Open AccessDFT-Based Method for More Accurate Adsorption Energies: An Adaptive Sum of Energies from RPBE and vdW Density Functionals
Author(s) -
Alyssa J. R. Hensley,
Kushal Ghale,
Carolin Rieg,
Thanh Truong Dang,
Emily S. Anderst,
Felix Studt,
Charles T. Campbell,
JeanSabin McEwen,
Ye Xu
Publication year - 2017
Publication title -
journal of physical chemistry. c./journal of physical chemistry. c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.401
H-Index - 289
eISSN - 1932-7455
pISSN - 1932-7447
DOI - 10.1021/acs.jpcc.6b10187
Subject(s) - van der waals force , density functional theory , ionic bonding , adsorption , chemistry , london dispersion force , thermodynamics , periodic boundary conditions , dispersion (optics) , computational chemistry , molecule , boundary value problem , physics , quantum mechanics , organic chemistry , ion