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1.
V. Berbenni G. Flor A. Marini V. Massarotti R. Riccardi 《Journal of Thermal Analysis and Calorimetry》1988,34(2):457-463
The energetics of the dehydration reaction of single crystal (Na, Na 50%-Li, Li) and ceramic Na beta-aluminas have been studied.From the dependence of the dehydration enthalpy values on the water content it has been deduced that lattice water can be bound in two different ways i.e. by ion-dipole interactions with conducting cations and by hydrogen bonds with spinel block oxygens. As expected, the first one gives binding energies depending on the nature of the monovalent cation (H=84.5 and 59.4 kJ/mol H2O for Li and Na beta-alumina respectively). In contrast, the enthalpy change associated with the second one is identical for the three beta-aluminas (H=15.1 kJ/mol H2O). The ceramic Na beta-alumina undergoes a surface reaction too (with CO2) leading to the formation of carbonates and bicarbonates.
Zusammenfassung Die Energetik der Dehydratisierungsreaktion von Einkristallen von Na-, Na (50%)/Li- und Li- sowie von Na--Aluminiumoxid wurde untersucht. Aus der Abhängigkeit der Dehydratisierungsenthalpie vom Wassergehalt ergibt sich, daß Wasser auf zwei verschiedene Weisen gebunden ist, nämlich durch Ion-Dipol-Wechselwirkung mit leitenden Kationen und durch Wasserstoffbrückenbindungen mit Sauerstoffatomen. Wie zu erwarten war werden für die ersteren von der Natur der einwertigen Kationen abhängige Bindungsenergien (H=84.1 kJ/Mol H2O bzw. 59.4 kJ/Mol H2O für Li- bzw. Na--Alumina) erhalten. Die auf die zweite Wechselwirkung zurückzuführenden Enthalpieänderung ist dagegen für die drei-Aluminiumoxide identisch (H=15.1 kJ/Mol H2O). Das keramische Na--Aluminiumoxid zeigt auch eine Oberflächenreaktion mit CO2, die zur Bildung von Carbonaten und Bicarbonaten führt.
(Na, Na 50%-Li, Li)- -- . , - . , Li — Na-- , , 84.5 59.4 / 2. , - 15.1 / 2. Na- , .相似文献
2.
The importance of accurately treating van der Waals interactions between the quantum mechanical (QM) and molecular mechanical (MM) atoms in hybrid QM/MM simulations has been investigated systematically. First, a set of van der Waals (vdW) parameters was optimized for an approximate density functional method, the self-consistent charge-tight binding density functional (SCC-DFTB) approach, based on small hydrogen-bonding clusters. The sensitivity of condensed phase observables to the SCC-DFTB vdW parameters was then quantitatively investigated by SCC-DFTB/MM simulations of several model systems using the optimized set and two sets of extreme vdW parameters selected from the CHARMM22 forcefield. The model systems include a model FAD molecule in solution and a solvated enediolate, and the properties studied include the radial distribution functions of water molecules around the solute (model FAD and enediolate), the reduction potential of the model FAD and the potential of mean force for an intramolecular proton transfer in the enediolate. Although there are noticeable differences between parameter sets for gas-phase clusters and solvent structures around the solute, thermodynamic quantities in the condensed phase (e.g., reduction potential and potential of mean force) were found to be less sensitive to the numerical values of vdW parameters. The differences between SCC-DFTB/MM results with the three vdW parameter sets for SCC-DFTB atoms were explained in terms of the effects of the parameter set on solvation. The current study has made it clear that efforts in improving the reliability of QM/MM methods for energetical properties in the condensed phase should focus on components other than van der Waals interactions between QM and MM atoms. 相似文献
3.
The accuracy of biological simulations depends, in large part, on the treatment of electrostatics. Due to the availability of accurate experimental values, calculation of pKa provides stringent evaluation of computational methods. The generalized solvent boundary potential (GSBP) and Ewald summation electrostatic treatments were recently implemented for combined quantum mechanical and molecular mechanics (QM/MM) simulations by our group. These approaches were tested by calculating pKa shifts due to differences in electronic structure and electrostatic environment; the shifts were determined for a series of small molecules in solution, using various electrostatic treatments, and two residues (His 31, Lys 102) in the M102K T4-lysozyme mutant with large pKa shifts, using the GSBP approach. The calculations utilized a free energy perturbation scheme with the QM/MM potential function involving the self-consistent charge density functional tight binding (SCC-DFTB) and CHARMM as the QM and MM methods, respectively. The study of small molecules demonstrated that inconsistent electrostatic models produced results that were difficult to correct in a robust manner; by contrast, extended electrostatics, GSBP, and Ewald simulations produced consistent results once a bulk solvation contribution was carefully chosen. In addition to the electrostatic treatment, the pKa shifts were also sensitive to the level of the QM method and the scheme of treating QM/MM Coulombic interactions; however, simple perturbative corrections based on SCC-DFTB/CHARMM trajectories and higher level single point energy calculations were found to give satisfactory results. Combining all factors gave a root-mean-square difference of 0.7 pKa units for the relative pKa values of the small molecules compared to experiment. For the residues in the lysozyme, an accurate pKa shift was obtained for His 31 with multiple nanosecond simulations. For Lys 102, however, the pKa shift was estimated to be too large, even after more than 10 nanosecond simulations for each lambda window; the difficulty was due to the significant, but slow, reorganization of the protein and water structure when Lys 102 was protonated. The simulations support that Lys 102 is deprotonated in the X-ray structure and the protein is highly destabilized when this residue is protonated. 相似文献
4.
In the Castelporziano (Rome) protected area the inputs of atmospheric heavy metals on the soil-plant system were evaluated by the analysis of stem-flowing water from Quercus ilex L. The heavy metals detected in the soil under the canopies exhibited higher concentrations near to the tree trunks, highlighting the tree's capacity to concentrate such polluting substances. Microbial biomass, its specific respiration and the biomass calculated as a percentage of total soil organic matter, were utilised as indicators of the state of the soil and consequently also its quality with respect to heavy metal contamination. 相似文献
5.
Dr. Chiara Platella Dr. Ettore Napolitano Dr. Claudia Riccardi Prof. Domenica Musumeci Prof. Daniela Montesarchio 《ChemistryOpen》2022,11(5):e202200090
DNA G-quadruplexes (G4s) are key structures for the development of targeted anticancer therapies. In this context, ligands selectively interacting with G4s can represent valuable anticancer drugs. Aiming at speeding up the identification of G4-targeting synthetic or natural compounds, we developed an affinity chromatography-based assay, named G-quadruplex on Oligo Affinity Support (G4-OAS), by synthesizing G4-forming sequences on commercially available polystyrene OAS. Then, due to unspecific binding of several hydrophobic ligands on nude OAS, we moved to Controlled Pore Glass (CPG). We thus conceived an ad hoc functionalized, universal support on which both the on-support elongation and deprotection of the G4-forming oligonucleotides can be performed, along with the successive affinity chromatography-based assay, renamed as G-quadruplex on Controlled Pore Glass (G4-CPG) assay. Here we describe these assays and their applications to the screening of several libraries of chemically different putative G4 ligands. Finally, ongoing studies and outlook of our G4-CPG assay are reported. 相似文献
6.
G.?PolettiEmail author F.?Orsini A.?Raffaele-Addamo C.?Riccardi E.?Selli 《Pramana》2004,62(4):911-921
Some selective cold plasma processing modify specific surface properties of textile polymeric materials such as their dyeability,
wettability and hydrorepellence. To correlate the sample surface changes with the acquired surface properties allows one to
obtain information on the chemical and physical processing involved in plasma treatment. In this work, atomic force microscopy
(AFM) has been applied to investigate the morphological and topographical surface modifications induced by RF cold plasma
processing of poly(ethyleneterephthalate) (PET) fabrics. Rms surface roughness and surface area of the samples are measured
before and after the treatments. The morphology changes have been analysed as a function of the treatment time and air gas
pressure. Measurements have been performed also using plasmas produced by different gases such as He, Ar, SF6 and CF4. The PET shows different behaviour with different gas plasmas. In the case of air, He and Ar gases the sample surface modifications
seem to be mainly due to etching effects, while the fluorine atoms grafting probably is responsible for surface rearrangement
process using SF6 and CF4 gases. As a consequence different surface properties are produced in the plasma treated samples.
Article presented at the International Conference on the Frontiers of Plasma Physics and Technology, 9–14 December 2002, Bangalore,
India. 相似文献
7.
Calculations of the kinetic energy distributions of electrons ejected from plane metal surfaces by Auger neutralization of slow monoatomic ions are reported. A many body theory is used that includes both the band structure of the target material and the Fermi singular response of metal electrons (to the sudden neutralization of the projectile). Application is made to experiments of electron emission from polycrystalline Al by Ar+-ions, at varying incident energies and angles. Adjustment of the broadening parameters of the distribution of shake-up electrons leads to excellent agreement between the theory and the measurements. 相似文献
8.
Ohne Zusammenfassung 相似文献
9.
The 2D flow about a lentil-shaped body at high incidence in uniform stream is numerically simulated for high Reynolds numbers. The separation points are fixed on the body edges and the vorticity released through a Kutta-like condition is spatially discretized by point vortices. Their Lagrangianinviscid dynamics is described by using both aconformal mapping and aboundary elements method. The present results are in good agreement with previous calculations but still not satisfactory when compared with the experiments.The aim of the present work is to investigate the effect of different Kutta conditions and the effect of different amalgamation procedures in the far wake on global quantities such as theStrouhal number or the total shed circulation. Other remarkable effects induced either by the action of viscosity or by the rising of secondary 3D motion, may not be analyzed by the present simplified model.
Sommario Si studia il flusso attorno ad una lente ad elevata incidenza nelle ipotesi di elevato numero di Reynolds e flusso bidimensionale. I punti di separazione sono fissati sulle estremità della lente e la produzione di vorticità da questi è realizzata con opportune condizioni di Kutta. La dinamica dei vortici è descritta con un modello Lagrangiano non viscoso. I risultati, ottenuti sia con l'uso di una trasformazione conforme che con un metodo agli elementi di contorno, sono in ottimo accordo con i risultati di precedenti simulazioni numeriche, ma non sono ancora soddisfacenti se confrontati con gli esperimenti.Si analizza in termini di grandezze globali del flusso, quali il numero di Strouhal e la circolazione totale rilasciata, l'effetto di due diverse condizioni di Kutta e dell'uso di procedure di compattazione della scia lontana. Si conclude che l'uso di diverse condizioni di Kutta produce risultati pressoché identici mentre l'utilizzo di procedure di compattazione della scia può alterare in modo significativo il numero di Strouhal del flusso. Rimangono da analizzare altre possibili cause del disaccordo con le sperimentazioni quali la diffusione viscosa e la probabile presenza di moti tridimensionali.相似文献
10.
Riccardo?A.?Siliprandi Stefano?Zanini Elisa?Grimoldi Francesco?S.?Fumagalli Ruggero?BarniEmail author Claudia?Riccardi 《Plasma Chemistry and Plasma Processing》2011,31(2):353-372
An atmospheric pressure dielectric barrier plasma discharge has been used to study a thin film deposition process. The DBD
device is enclosed in a vacuum chamber and one of the electrodes is a rotating cylinder. Thus, this device is able to simulate
continuous processing in arbitrary deposition condition of pressure and atmosphere composition. A deposition process of thin
organosilicon films has been studied reproducing a nitrogen atmosphere with small admixtures of hexamethyldisiloxane (HMDSO)
vapours. The plasma discharge has been characterized with optical emission spectroscopy and voltage-current measurements.
Thin films chemical composition and morphology have been characterized with FTIR spectroscopy, atomic force microscopy (AFM)
and contact angle measurements. A strong dependency of deposit character from the HMDSO concentration has been found and then
compared with the same dependency of a typical low pressure plasma enhanced chemical vapour deposition process. 相似文献