63 citations · 78 across the 3 of their papers we have counts for
3 papers
Water Self-Dissociation is Insensitive to Nanoscale Environments
Solana Di Pino, Yamila A. Perez Sirkin, Uriel N. Morzan +3
Nanoconfinement effects on water dissociation and reactivity remain controversial, despite their importance to understand the aqueous chemistry at interfaces, pores, or aerosols. T…
A Quantum-Mechanics Molecular-Mechanics scheme for extended systems
Diego Hunt, Veronica M. Sanchez, Damian A. Scherlis
We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for…
First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent
Veronica M. Sanchez, Mariela Sued, Damian A. Scherlis
Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecul…