Aqueous Solvation of SmI2: A Born–Oppenheimer Molecular Dynamics Density Functional Theory Cluster Approach
Ramı́rez-Solı́s, A, Amaro-Estrada, J. I, Hernández-Cobos, J, Maron, L
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (23.03.2017)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (23.03.2017)
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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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Theoretical study of the aqueous solvation of HgCl2: Monte Carlo simulations using second-order Moller-Plesset-derived flexible polarizable interaction potentials
Hernández-Cobos, J, Ramírez-Solís, A, Maron, L, Ortega-Blake, I
Published in The Journal of chemical physics (07.01.2012)
Published in The Journal of chemical physics (07.01.2012)
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Aqueous Solvation of SmI 2 : A Born-Oppenheimer Molecular Dynamics Density Functional Theory Cluster Approach
Ramı Rez-Solı S, A, Amaro-Estrada, J I, Hernández-Cobos, J, Maron, L
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (23.03.2017)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (23.03.2017)
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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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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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Determination of the free energy of water at room temperature by parallel grand canonical Monte Carlo
Hernández-Cobos, J., Vega, L.F., Mackie, Allan D.
Published in Computer physics communications (01.09.1999)
Published in Computer physics communications (01.09.1999)
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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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Solving the Hydration Structure of the Heaviest Actinide Aqua Ion Known: The Californium(III) Case
Galbis, Elsa, Hernández-Cobos, Jorge, den Auwer, Christophe, Le Naour, Claire, Guillaumont, Dominique, Simoni, Eric, Pappalardo, Rafael R, Sánchez Marcos, Enrique
Published in Angewandte Chemie (International ed.) (17.05.2010)
Published in Angewandte Chemie (International ed.) (17.05.2010)
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Electronic structure of YBa2Cu3O7 ceramics at the MP2 electron correlation level
KAPLAN, I. G, SOULLARD, J, HERNANDEZ-COBOS, J, PANDEY, R
Published in Journal of physics. Condensed matter (01.02.1999)
Published in Journal of physics. Condensed matter (01.02.1999)
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A Theoretical Study of the Hydration of Li+ by Monte Carlo Simulations with Refined Ab Initio Based Model Potentials
San-Román, María Luisa, Carrillo-Tripp, Mauricio, Saint-Martin, Humberto, Hernández-Cobos, Jorge, Ortega-Blake, Iván
Published in Theoretical chemistry accounts (01.03.2006)
Published in Theoretical chemistry accounts (01.03.2006)
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Many-body forces and electron correlation in small metal clusters
Kaplan, IG, Hernández-Cobos, J, Ortega-Blake, I, I, Novaro, O
Published in Physical review. A, Atomic, molecular, and optical physics (01.04.1996)
Published in Physical review. A, Atomic, molecular, and optical physics (01.04.1996)
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Electronic structure of ceramics at the MP2 electron correlation level
Kaplan, I G, Soullard, J, Hernandez-Cobos, J, Pandey, R
Published in Journal of physics. Condensed matter (01.02.1999)
Published in Journal of physics. Condensed matter (01.02.1999)
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