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<GE|EM>
- Grupo de Estrutura Eletrônica Molecular Molecular Electronic Structure Group |
Research
Current Research Interest:
Our
current research interest is focused on the description of the nature
of chemical interactions and reactivity, including organic, inorganic
and organometallic compounds, specially those with unusual bonding
situations. Different quantum chemical methods such the energy
decomposition analysis of Su and Li, Su-Li EDA, natural bond
orbitals, NBOs, quantum theory of atoms in molecules, QTAIM,
electron localization function, ELF, fragment molecular orbitals,
FMOs, pair interaction energy decomposition analysis, PIEDA.
We have also interest in bioinorganic chemistry, specially in describing interactions between coordination compounds and biological compounds, such DNA, proteins, and biomembranes, by employing molecular dynamics and hybrid methodologies, QM/MM. The description of unusual aromaticity in different classes of compounds is also a current interest.
We have also interest in bioinorganic chemistry, specially in describing interactions between coordination compounds and biological compounds, such DNA, proteins, and biomembranes, by employing molecular dynamics and hybrid methodologies, QM/MM. The description of unusual aromaticity in different classes of compounds is also a current interest.