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91.
Estimation of the aqueous solubility of organic molecules by the group contribution approach 总被引:1,自引:0,他引:1
Several group contribution methods to estimate the aqueous solubility of organic molecules are proposed and evaluated for their ability to predict the water solubility of new molecules. The learning set consisted of 1168 organic compounds with experimental data taken from the literature after critical evaluation. The best method, based on a new fragment atom scheme, leads to a squared correlation coefficient of 0.95 and an average absolute calculation error of 0.50 log unit, which is superior to other group contribution methods currently available. One of the advantages of this model is that it has upper and lower limits so that the predicted solubilities cannot be unrealistily high or low. 相似文献
92.
[reaction: see text] A catalyst for enolate formation was designed that incorporates an amine base along with a thiourea to bind to the oxygen atom of the substrate and enolate through hydrogen bonding. A computational model of the transition state was developed in which the thiourea (modeled initially as a urea) and amine were separate molecules. This model and models incorporating one or two methanol molecules in place of the urea showed an out-of-plane hydrogen bond, apparently to the carbonyl pi-bond, in addition to an in-plane hydrogen bond to an unshared electron pair. In contrast, optimized complexes of the ketone and the fully formed enolate showed only in-plane hydrogen bonding. The transition state model with the urea and amine was used to define a database search with the computer program CAVEAT to identify structures suitable for linking the amine and urea/thiourea moieties in the transition state. On the basis of a group of structures identified from this search, a flexible but conformationally biased linker was designed to connect the two catalytic moieties. The molecule having the amine and thiourea moieties connected by this linker was synthesized and was shown to catalyze proton exchange between methanol and deuterated acetone. The catalyst was about 5-fold more efficient than the amine and thiourea as separate molecules and relative to a similar but less conformationally biased catalyst. 相似文献
93.
Annals of the Institute of Statistical Mathematics - The research is about a systematic investigation on the following issues. First, we construct different outcome regression-based estimators for... 相似文献
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Artuso M Gao M Goldberg M He D Horwitz N Moneti GC Mountain R Muheim F Mukhin Y Playfer S Rozen Y Stone S Xing X Zhu G Bartelt J Csorna SE Egyed Z Jain V Gibaut D Kinoshita K Pomianowski P Barish B Chadha M Chan S Cowen DF Eigen G Miller JS O'Grady C Urheim J Weinstein AJ Würthwein F Asner DM Athanas M Bliss DW Brower WS Masek G Paar HP Gronberg J Korte CM Kutschke R Menary S Morrison RJ Nakanishi S Nelson HN Nelson TK Qiao C Richman JD Roberts D Ryd A Tajima H Witherell MS Balest R Cho K 《Physical review letters》1995,75(5):785-789
97.
Battle M Ernst J Kwon Y Roberts S Thorndike EH Wang CH Dominick J Lambrecht M Sanghera S Shelkov V Skwarnicki T Stroynowski R Volobouev I Wei G Zadorozhny P Artuso M Goldberg M He D Horwitz N Kennett R Mountain R Moneti GC Muheim F Mukhin Y Playfer S Rozen Y Stone S Thulasidas M Vasseur G Zhu G Bartelt J Csorna SE Egyed Z Jain V Kinoshita K Edwards KW Ogg M Britton DI Hyatt ER MacFarlane DB Patel PM Akerib DS Barish B Chadha M Chan S Cowen DF Eigen G Miller JS O'Grady C Urheim J Weinstein AJ 《Physical review letters》1994,73(8):1079-1083
98.
Origin and manifestation of the anharmonic potential felt by an ion-cloud in an actual Paul trap 总被引:1,自引:0,他引:1
X. Luo X. Zhu K. Gao J. Li M. Yan L. Shi J. Xu 《Applied physics. B, Lasers and optics》1996,62(4):421-426
The anharmonic potential felt by a single-species ions confined in a rf quadrupole trap which results from a non-ideal trap configuration and the charge distribution of the ion cloud is studied. The rf resonance-absorption spectra are explained by a Duffing oscillator and a representation of the line-shape parameter is derived. For > 0.77, the electric signals will exhibit hysteresis. The relation with the anharmonic potential is discussed. 相似文献
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