13 citations · 25 across the 5 of their papers we have counts for
5 papers
Unveiling the Face-Dependent Ice Growth Kinetics: Insights from Molecular Dynamics on the Basal and Prism Surfaces
Jihong Shi, Maxwell Fulford, Matteo Salvalaglio +1
Ice nucleation and growth are critical in many fields, including atmospheric science, cryobiology, and aviation. However, understanding the detailed mechanisms of ice crystal growt…
The free energy landscape of GABA binding to a pentameric ligand-gated ion channel and its disruption by mutations
Federico Comitani, Vittorio Limongelli, Carla Molteni
Pentameric ligand-gated ion channels (pLGICs) of the Cys-loop superfamily are important neuroreceptors that mediate fast synaptic transmission. They are activated by the binding of…
Simulations of Nanocrystals Under Pressure: Combining Electronic Enthalpy and Linear-Scaling Density-Functional Theory
Niccolò R. C. Corsini, Andrea Greco, Nicholas D. M. Hine +2
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio…
In-plane structure and ordering at liquid sodium surfaces and interfaces from ab initio molecular dynamics
Brent Walker, Nicola Marzari, Carla Molteni
Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sod…
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…