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The Journal of Chemical Physics|May 15, 2024
Acetonitrile real gas phase behavior from quasi-ideal gas to nanodroplets: A microscopical viewJosé M Martínez, Jorge Hernández-Cobos, Rafael R Pappalardo, et al.
Inorganic Chemistry|April 11, 2018
Extracting the Americyl Hydration from an Americium Cationic Mixture in Solution: A Combined X-ray Absorption Spectroscopy and Molecular Dynamics StudySergio Pérez-Conesa, José M Martínez, Rafael R Pappalardo, et al.
Journal of Chemical Theory and Computation|November 18, 2015
Hydration of Two Cisplatin Aqua-Derivatives Studied by Quantum Mechanics and Molecular Dynamics SimulationsAndrea Melchior, Marilena Tolazzi, José Manuel Martínez, et al.
The Journal of Chemical Physics|October 10, 2024
Toward a realistic theoretical electronic spectra of metal aqua ions in solution: The case of Ce(H2O)n3+ using statistical methods and quantum chemistry calculationsGema Raposo-Hernández, Rafael R Pappalardo, Florent Réal, et al.
The Journal of Physical Chemistry Letters|October 13, 2016
Identifying Coordination Geometries of Metal Aquaions in Water: Application to the Case of Lanthanoid and Actinoid HydratesNoelia Morales, Elsa Galbis, José M Martínez, et al.
Inorganic Chemistry|June 16, 2025
U<sup>4+</sup> Speciation in Acidic Aqueous Solution: Insights from UV-Vis, EXAFS, XANES, and Quantum-Statistical SimulationsGema Raposo-Hernández, Rafael R Pappalardo, Florent Réal, et al.
The Journal of Physical Chemistry. A|January 30, 2018
Effect of Basicity on the Hydrolysis of the Bi(III) Aqua Ion in Solution: An Ab Initio Molecular Dynamics StudyRegla Ayala, José Manuel Martínez, Rafael R Pappalardo, et al.
The Journal of Physical Chemistry. B|April 10, 2008
Po(IV) hydration: a quantum chemical studyRegla Ayala, Jose Manuel Martinez, Rafael R Pappalardo, et al.
The Journal of Chemical Physics|December 18, 2016
A hydrated ion model of [UO<sub>2</sub>]<sup>2+</sup> in water: Structure, dynamics, and spectroscopy from classical molecular dynamicsSergio Pérez-Conesa, Francisco Torrico, José M Martínez, et al.
The Journal of Chemical Physics|March 17, 2019
A general study of actinyl hydration by molecular dynamics simulations using ab initio force fieldsSergio Pérez-Conesa, Francisco Torrico, José M Martínez, et al.
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