Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab-initio water at near-zero added cost

Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP06077K, PaperDaniel C Elton, Michelle Fritz, Marivi V. Fernandez-Serra It is now established that nuclear quantum motion plays an important role in determining water's hydrogen bonding, structure, and dynamics. Such effects are important to include in density functional theory... The content of this RSS Feed (c) The Royal Society of Chemistry

Source: RSC - Phys. Chem. Chem. Phys. latest articles - December 3, 2018 Category: Chemistry Authors: Daniel C Elton Source Type: research