Atomistic approaches, transport and excited state simulations for new materials
Reparameterization of exchange-correlation functionals based on the Bartlett's ion...
Using quantum information theory tools to measure the quality of active spaces
Theoretical study of the effects of hydrogen bonds and interactions with ions on t...
Simulating electronic transport using QM/MM and adaptive Monte Carlo methods: appl...
Dynamics of excited states and spectroscopic properties of natural and synthetic D...
Elucidation of the bonding mechanism in processes of anion recognition