Dear all,
I am interested in using the method for oxidation state constrained DFT
described in the paper below:
"Oxidation-State Constrained Density Functional Theory for the Study of
Electron-Transfer Reactions" by Calvin Ku and Patrick H.-L. Sit,
J. Chem. Theory Comput. 2019, 15, 9, 4781.
In this paper, it says that the method has been implemented in quantum
espresso, and if so could somebody please let me know whether it is part of the
latest version and where its documentation could be found.
On the other hand, if this is not the case please let me know what other method
are available for simulating a redox process (ie. electron transfer) between a
surface and a molecule in QE.
Regards and stay safe,
Gana
Sent from Yahoo Mail on Android
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