values as large as ~5700–5800 cm−1. Quantum yields of ca. 0.75 could be observed for the N,N-dimethylhydrazonyl derivative in nonpolar solvents, which gradually decreased along with increasing solvent polarity, as opposed to the consistently reduced values obtained for the N,N-diphenylhydrazonyl derivative of up to ca. 0.20 in nonpolar solvents. These two push–pull molecules are contrasted with a structurally similar acceptor-π bridge-acceptor (A-π-A) compound. 相似文献
119.
Matczak-Jon E Videnova-Adrabińska V Burzyńska A Kafarski P Lis T 《Chemistry (Weinheim an der Bergstrasse, Germany)》2005,11(8):2357-2372
The crystal structures of 3-methylpiperid-1-ylmethane-1,1-diphosphonic (2), 4-methylpiperid-1-ylmethane-1,1-diphosphonic (3), 2-ethylpiperid-1-ylmethane-1,1-diphosphonic (4), and 2-methylpiperid-1-ylmethane-1,1-diphosphonic (5) acids have been determined and are discussed with respect to their molecular organization and crystal-packing preferences. The chair conformation, predominant also in solution, favors equatorial positioning of the bulky substituents of the heterocyclic N and C atoms. The molecular geometry also provides access to intramolecular hydrogen-bond formation between the axial protons located on the nitrogen atoms, as well as the carbon atoms closest to it, and phosphonic/phosphonate oxygen atoms. The molecules preferably arrange in monolayers, observed in all crystals with an exception of 3. The layers are held in place in the third direction through van der Waals interactions. The analysis of two-dimensional hydrogen-bonded networks is concentrated on revealing how the substituent's topology of the molecule affects the solid-state organization in well-defined structures and is aimed at unraveling the consequences and the possible conformational changes by stepwise network disruption upon crystal dissolution in water. The solution NMR studies are focused on revealing the role that the topochemistry of the substituent plays for the stereodynamics in 2-5. It is demonstrated that in contrast to piperid-1-ylmethane-1,1-diphosphonic acid (1), in which the ring inversion/rotation around the C-N bond concerted with the N-H...O hydrogen-bond breaking/formation process leads to a mixture of two interconverting conformers, the concerted N-H...O breaking/rotation/N-H...O formation process in 2 and 3 allows for a predominance of one conformer in solution. However, placement of a substituent at 2-position in the ring hampers the rotation around the C-N bond; this makes 4 and 5 significantly less flexible relative to compounds 1-3. In addition, both compounds 4 and 5 are proved to exist as a mixture of two conformers, the equilibrium of which in acidic solution is shifted towards the conformer found in solid state. In alkaline solutions of 4 and 5, the equilibrium is shifted towards the conformer that is forced by the flipping of the heterocyclic ring. These results correlate well with recently documented differences in the biological potency of this group of compounds. 相似文献
120.
Hieronim Maciejewski Agnieszka Sydor Maciej Kubicki 《Journal of organometallic chemistry》2004,689(19):3075-3081
Reactions of the nickel(0) complexes [Ni(cod)2] (in the presence of PP or [Ni(PPh3)2C2H4] with vinyl-siloxanes, -silanes or -silazanes yield, by displacement of alkene ligand, the new nickel π-complexes [Ni(PPh3)2(η-CH2CHSi(OSiMe3)3)] (2), [{Ni(PPh3)}2{μ-(η-{(CH2CH)2SiMe}2O})] (4), [Ni(PPh3){η4-CH2CHSi(Me)(μ-O)}3] (5), [{Ni(η-CH2CHSiMe2)2O}(η-CH2CHSiMe3)] (7) and the known complexes [Ni(PPh3)2(η-CH2CHSiMe3)] (1), [{Ni(PPh3)}2{μ-(η-(CH2CH)4Si})] (3), [{Ni(PPh3)(η-CH2CHSiMe2)2NH}] (6) obtained by a simple one pot synthesis, more efficiently than in hitherto published reports. The X-ray crystal structure of (1) shows a trigonal planar environment around the nickel atom. 相似文献