Publications by authors named "Alejandro Ramirez-Solis"

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Exploring the Dynamic Coordination Sphere of Lanthanide Aqua Ions: Insights from rSCAN-3c Composite-DFT Born-Oppenheimer Molecular Dynamics Studies.
Emiliano Isaías Alanís-Manzano, C I León-Pimentel, Laurent Maron, Alejandro Ramírez-Solís, Humberto Saint-Martin

ACS Omega· December 2024

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Entropic Effects on the Aqueous Microsolvation of Protonated Glycine and Protonated β-Alanine. Hybrid Density Functional Theory Born-Oppenheimer Molecular Dynamics Studies.
Iván Eliezer Romero-Ramírez, Alejandro Ramírez-Solís, Humberto Saint-Martin Posada

J Phys Chem A· March 2023

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Ammonia Solvation vs Aqueous Solvation of Samarium Diiodide. A Theoretical and Experimental Approach to Understanding Bond Activation Upon Coordination to Sm(II).
Alejandro Ramírez-Solís, Nicholas G Boekell, César Iván León-Pimentel, Humberto Saint-Martin, Caroline O Bartulovich

J Org Chem· February 2022

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Theoretical determination of half-wave potentials for phenanthroline-, bipyridine-, acetylacetonate-, and glycinate-containing copper (II) complexes.
Jonathan Román Valdéz-Camacho, Alejandro Ramírez-Solís, Jaime Escalante, Lena Ruiz-Azuara, Minhhuy Hô

J Mol Model· July 2020

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Proton donor effects on the reactivity of SmI. Experimental and theoretical studies on methanol solvation vs. aqueous solvation.
Alejandro Ramírez-Solís, Caroline O Bartulovich, César Iván León-Pimentel, Humberto Saint-Martin, Nicholas G Boekell

Dalton Trans· June 2020

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Solving the CH_{4}^{-} Riddle: The Fundamental Role of Spin to Explain Metastable Anionic Methane.
Alejandro Ramírez-Solís, Jacques Vigué, Guillermo Hinojosa, Humberto Saint-Martin

Phys Rev Lett· February 2020

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Bi- and tridentate stannylphosphines and their coordination to low-valent platinum.
J Jacobo Salazar-Díaz, Miguel A Muñoz-Hernández, Ernesto Rufino-Felipe, Marcos Flores-Alamo, Alejandro Ramírez-Solís

Dalton Trans· November 2019

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Experimental and Theoretical Studies on the Aqueous Solvation and Reactivity of SmCl and Comparison with SmBr and SmI.
Alejandro Ramírez-Solís, Caroline O Bartulovich, César Iván León-Pimentel, Humberto Saint-Martin, William R Anderson

Inorg Chem· October 2019

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Symmetric dissociation of the water molecule with truncation energy error. A benchmark study.
César X Almora-Díaz, Alejandro Ramírez-Solís, Carlos F Bunge

Phys Chem Chem Phys· February 2019

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Experimental and Theoretical Studies on the Implications of Halide-Dependent Aqueous Solvation of Sm(II).
Alejandro Ramírez-Solís, Caroline O Bartulovich, Tesia V Chciuk, Jorge Hernández-Cobos, Humberto Saint-Martin

J Am Chem Soc· December 2018

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Hydration of CHHgOH and CHHgCl compared to HgCl, HgClOH, and Hg(OH): A DFT microsolvation cluster approach.
Jorge I Amaro-Estrada, Jorge Hernández-Cobos, Humberto Saint-Martin, Laurent Maron, Alejandro Ramírez-Solís

J Chem Phys· October 2018

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Aqueous Solvation of SmI: A Born-Oppenheimer Molecular Dynamics Density Functional Theory Cluster Approach.
Alejandro Ramirez-Solis, Jorge Iván Amaro-Estrada, Jorge Hernández-Cobos, Laurent Maron

Inorg Chem· March 2018

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Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule.
Michel Caffarel, Emmanuel Giner, Anthony Scemama, Alejandro Ramírez-Solís

J Chem Theory Comput· December 2014

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Electronic charge density analysis of Li-doped polyacetylene: molecular vs periodic descriptions and nature of Li-to-chain bonding.
Minhhuy Hô, Alejandra M Navarrete-López, Claudio M Zicovich-Wilson, Alejandro Ramírez-Solís

J Phys Chem B· January 2013

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Theoretical study of the solvation of HgCl2, HgClOH, Hg(OH)2 and HgCl3(-): a density functional theory cluster approach.
Ludovic Castro, Aurélien Dommergue, Alexandre Renard, Christophe Ferrari, Alejandro Ramirez-Solis

Phys Chem Chem Phys· October 2011

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Bond breaking and bond making in tetraoxygen: analysis of the O2(X3Sigma(g)-) + O2(X3Sigma(g)-) <==> O4 reaction using the electron pair localization function.
Anthony Scemama, Michel Caffarel, Alejandro Ramírez-Solís

J Phys Chem A· August 2009

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Calculation of electric dipole (hyper)polarizabilities by long-range-correction scheme in density functional theory: a systematic assessment for polydiacetylene and polybutatriene oligomers.
Bernard Kirtman, Sean Bonness, Alejandro Ramirez-Solis, Benoit Champagne, Hironori Matsumoto

J Chem Phys· March 2008

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Multireference quantum Monte Carlo study of the O4 molecule.
Michel Caffarel, Ramón Hernández-Lamoneda, Anthony Scemama, Alejandro Ramírez-Solís

Phys Rev Lett· October 2007

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A new nonsymmetric as (OH)3 species. Comparison with the known C3 species and themochemistry at the HF, DFT(B3LYP), MP2, MP4, and CCSD(T) levels of theory.
Alejandro Ramírez-Solís, Jorge Hernandez-Cobos, Cristina Vargas

J Phys Chem A· June 2006

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Towards accurate all-electron quantum Monte Carlo calculations of transition-metal systems: spectroscopy of the copper atom.
Michel Caffarel, Jean-Pierre Daudey, Jean-Louis Heully, Alejandro Ramírez-Solís

J Chem Phys· September 2005

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Systematic ab initio calculations on the energetics and stability of covalent O4.
Ramon Hernandez-Lamoneda, Alejandro Ramirez-Solis

J Chem Phys· June 2004

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Experimental and theoretical characterization of arsenite in water: insights into the coordination environment of As-O.
Alejandro Ramírez-Solís, Rita Mukopadhyay, Barry P Rosen, Timothy L Stemmler

Inorg Chem· May 2004

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The nature of superacid electrophilic species in HF/SbF(5): a density functional theory study.
Pierre M Esteves, Alejandro Ramírez-Solís, Claudio J A Mota

J Am Chem Soc· March 2002

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