Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations

por Chen, Ying, Bylaska, Eric J., Weare, John H.
Publicado 2017

Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations

por Bylaska, Eric J., Song, Duo, Bauman, Nicholas P., Kowalski, Karol, Claudino, Daniel, Humble, Travis S.
Publicado 2021