loading page

Review for: Turning chemistry into information for heterogeneus catalysis
  • Geoffrey Hutchison
Geoffrey Hutchison
University of Pittsburgh
Author Profile


The work by García, Alvarez, and López outlines their efforts to automate computational chemistry tasks, particularly adsorption of molecules on surfaces and locating transition states relevant for catalysis. In particular, their workflow automates DFT calculations with VASP relevant to relaxing bound molecules to a slab and location of transition states.
Overall the manuscript describes useful work needed for automation of these tasks relevant for heterogeneous catalysis, but lacks specific details and/or code and should compare this work with other similar efforts.
I would currently recommend Revise before accepting the manuscript.
[ You can associate my name if you wish ]