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Publication Listing for the MeSH term abinitio. Found 8 abstracts

Markham GD, Trachtman M, Bock CL, Bock CW. The binding of water to the carboxylate group in R-CO2- (R = H, CH3, NH2, OH, and F): an ab initio molecular orbital study. Journal of Molecular Structure-Theochem. 1998 Dec 18;455(2-3):239-56.
George P, Glusker JP, Bock CW. An ab initio computational molecular orbital study of radical, protonated radical (radical cation), and carbocation species that have been proposed in mechanisms for the transfer process in the enzyme coenzyme B-12-catalyzed dehydration of 1,2- dihydroxyethane. Journal of the American Chemical Society. 1997 Jul 30;119(30):7065-74.
Katz AK, Glusker JP, Beebe SA, Bock CW. Calcium ion coordination: A comparison with that of beryllium, magnesium, and zinc. Journal of the American Chemical Society. 1996 Jun 19;118(24):5752-63.
Markham GD, Bock CW. The interaction of water with sulfonium ions and the effects of hydration on the energetics of methyl group transfer: An ab initio molecular orbital study of the hydration of (CH3)(3) S+ and (CH3)(2) S+CH2CO2. Structural Chemistry. 1996 Aug;7(4):281-300.
Markham GD, Glusker JP, Bock CL, Trachtman M, Bock CW. Hydration energies of divalent beryllium and magnesium ions: An ab initio molecular orbital study. Journal of Physical Chemistry. 1996 Feb 29;100(9):3488-97.
Shimoni L, Glusker JP, Bock CW. Energies and geometries of isographic hydrogen-bonded networks .1. The R(2)(2)(8) graph set. Journal of Physical Chemistry. 1996 Feb 22;100(8):2957-67.
Markham GD, Bock CW. Interaction of the Sulfides Ch3sch3 and Ch3sch2co2- with Water- Molecules - an Ab-Initio Molecular-Orbital Study. Journal of Physical Chemistry. 1995 Jun 22;99(25):10118-29.
George P, Bock CW, Glusker JP. Protonation of Monosubstituted Oxiranes - a Computational Molecular-Orbital Study of Oxonium Ion Versus Carbonium-Ion Formation. Journal of Physical Chemistry. 1992 Apr 30;96(9):3702-8.
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MeSH cloud from publications including the MeSH term abinitio

Last updated on Tuesday, July 07, 2020