Toward Accurate Adsorption Energetics on Clay Surfaces: new paper published on J. Phys. Chem. C

TOCIn this work, involving several actual and previous members of the ICE group and our QMC collaborators Dario and Sandro, we provide QMC based reference values for the adsorption energy of water and methanol molecules on kaolinite surfaces. Several DFT functionals are then benchmarked.

The paper has just been made open access, enjoy the reading!

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