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Understanding the nature of bonding interactions in the carbonic acid dimers.
J Mol Model. 2019 Jan 4;25(1):20. doi: 10.1007/s00894-018-3907-1.
J Mol Model. 2019.
PMID: 30610383
A combined experimental and computational study of the molecular interactions between anionic ibuprofen and water.
Zapata-Escobar A, Manrique-Moreno M, Guerra D, Hadad CZ, Restrepo A.
Zapata-Escobar A, et al.
J Chem Phys. 2014 May 14;140(18):184312. doi: 10.1063/1.4874258.
J Chem Phys. 2014.
PMID: 24832275
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Coordination of Mercury(II) in Water Promoted over Hydrolysis in Solvated Clusters [Hg(H2O)1-6](aq)2+: Insights from Relativistic Effects and Free Energy Analysis.
Florez E, Zapata-Escobar AD, Ferraro F, Ibargüen Becerra C, Chamorro Y, Maldonado AF.
Florez E, et al. Among authors: zapata escobar ad.
J Phys Chem A. 2023 Oct 5;127(39):8032-8049. doi: 10.1021/acs.jpca.3c02927. Epub 2023 Sep 6.
J Phys Chem A. 2023.
PMID: 37672217
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Relativistic quantum calculations to understand the contribution of f-type atomic orbitals and chemical bonding of actinides with organic ligands.
Zapata-Escobar AD, Pakhira S, Barroso-Flores J, Aucar GA, Mendoza-Cortes JL.
Zapata-Escobar AD, et al.
Phys Chem Chem Phys. 2023 Feb 15;25(7):5592-5601. doi: 10.1039/d2cp05399c.
Phys Chem Chem Phys. 2023.
PMID: 36727265
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The LRESC-Loc Model to Analyze Magnetic Shieldings with Localized Molecular Orbitals.
Zapata Escobar AD, Maldonado AF, Aucar GA.
Zapata Escobar AD, et al.
J Phys Chem A. 2022 Dec 22;126(50):9519-9534. doi: 10.1021/acs.jpca.2c05604. Epub 2022 Dec 13.
J Phys Chem A. 2022.
PMID: 36512732
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Grid-based algorithm to search critical points, in the electron density, accelerated by graphics processing units.
Hernández-Esparza R, Mejía-Chica SM, Zapata-Escobar AD, Guevara-García A, Martínez-Melchor A, Hernández-Pérez JM, Vargas R, Garza J.
Hernández-Esparza R, et al. Among authors: zapata escobar ad.
J Comput Chem. 2014 Dec 5;35(31):2272-8. doi: 10.1002/jcc.23752.
J Comput Chem. 2014.
PMID: 25345784
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