Background and activities
My project aims to develop chemometrical models to accurately predict thermophysical properties of fluid substances and mixtures in which weak forces are the main interactions,in conjunction with ab-initio methods. In doing so we want to obtain a new methodology for assesing the relative performance of diferent DFT exchange-correlation schemes currently used to model Van der Waals forces (in particular, DFT-D2 and DFT-D3 by Grimme, vdW-DF of M. Dion et al, Tkachenko, VSXC by Van Voorhis, etc)
Scientific, academic and artistic work
Displaying a selection of activities. See all publications in the database
- (2015) Chirality sensitive and Aligment free Atoms-In-Molecules(AIM) descriptors. EUCO-CC 2015 . Chemistry-Information-Computers division (CIC) of the German; Fulda. 2015-08-31 - 2015-09-03.
- (2015) Integration between quantum chemistry and flowsheet simulation software. 10th European Congress of Chemical Engineering . European Federation of Chemical Engineering; Nice. 2015-09-27 - 2015-10-01.