Stephen G. Dale

Delocalization error: The greatest outstanding challenge in density‐functional theory

Kyle R. Bryenton, Adebayo A. Adeleke, Stephen G. Dale et al. · Wiley Interdisciplinary Reviews Computational Molecular Science · 2022 · 174 citations · Full text

Electron Density, Chemical Thermodynamics, Molecular Dynamics +14

Extreme density-driven delocalization error for a model solvated-electron system

Erin R. Johnson, Alberto Otero‐de‐la‐Roza, Stephen G. Dale · The Journal of Chemical Physics · 2013 · 117 citations

Electron Density, Engineering, Physics +15

Density-functional description of electrides

Stephen G. Dale, Alberto Otero‐de‐la‐Roza, Erin R. Johnson · Physical Chemistry Chemical Physics · 2014 · 89 citations · Full text

Engineering, Chemistry, Functional Analysis +16

Theoretical Descriptors of Electrides

Stephen G. Dale, Erin R. Johnson · The Journal of Physical Chemistry A · 2018 · 77 citations

Schubert Calculus, Engineering, Molecular Electrides +16

Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid–Base Co‐Crystals

Luc M. LeBlanc, Stephen G. Dale, Christopher R. Taylor et al. · Angewandte Chemie International Edition · 2018 · 60 citations

Crystal Structure, Engineering, Proton-coupled Electron Transfer +16