Exploring the Dynamic Coordination Sphere of Lanthanide Aqua Ions: Insights from r2SCAN-3c Composite-DFT Born–Oppenheimer Molecular Dynamics Studies
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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American Chemical Society
2024-12-01
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| Series: | ACS Omega |
| Online Access: | https://doi.org/10.1021/acsomega.4c04947 |
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| author | Emiliano Isaías Alanís-Manzano C. I. León-Pimentel Laurent Maron Alejandro Ramírez-Solís Humberto Saint-Martin |
| author_facet | Emiliano Isaías Alanís-Manzano C. I. León-Pimentel Laurent Maron Alejandro Ramírez-Solís Humberto Saint-Martin |
| author_sort | Emiliano Isaías Alanís-Manzano |
| collection | DOAJ |
| format | Article |
| id | doaj-art-85b431615c8b4851ae1954fad4e08aba |
| institution | OA Journals |
| issn | 2470-1343 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | American Chemical Society |
| record_format | Article |
| series | ACS Omega |
| spelling | doaj-art-85b431615c8b4851ae1954fad4e08aba2025-08-20T02:15:47ZengAmerican Chemical SocietyACS Omega2470-13432024-12-01952509785099110.1021/acsomega.4c04947Exploring the Dynamic Coordination Sphere of Lanthanide Aqua Ions: Insights from r2SCAN-3c Composite-DFT Born–Oppenheimer Molecular Dynamics StudiesEmiliano Isaías Alanís-Manzano0C. I. León-Pimentel1Laurent Maron2Alejandro Ramírez-Solís3Humberto Saint-Martin4Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Cuernavaca, Morelos, MéxicoDepartamento de Matemáticas/Fisicoquímica, Facultad de Química, Universidad Nacional Autónoma de México, Ciudad de Mexico, MéxicoINSA Laboratoire de Physicochimie de Nano-Objets, Université de Toulouse, Toulouse, FranceDepto. de Física, Centro de Investigación en Ciencias-IICBA Universidad Autónoma del Estado de Morelos, Cuernavaca, Morelos, MéxicoInstituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Cuernavaca, Morelos, Méxicohttps://doi.org/10.1021/acsomega.4c04947 |
| spellingShingle | Emiliano Isaías Alanís-Manzano C. I. León-Pimentel Laurent Maron Alejandro Ramírez-Solís Humberto Saint-Martin Exploring the Dynamic Coordination Sphere of Lanthanide Aqua Ions: Insights from r2SCAN-3c Composite-DFT Born–Oppenheimer Molecular Dynamics Studies ACS Omega |
| title | Exploring the Dynamic Coordination Sphere of Lanthanide Aqua Ions: Insights from r2SCAN-3c Composite-DFT Born–Oppenheimer Molecular Dynamics Studies |
| title_full | Exploring the Dynamic Coordination Sphere of Lanthanide Aqua Ions: Insights from r2SCAN-3c Composite-DFT Born–Oppenheimer Molecular Dynamics Studies |
| title_fullStr | Exploring the Dynamic Coordination Sphere of Lanthanide Aqua Ions: Insights from r2SCAN-3c Composite-DFT Born–Oppenheimer Molecular Dynamics Studies |
| title_full_unstemmed | Exploring the Dynamic Coordination Sphere of Lanthanide Aqua Ions: Insights from r2SCAN-3c Composite-DFT Born–Oppenheimer Molecular Dynamics Studies |
| title_short | Exploring the Dynamic Coordination Sphere of Lanthanide Aqua Ions: Insights from r2SCAN-3c Composite-DFT Born–Oppenheimer Molecular Dynamics Studies |
| title_sort | exploring the dynamic coordination sphere of lanthanide aqua ions insights from r2scan 3c composite dft born oppenheimer molecular dynamics studies |
| url | https://doi.org/10.1021/acsomega.4c04947 |
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