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61.
Jory Z. Ruscio Nicolas L. Fawzi Teresa Head‐Gordon 《Journal of computational chemistry》2010,31(3):620-627
We have devised a systematic approach to converge a replica exchange molecular dynamics simulation by dividing the full temperature range into a series of higher temperature reservoirs and a finite number of lower temperature subreplicas. A defined highest temperature reservoir of equilibrium conformations is used to help converge a lower but still hot temperature subreplica, which in turn serves as the high‐temperature reservoir for the next set of lower temperature subreplicas. The process is continued until an optimal temperature reservoir is reached to converge the simulation at the target temperature. This gradual convergence of subreplicas allows for better and faster convergence at the temperature of interest and all intermediate temperatures for thermodynamic analysis, as well as optimizing the use of multiple processors. We illustrate the overall effectiveness of our multiple reservoir replica exchange strategy by comparing sampling and computational efficiency with respect to replica exchange, as well as comparing methods when converging the structural ensemble of the disordered Aβ21‐30 peptide simulated with explicit water by comparing calculated Rotating Overhauser Effect Spectroscopy intensities to experimentally measured values. © 2009 Wiley Periodicals, Inc. J Comput Chem 31: 620–627, 2010 相似文献
62.
The development of a reversed phase liquid chromatographic method for the simultaneous determination of seven angiotensin converting enzyme (ACE) inhibitors; five drugs namely benazepril HCl (BZL), enalapril maleate (ENL), fosinopril sodium (FSP), lisinopril (LSP) and ramipril (RMP) and two metabolites captopril disulfide (CPD) and enalaprilat (ENT) together with hydrochlorothiazide (HCT) is described. The method can serve as a substitute for many published papers for the analysis of the targeted compounds with or without hydrochloothiazide in pharmaceutical formulations as well as in spiked human plasma and urine samples. The method utilizes a simple gradient procedure for the separation in a 11 min run time using acetonitrile aqueous ammonia buffer (pH 9) solution and an Extend RP-C18 (25 μm particle size, 4.6 mm × 250 mm, Agilent) HPLC column. The effluent was monitored on a UV detector at 215 nm. The effect of pH, solvent strength and analysis time on the peak shape and quantification were carefully studied in order to optimize the method. Adopting the proposed procedure, the analytes produce well-shaped peaks with good linear relationship over the investigated concentration ranges. The limits of detection (LOD) and limits of quantification (LOQ) from standard drug solutions lie in the range of 17-64 and 56-212 ng mL−1, respectively. Correlation coefficient values (r) higher than 0.997 were obtained for all the studied drugs in spiked human plasma and urine samples. The intra-day and inter-day precision of the method was evaluated with relative standard deviation values being satisfactory for their purposed analysis. The method was validated with respect to specificity, recovery, accuracy, precision and linearity. 相似文献
63.
Issa M. El-Nahhal Shehata M. Zourab Fawzi S. Kodeh Fatma H. Abdelsalam 《Journal of Sol-Gel Science and Technology》2014,71(1):16-23
A sol–gel approach was used to encapsulate bromothymol blue (BTB) C27H28Br2O5S pH indicator into mesoporous silica material, in presence of ethanediyl-1,2-bis(dimethyldodecylammonium chloride) (Gemini 12-2-12) surfactant. An ordered mesoporous inorganic matrix including Gemini 12-2-12 and BTB was obtained. It is found that encapsulated BTB/Gemini 12-2-12 exhibit same behavior for pH change as that of the free BTB, which indicate that only physical interaction between BTB molecules and host mesoporous silica network are obtained. The addition of Gemini 12-2-12 surfactant has increased the porosity of the host silica material and increased its sensing capability. The presence of Gemini 12-2-12 surfactant has shifted pKa values of the system to more acidic in comparison with that of free BTB, BTB entrapped silica and BTB/CTAB entrapped silica. 相似文献
64.
Issa M. El Nahhal Shehata M. Zourab Fawzi S. Kodeh 《Journal of Dispersion Science and Technology》2013,34(9):1367-1370
Bromothymol blue (BTB) pH indicator was encapsulated into polysiloxane network using the sol-gel process. Transparent monolithic disks of entrapped BTB were obtained in the presence of cetyl trimethyl ammonium bromide (CTAB) or dodecyl dimethyl amino oxide (Genaminox LA, GLA) surfactant. Ultraviolet visible spectra showed that the encapsulated BTB retains its structure in terms of its response to pH. The kinetic studies reveal that there was a faster response to pH in the case of GLA surfactant than in the case of CTAB. It is found that the co-entrapment of cationic surfactant CTAB or zwitterionic surfactant GLA with TEOS has shifted the equilibrium of the BTB to the ionized form due to the electrostatic interaction between the surfactant and the BTB anion and therefore the base form becomes more pronounced (e.g., shift from yellow to red) than that of sol-gel matrix without surfactant. 相似文献
65.
Jamil K. J. Salem Hassan Tamous Fawzi Qudeh 《Journal of Dispersion Science and Technology》2013,34(4):563-567
Decomposition of monochloramines derived from amino acids were studied in buffer solution pH=7 in the presence of different concentrations of CTAB micelles. The acceleration of decomposition reaction of monochloramines of amino acids in the presence of CTAB micelles is ascribed to the increased reactivity in the micellar pseudophase as compared with that in aqueous phase as inferred from the obtained values of km and kw. From studying the removal efficiency of monochloramines, it was observed that the removal efficiency increases with increasing surfactant concentration, temperature, and the hydrophobicity of side chain of monochloramines of amino acids. 相似文献
66.
McGrath MJ Siepmann JI Kuo IF Mundy CJ Vandevondele J Hutter J Mohamed F Krack M 《The journal of physical chemistry. A》2006,110(2):640-646
Efficient Monte Carlo algorithms and a mixed-basis set electronic structure program were used to compute from first principles the vapor-liquid coexistence curve of water. A water representation based on the Becke-Lee-Yang-Parr exchange and correlation functionals yields a saturated liquid density of 900 kg/m3 at 323 K and normal boiling and critical temperatures of 350 and 550 K, respectively. An analysis of the structural and electronic properties of the saturated liquid phase shows an increase of the asymmetry of the local hydrogen-bonded structure despite the persistence of a 4-fold coordination and decreases of the molecular dipole moment and of the spread of the lowest unoccupied molecular orbital with increasing temperature. 相似文献
67.
Electrostatic charge generation within gas–solid fluidized bed reactors has been a concern to industry for many years. Over the years, numerous methods for measuring this phenomenon within a fluidization column have been proposed. This paper focuses on the design of a new method that minimizes effects such as extra charging due to particle handling and bed hydrodynamic disruption due to the location of the measurement device. In addition, the new method provides the bulk charge of the bed particles rather than a local measurement. The device is flexible and can be adapted to a range of fluidization columns. The new method developed consisted of a Faraday cup placed within the windbox of a fluidization column. The distributor plate was designed in such a way that it can be automatically opened to drop the charged fluidizing particles into the Faraday cup below. The new measurement technique was validated by conducting fluidization experiments in a system consisting of a 0.10 m in diameter carbon steel column with glass beads as the fluidizing particles. The technique was proven to be suitable for measuring the total net electrostatic charges in gas–solid fluidized beds. 相似文献
68.
69.
Fawzi G. Baddar Farouk H. Al-Hajjar Nizar R. El-Rayyes 《Journal of mass spectrometry : JMS》1979,14(10):517-523
The mass spectra of β-hydroxy-α-thiobenzoylstyrene derivatives and (E, Z)- or (E, E)-β,β-di(α-aroylstyryl)sulphides as well as β,β′di(α-aroylstyryl)disulphides are discussed. The fragmentation patterns support their proposed structure and configuration. 相似文献
70.
The reaction of substituted ethyl 5-aminopyrazole-4-carboxylates with two equivalents of methanesul-fonyl chloride gave the substituted ethyl 5-[bis(methylsufonyl)amino]-1H.-pyrazole-4-carboxylates II . Removal of one of the methanesulfonyl groups, followed by alkylation of the ethyl 5-[(methylsulfonyl)amino]-1H-pyrazole-4-carboxylates III with methyl iodide produced the substituted ethyl 5-[methyl(methylsulfonyl)amino]-1H-pyrazole-4-carboxylates IV . Treatment of IV with sodium hydride gave the 7-substituted 1,7-dihydro-1-methylpyrazolo[3,4-c][1,2]thiazin-4(3H)-one 2,2-dioxides V . 相似文献