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A DFT study of the adsorption of O2 and [Fe(H2O)2(OH)3] on the (001) and (112) surfaces of chalcopyrite.
J Mol Model. 2022 Aug 16;28(9):257. doi: 10.1007/s00894-022-05263-z.
J Mol Model. 2022.
PMID: 35974210
Dynamical and electronic properties of anion-pillared metal-organic frameworks for natural gas separation.
Grigoletto S, Dos Santos AG, de Lima GF, De Abreu HA.
Grigoletto S, et al. Among authors: de lima gf.
Phys Chem Chem Phys. 2023 Oct 18;25(40):27532-27541. doi: 10.1039/d3cp02368k.
Phys Chem Chem Phys. 2023.
PMID: 37801025
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Investigating greenhouse gas adsorption in MOFs SIFSIX-2-Cu, SIFSIX-2-Cu-i, and SIFSIX-3-Cu through computational studies.
Guimarães WG Jr, de Lima GF.
Guimarães WG Jr, et al. Among authors: de lima gf.
J Mol Model. 2020 Jul 1;26(7):188. doi: 10.1007/s00894-020-04437-x.
J Mol Model. 2020.
PMID: 32613455
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Dynamical discrete/continuum linear response shells theory of solvation: convergence test for NH4+ and OH- ions in water solution using DFT and DFTB methods.
de Lima GF, Duarte HA, Pliego JR Jr.
de Lima GF, et al.
J Phys Chem B. 2010 Dec 9;114(48):15941-7. doi: 10.1021/jp110202e. Epub 2010 Nov 15.
J Phys Chem B. 2010.
PMID: 21077689
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