Research axis
Recent applications encompass:
- Designing multi-function, multi-state, and multi-addressable molecular switches.
- Predicting the second and third-order scattering responses of small molecules including vibrational contributions and high-order electron correlation contributions.
- Studying structural, thermodynamical, and optical aspects of the thermochromism of molecular crystals and co-crystals by using periodic boundary condition calculations and multiscale methods combining ab initio calculations and electrostatic interactions schemes.
- Understanding the catalysis and reaction mechanism of Mukaiyama aldol and 3+2 cycloaddition reactions.
- Predicting the properties and vibrational/spin signatures of radicals and diradicals.
- Studying the interplay between the chemical structures of Lewis acids and bases and the formation of adducts or frustrated pairs.
- Unraveling the structure of fluorescent protein chromophores by simulating their UV/vis absorption and resonance Raman spectra.
- Deducing relationships between the structures and nonlinear optical responses of a broad range of molecular systems, including polyoxometalate derivatives, chromophore-counterion pairs, peptides, and fluorescent proteins.
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Highlighting and understanding the signatures of chirality in molecules and aggregates.
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Studying the linear and nonlinear optical properties of molecular crystals by using multiscale methods combining ab initio calculations and electrostatic interactions schemes.
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Designing organic dyes exhibiting thermally-activated delayed fluorescence, room temperature phosphorescence, and triplet-triplet annihilation.
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Designing organic dyes exhibiting thermally-activated delayed fluorescence, room temperature phosphorescence, and triplet-triplet annihilation.
