The Infona portal uses cookies, i.e. strings of text saved by a browser on the user's device. The portal can access those files and use them to remember the user's data, such as their chosen settings (screen view, interface language, etc.), or their login data. By using the Infona portal the user accepts automatic saving and using this information for portal operation purposes. More information on the subject can be found in the Privacy Policy and Terms of Service. By closing this window the user confirms that they have read the information on cookie usage, and they accept the privacy policy and the way cookies are used by the portal. You can change the cookie settings in your browser.
A QM/MM potential energy surface model is developed for the reaction of O(3P) with a self-assembled monolayer (SAM) of alkyl thiolate chains on Au{111}. The QM part of the model consists of O(3P) and CH3–(CH2)n– surface moieties of a group of the SAM's central alkyl thiolate chains. A model for this QM part is developed by refitting the PM3 semiempirical electronic structure theory to specific reaction...