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Molecular fragments in density functional theory.
Gazquez JL, Cedillo A, Gómez B, Vela A. Gazquez JL, et al. Among authors: cedillo a. J Phys Chem A. 2006 Apr 6;110(13):4535-7. doi: 10.1021/jp056421q. J Phys Chem A. 2006. PMID: 16571060
The second-order density functional approach to the partitioning of the molecular density of Cedillo, Chattaraj, and Parr (Int. J. Quantum Chem. 2000, 77, 403-407) is used, together with a local assumption for the function that projects the total density into its co …
The second-order density functional approach to the partitioning of the molecular density of Cedillo, Chattaraj, and Parr (Int. J. Qu …
Stability of the different AlOOH phases under pressure.
Cedillo A, Torrent M, Cortona P. Cedillo A, et al. J Phys Condens Matter. 2016 May 11;28(18):185401. doi: 10.1088/0953-8984/28/18/185401. Epub 2016 Apr 13. J Phys Condens Matter. 2016. PMID: 27073175
Electrodonating and electroaccepting powers.
Gázquez JL, Cedillo A, Vela A. Gázquez JL, et al. Among authors: cedillo a. J Phys Chem A. 2007 Mar 15;111(10):1966-70. doi: 10.1021/jp065459f. Epub 2007 Feb 17. J Phys Chem A. 2007. PMID: 17305319
44 results