Application of Quantum Chemical Topology Force Field FFLUX to Condensed Matter Simulations: Liquid Water

por Symons, Benjamin C. B., Popelier, Paul L. A.
Publicado 2022

DL_FFLUX: A Parallel, Quantum Chemical Topology Force Field

por Symons, Benjamin C. B., Bane, Michael K., Popelier, Paul L. A.
Publicado 2021

Does the Intra‐Atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy?

por Symons, Benjamin C. B., Williamson, Dominic J., Brooks, Campbell M., Wilson, Alex L., Popelier, Paul L. A.
Publicado 2019

A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics

por Hughes, Zak E., Ren, Emmanuel, Thacker, Joseph C. R., Symons, Benjamin C. B., Silva, Arnaldo F., Popelier, Paul L. A.
Publicado 2019