Ammonia Solvation of Alkaline Earth Dications: Mg(II), Ca(II), Sr(II), and Ba(II); Hybrid Density Functional Theory Born–Oppenheimer Molecular Dynamics Studies
León-Pimentel, C. I., Saint-Martin, H., Ramírez-Solís, A.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.04.2023)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.04.2023)
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Journal Article
Mg(II) and Ca(II) Microsolvation by Ammonia: Born–Oppenheimer Molecular Dynamics Studies
León-Pimentel, C. I, Saint-Martin, H, Ramírez-Solís, A
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (03.06.2021)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (03.06.2021)
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Journal Article
Aqueous solvation of Mg(ii) and Ca(ii): A Born-Oppenheimer molecular dynamics study of microhydrated gas phase clusters
León-Pimentel, C I, Amaro-Estrada, J I, Hernández-Cobos, J, Saint-Martin, H, Ramírez-Solís, A
Published in The Journal of chemical physics (14.04.2018)
Published in The Journal of chemical physics (14.04.2018)
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Study of the Elusive Hydration of Pb 2+ from the Gas Phase to the Liquid Aqueous Solution: Modeling the Hemidirected Solvation with a Polarizable MCDHO Force-Field
León-Pimentel, C I, Martínez-Jiménez, M, Saint-Martin, H
Published in The journal of physical chemistry. B (31.10.2019)
Published in The journal of physical chemistry. B (31.10.2019)
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Journal Article
Study of the Elusive Hydration of Pb2+ from the Gas Phase to the Liquid Aqueous Solution: Modeling the Hemidirected Solvation with a Polarizable MCDHO Force-Field
León-Pimentel, C. I, Martínez-Jiménez, M, Saint-Martin, H
Published in The journal of physical chemistry. B (31.10.2019)
Published in The journal of physical chemistry. B (31.10.2019)
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Journal Article
On the aqueous solvation of AsO(OH)3vs. As(OH)3. Born–Oppenheimer molecular dynamics density functional theory cluster studies
Ramírez-Solís, A, Amaro-Estrada, J I, León-Pimentel, C I, Hernández-Cobos, J, Garrido-Hoyos, S E, Saint-Martin, H
Published in Physical chemistry chemical physics : PCCP (01.01.2018)
Published in Physical chemistry chemical physics : PCCP (01.01.2018)
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Journal Article
On the aqueous solvation of AsO(OH) 3 vs. As(OH) 3 . Born-Oppenheimer molecular dynamics density functional theory cluster studies
Ramírez-Solís, A, Amaro-Estrada, J I, León-Pimentel, C I, Hernández-Cobos, J, Garrido-Hoyos, S E, Saint-Martin, H
Published in Physical chemistry chemical physics : PCCP (2018)
Published in Physical chemistry chemical physics : PCCP (2018)
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Journal Article
On the aqueous solvation of AsO(OH)3vs. As(OH)3. Born-Oppenheimer molecular dynamics density functional theory cluster studiesElectronic supplementary information (ESI) available: Graphs showing the convergence of the vibrational spectra, images illustrating the frames of reference to define the lower and upper hemispheres used in the analysis of the hydration patterns, graphs with the cumulative numbers of oxygens, ∑NO(r), and hydrogens ∑NH(r), and graphs where the As-O distances are depicted.
Ramírez-Solís, A, Amaro-Estrada, J. I, León-Pimentel, C. I, Hernández-Cobos, J, Garrido-Hoyos, S. E, Saint-Martin, H
Year of Publication 20.06.2018
Year of Publication 20.06.2018
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Journal Article