A5021765371- Advanced Chemical Physics Studies
- Lanthanide and Transition Metal Complexes
- Crystallography and molecular interactions
- Radioactive element chemistry and processing
- Magnetism in coordination complexes
- Nuclear Materials and Properties
- Spectroscopy and Quantum Chemical Studies
- Molecular Spectroscopy and Structure
- Advanced NMR Techniques and Applications
- Inorganic Fluorides and Related Compounds
- Machine Learning in Materials Science
- Mercury impact and mitigation studies
- Lipid Membrane Structure and Behavior
- Hydrogen Storage and Materials
- Advanced Physical and Chemical Molecular Interactions
National University of the Northeast
2020-2023
Centro Científico Tecnológico - Nordeste
2022-2023
Consejo Nacional de Investigaciones Científicas y Técnicas
2023
Universidad de Antioquia
2014-2019
In this work, we report a detailed study of the microsolvation anionic ibuprofen, Ibu−. Stochastic explorations configurational spaces for interactions Ibu− with up to three water molecules at DFT level lead very rich and complex potential energy surfaces. Our results suggest that instead only one preponderant structure, collection isomers similar energies would have significant contributions properties solvated drug. One these is shift on vibrational frequencies asymmetric stretching band...
Understanding the nature of interaction between mercury(II) ions, Hg2+, and water molecules is crucial to describe stability chemical behavior structures formed during solvation, as well conditions that favor Hg2+ coordination or inducing hydrolysis. In our study, we explored exhaustively potential energy surface with up six molecules. We analyzed electronic Gibbs free energies, binding, nuclear magnetic resonance parameters. used zeroth-order regular approximation Hamiltonian, including...
The nuclear waste problem is one of the main interests rare earth and actinide element chemistry. Studies actinide-containing compounds are at frontier applications current theoretical methods due to need consider relativistic effects approximations Dirac equation in them. Here, we employ four-component quantum calculations scalar understand contribution f-type atomic orbitals chemical bonding actinides (Ac) organic ligands. We studied structure an isostructural family made Plutonium (Pu),...
In this article, we delve into the intricate behavior of electronic mechanisms underlying NMR magnetic shieldings σ in molecules containing heavy atoms, such as cadmium, platinum, and mercury. Specifically, explore PtXn−2 (X = F, Cl, Br, I; n 4, 6) XCl2Te2Y2H6 Cd, Hg; Y N, P) molecular systems. It is known that leading responsible for relativistic effects on are well characterized by linear response with elimination small components model (LRESC). study, present results obtained from...
The leading electronic mechanisms of relativistic effects in the NMR magnetic shieldings heavy-atom (HA) containing molecules are well described by linear response with elimination small components model (LRESC). We show here first results from a new version LRESC written terms localized molecular orbitals (LMOs) which is coined as LRESC-Loc. Those LMOs resemble "chemist's orbitals", representing lone-pairs, atomic cores, and bonds. whole set expressed non-ligand-dependent ligand-dependent...
In this article, we delve into the intricate behavior of electronic mechanisms underlying
 NMR magnetic shieldings, σ, in molecules containing heavy atoms such as cadmium, platinum,
 and mercury. Specifically, explore PtXn^{−2} (X = F, Cl, Br, I; n 4, 6) XCl2 Te2 Y2 H6 Cd,
 Hg; Y N, P) molecular systems. It is known that leading responsible
 for relativistic effects on σ are well characterized by linear response with elimination of
 small components model (LRESC)....
The nuclear waste problem is one of the main interests rare earth and actinide elements chemistry. Studies Actinide-containing compounds are at frontier applications current theoretical methods due to need consider relativistic effects approximations Dirac equation in them. Here, we employ four-component quantum calculations scalar understand contribution f-type atomic orbitals chemical bonding actinides (Ac) organic ligands. We studied structure an isostructural family made Plutonium (Pu),...