CORDIS Project
Funding breakdown and partner intelligence are Premium
Sign in and upgrade to Premium for EU contribution totals, consortium analytics, OpenAlex research context, and AI summaries. · 0 consortium intelligence fields visible of 1
Start free • Cancel anytime • 14-day refund guarantee
The project aims to enhance semiempirical methods in computational chemistry by incorporating advanced modeling techniques. This will allow for more accurate and efficient simulations of chemical reactions and electronic structures, bridging the gap between existing methods and enabling the study of complex systems.
The proposal aims at the development of a generally applicable semiempirical approach that goes beyond the current standard model by including explicit orthogonalization and dispersion terms into the semiempirical Hamiltonian.
We have recently shown in preliminary work on organic molecules that such orthogonalization models (OMx = OM1, OM2, OM3) are significantly more accurate than standard semiempirical methods (AM1, PM3, PM6) both for ground-state and excited-state properties, at comparable co…
MAX PLANCK INSTITUT FUER KOHLENFORSCHUNG
Partner organizations (coordinator is shown above), with normalized type and CORDIS activity type. Guests see up to 4 partners.
Similar projects, consortium collaboration history, frequent partners, and OpenAlex research context.
Guests see up to 5 EuroSciVoc fields.
Guests see up to 5 topics.
