Davide Donadio

Nuclear Quantum Effects on the Electronic Structure of Water and Ice

III–V Clathrate Semiconductors with Outstanding Hole Mobility: Cs₈In₂₇Sb₁₉ and <i>A</i>₈Ga₂₇Sb₁₉ (<i>A</i> = Cs, Rb)

Promoting transparency and reproducibility in enhanced molecular simulations

Structure and Dynamics of the Quasi-Liquid Layer at the Surface of Ice from Molecular Simulations

Combined Experimental and Theoretical Investigation of Heating Rate on Growth of Iron Oxide Nanoparticles

Experimental and theoretical evidence for bilayer-by-bilayer surface melting of crystalline ice

Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials

From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations

Length-dependent thermal conductivity in suspended single-layer graphene

Interaction of Charged Amino-Acid Side Chains with Ions: An Optimization Strategy for Classical Force Fields