Open AccessStructure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations
Author(s) -
Tuan Anh Pham,
Tadashi Ogitsu,
Edmond Y. Lau,
Eric Schwegler
Publication year - 2016
Publication title -
journal of chemical physics online/the journal of chemical physics/journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.4964865
Subject(s) - molecular dynamics , aqueous solution , context (archaeology) , solvation , ion , chemical physics , density functional theory , statistical physics , chemistry , water model , liquid water , computational chemistry , range (aeronautics) , field (mathematics) , materials science , thermodynamics , physics , mathematics , paleontology , organic chemistry , biology , pure mathematics , composite material