Hi Marco, I'm not familiar with Kubas bonding model, can you please provide more details and background about what you have in mind?
Best, Anton On Sat, 18 Apr 2020 at 11:51, Marco Di Gennaro (TME) <marco.di.genn...@external.toyota-europe.com> wrote: > > Dear everyone, > > > > I would like to study gas dynamics and absorption within a transition-metal > based crystal. > > Is possible to realize a simplified Kubas bonding model in tight binding > through a simple s-d interaction? > > Could I distinguish physisorption by chemisorption by Kubas adsorption at > this level of theory? > > > > Any comment or suggestion would be highly appreciated. > > Thank you > > > > ----------------------------- > > Marco Di Gennaro > > Toyota Motor Europe > > ----------------------------- > > > > This e-mail may contain confidential information. If you are not an addressee > or otherwise authorised to receive this message, you should not use, copy, > disclose or take any action based on this e-mail. If you have received this > e-mail in error, please inform the sender promptly and delete this message > and any attachments immediately.
