Das, Shubhajit
Tobel, Bart De
Alonso, Mercedes
Corminboeuf, Clémence http://orcid.org/0000-0001-7993-2879
Funding for this research was provided by:
Swiss National Science Foundation (200020 175496)
Fund for Scientific Research Flander (FWO-12F4416N)
Swiss National Science Foundation (200020 175496)
EPFL Lausanne
Article History
Accepted: 12 July 2021
First Online: 25 August 2021
Declarations
:
: The authors declare no competing financial interests.
: Additional computational details and figures, NCI analysis, and free energy profiles for all catalysts (PDF) Computed electronic energies, free energy corrections, solvent corrections, and total free energies (XLS) Cartesian coordinates of all computed structures in XYZ format (ZIP)