Recent content by itcon

ab initio quantum mechanical molecular dynamics simulation Tanja, thank you very much for your proposal. This is very kind of you. My e-mail: itcon-rs@yandex.ru Feel free to e-mail me.

I can. Tanja, can you send me more information about Quinacridone, Indanthronor Acridone?

I have a possibility to simulate Molecular dynamics (MD). I want to find someone who need it. I propose to simulate ab initio quantum mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The interaction between ions and electrons is described using ultrasoft...