Hello!
I have some drug molecules that are adsorbed on a metal oxide surface. I would like to decompose the binding energies into contributing factors like dispersion energies, electron repulsion energies, energy from charge transfer etc. I know that it can be done using other quantum chemical calculations like in gaussian but how can I do it using QE?
Hello ,i'm a new phd student I'm working on molecules adsorption (ex:H2) by some mono-layers structures , i need to know please how i can add hydrogen molecules near to some sites in the surface so i can study the binding energy as a function of distance. thank you. i'm using QE ,i have calculate the sheet total energy by scf calculation but now i don't know how to calculate binding energy of hydrogen molecules near to the sheet surface ..i mean how can i place them.
i'm using vesta for monolayers construction ,
thank you .
- Badges
- Science topic
- Similar topics
- Linguistics
- Composition Studies
- Publication