Erna K. Wieduwilt

Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy

Lorraine A. Malaspina, Erna K. Wieduwilt, Justin Bergmann et al. · The Journal of Physical Chemistry Letters · 2019 · 55 citations · Full text

X-ray Crystallography, Crystal Structure, Engineering +23

NCI-ELMO: A New Method To Quickly and Accurately Detect Noncovalent Interactions in Biosystems

David Arias‐Olivares, Erna K. Wieduwilt, Julia Contreras‐García et al. · Journal of Chemical Theory and Computation · 2019 · 28 citations · Full text

Engineering, Noncovalent Interaction, Molecular Biology +20

Post-Hartree-Fock methods for Hirshfeld atom refinement: are they necessary? Investigation of a strongly hydrogen-bonded molecular crystal

Erna K. Wieduwilt, Giovanni Macetti, Lorraine A. Malaspina et al. · Journal of Molecular Structure · 2020 · 28 citations · Full text

Hirshfeld Atom Refinement, Hydrogen-bonded Molecular Crystal, Engineering +11

Climbing Jacob’s Ladder of Structural Refinement: Introduction of a Localized Molecular Orbital-Based Embedding for Accurate X-ray Determinations of Hydrogen Atom Positions

Erna K. Wieduwilt, Giovanni Macetti, Alessandro Genoni · The Journal of Physical Chemistry Letters · 2020 · 27 citations · Full text

A Step toward the Quantification of Noncovalent Interactions in Large Biological Systems: The Independent Gradient Model-Extremely Localized Molecular Orbital Approach

Erna K. Wieduwilt, Jean-Charles Boisson, Giancarlo Terraneo et al. · Journal of Chemical Information and Modeling · 2021 · 27 citations · Full text