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Matthew T. Geballe A. Geoffrey Skillman Anthony Nicholls J. Peter Guthrie Peter J. Taylor 《Journal of computer-aided molecular design》2010,24(4):259-279
The interactions between a molecule and the aqueous environment underpin any process that occurs in solution, from simple
chemical reactions to protein–ligand binding to protein aggregation. Fundamental measures of the interaction between molecule
and aqueous phase, such as the transfer energy between gas phase and water or the energetic difference between two tautomers
of a molecule in solution, remain nontrivial to predict accurately using current computational methods. SAMPL2 represents
the third annual blind prediction of transfer energies, and the first time tautomer ratios were included in the challenge.
Over 60 sets of predictions were submitted, and each participant also attempted to estimate the error in their predictions,
a task that proved difficult for most. The results of this blind assessment of the state of the field for transfer energy
and tautomer ratio prediction both indicate where the field is performing well and point out flaws in current methods. 相似文献
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Origin of charge density at LaAlO3 on SrTiO3 heterointerfaces: possibility of intrinsic doping 总被引:1,自引:0,他引:1
Siemons W Koster G Yamamoto H Harrison WA Lucovsky G Geballe TH Blank DH Beasley MR 《Physical review letters》2007,98(19):196802
As discovered by Ohtomo and Hwang, a large sheet charge density with high mobility exists at the interface between SrTiO3 and LaAlO3. Based on transport, spectroscopic, and oxygen-annealing experiments, we conclude that extrinsic defects in the form of oxygen vacancies introduced by the pulsed laser deposition process used by all researchers to date to make these samples is the source of the large carrier densities. Annealing experiments show a limiting carrier density. We also present a model that explains the high mobility based on carrier redistribution due to an increased dielectric constant. 相似文献
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