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Boosting the performance of Quantum Chemistry for nanocatalysts, biomolecules and graphene layers by solving the fundamental drawback of van der Waals interactions in Density Functional Theory

Objective

The goal of the proposed IEF project is to develop a novel Density Functional Theory (DFT) method, which will facilitate the very efficient investigation of large macromolecules. DFT is the most used quantum chemical method today, as it allows, at a low computational cost, to perform research at a quantum chemical level on systems containing up to thousands of atoms. However, standard DFT only includes a poor description of dispersion interactions, which occur in systems such as peptides, DNA base-pairs, graphene layers and heterogeneous catalysts.
To overcome this great disadvantage the IEF will:
a) transform a model for evaluation of dispersion energies at DFT level into a pragmatic and accurate methodology.
b) implement the methodology, through design and application of advanced computational chemistry techniques into an efficient and user-friendly software.
c) apply this novel DFT method on high-profile problems (nanocatalysts, biomolecules, graphene layers)
The results will directly impact research in biochemistry, material science, catalysis and supramolecular chemistry boosting fast and accurate studies on numerous macromolecular systems.
The applicant is an expert in DFT, who will complement her skills in Computational Chemistry and design of methods within the Theoretical Chemistry Group at the University of Kaiserslautern (Germany), who are leading scientists in the field. These investigations will allow the fellow to acquire excellent expertise in a pioneering research topic, which is of crucial importance for the worldwide efforts for using macromolecules in innovative technologies. In combination with the complementary training, this IEF project will help the applicant to obtain scientific maturity and actively participate in shaping future research regarding DFT methodologies for large systems, which is a rapidly emerging field. Consequently, the IEF perfectly consolidates the fellow’s long-term aim to reach an independent research position in Europe

Field of science

  • /natural sciences/computer and information sciences/software
  • /engineering and technology/nanotechnology/nano-materials/two-dimensional nanostructures/graphene
  • /natural sciences/biological sciences/biochemistry
  • /natural sciences/biological sciences/biochemistry/biomolecules
  • /natural sciences/chemical sciences/physical chemistry/quantum chemistry

Call for proposal

FP7-PEOPLE-2011-IEF
See other projects for this call

Funding Scheme

MC-IEF - Intra-European Fellowships (IEF)

Coordinator

TECHNISCHE UNIVERSITAT KAISERSLAUTERN
Address
Gottlieb Daimler Strasse
67663 Kaiserslautern
Germany
Activity type
Higher or Secondary Education Establishments
EU contribution
€ 174 475,20
Administrative Contact
Berthold Klein (Mr.)