Publications by authors named "Kevin Mathivon"
Using first principle methodologies, we investigate the subtle competition between σ H-bond and π stacking interaction between CO2 and imidazole either isolated, adsorbed on a gold cluster or adsorbed on a gold surface. These computations are performed using MP2 as well as dispersion corrected density functional theory (DFT) techniques. Our results show that the CO2 interaction goes from π-type stacking into σ-type when CO2 interacts with isolated imidazole and Au clusters or surface.
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- The study focused on the interaction between DABCO and argon clusters, exploring their potential energy surfaces and identifying stable configurations and transition states.
- The research challenges previous findings by confirming that some existing isomer structures are unrealistic and highlighting that DABCO undergoes slight deformations when interacting with fewer argon atoms.
- Findings indicate that the excited electronic states of these clusters are mostly repulsive but show slight stabilization, suggesting complex dynamics in their photophysical and photochemical behaviors.
We investigate the intermolecular 1,4-diazabicyclo [2.2.2] octane (DABCO) interaction potential with He, Ne, Ar, and Kr rare gases (Rg) by means of post Hartree-Fock and the newly implemented explicitly correlated coupled cluster approaches in connection with several basis sets.
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