52 citations · 53 across the 5 of their papers we have counts for
5 papers
Layering at liquid metal surfaces and interfaces: Friedel oscillations and confinement effects
Brent G. Walker, Nicola Marzari, Carla Molteni
The structures of the liquid surface and the liquid-solid interface of sodium have been characterized with extensive first-principles molecular dynamics simulations. Friedel oscill…
Electronic-enthalpy functional for finite systems under pressure
Matteo Cococcioni, Francesco Mauri, Gerbrand Ceder +1
We introduce the notion of electronic enthalpy for first-principles structural and dynamical calculations of finite systems under pressure. An external pressure field is allowed to…
Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics
P. H-L. Sit, Nicola Marzari
The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, w…
pi-stacking in thiophene oligomers as the driving force for electroactive materials and devices
Damian Scherlis, Nicola Marzari
The pi-stacking between aromatic oligomers has been extensively studied for many years, although the notion of exploiting this phenomenon as the driving force for molecular actuati…
Pi-stacking in charged thiophene oligomers
Damian A. Scherlis, Nicola Marzari
The pi-stacking of oxidized thiophene oligomers is investigated using ab-initio quantum chemistry methods. Dimers of singly-charged oligothiophenes are found to be unstable in the…