<div dir="ltr" style="overflow-wrap: break-word; font-family: sans-serif;" id="yMail_cursorElementTracker_1592480078016">Dear all,<br style="overflow-wrap: break-word;"></div><div dir="ltr" style="overflow-wrap: break-word; font-family: sans-serif;"><br style="overflow-wrap: break-word;"></div><div dir="ltr" style="overflow-wrap: break-word; font-family: sans-serif;" id="yMail_cursorElementTracker_1592480001227">I am interested in using the method for oxidation state constrained DFT described in the paper below:</div><div dir="ltr" style="overflow-wrap: break-word; font-family: sans-serif;"><br style="overflow-wrap: break-word;"></div><div dir="ltr" style="overflow-wrap: break-word; font-family: sans-serif;" id="yMail_cursorElementTracker_1592480054933">"Oxidation-State Constrained Density Functional Theory for the Study of Electron-Transfer Reactions" by Calvin Ku and Patrick H.-L. Sit,</div><div dir="ltr" style="overflow-wrap: break-word; font-family: sans-serif;"><br style="overflow-wrap: break-word;"></div><div dir="ltr" style="overflow-wrap: break-word; font-family: sans-serif;" id="yMail_cursorElementTracker_1592480006245">J. Chem. Theory Comput. 2019, 15, 9, 4781.<br style="overflow-wrap: break-word;"></div><div dir="ltr" style="overflow-wrap: break-word; font-family: sans-serif;"><br style="overflow-wrap: break-word;"></div><div dir="ltr" style="overflow-wrap: break-word; font-family: sans-serif;" id="yMail_cursorElementTracker_1592480020725">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. </div><div dir="ltr" style="overflow-wrap: break-word; font-family: sans-serif;" id="yMail_cursorElementTracker_1592480069543"><br></div><div dir="ltr" style="overflow-wrap: break-word; font-family: sans-serif;" id="yMail_cursorElementTracker_1592480069677">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.</div><div dir="ltr" style="overflow-wrap: break-word; font-family: sans-serif;"><br style="overflow-wrap: break-word;"></div><div dir="ltr" style="overflow-wrap: break-word; font-family: sans-serif;"><br style="overflow-wrap: break-word;"></div><div dir="ltr" style="overflow-wrap: break-word; font-family: sans-serif;">Regards and stay safe,<br style="overflow-wrap: break-word;"></div><div dir="ltr" style="overflow-wrap: break-word; font-family: sans-serif;"><br style="overflow-wrap: break-word;"></div><div dir="ltr" style="overflow-wrap: break-word; font-family: sans-serif;" id="yMail_cursorElementTracker_1592479996220">Gana</div><br><div id="ymail_android_signature"><a id="ymail_android_signature_link" href="https://go.onelink.me/107872968?pid=InProduct&c=Global_Internal_YGrowth_AndroidEmailSig__AndroidUsers&af_wl=ym&af_sub1=Internal&af_sub2=Global_YGrowth&af_sub3=EmailSignature">Sent from Yahoo Mail on Android</a></div>