Nadia Rega

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An integrated theoretical approach based on a discrete-continuum solvent model combined with molecular dynamics and time-dependent density functional theory leads to near-edge x-ray and optical(More)
Herein, we propose a conceptually innovative approach to investigating reaction mechanisms. This study demonstrates the importance of considering explicitly the effects of large amplitude motions,(More)
A recently developed extended Lagrangian model employing localized basis functions and nonperiodic boundary conditions (GLOB/ADMP) was applied to the radicals issuing from the homolytic breaking of(More)