Theoretical and Computational Chemistry


The advances in theory, the doubling of the performance of computers every 18 months and the concomitant development of efficient algorithms are making computer simulations an increasingly important tool and are transforming many subfields of chemistry and physics in a profound way.

For example, it is now becoming possible to design and predict physical and chemical properties of materials and molecules based on density functional theory (DFT) calculations. In this cluster, we are involved in computer modelling and theory of systems arising in many of the other Sections of the Chemistry Department such as organic and biomolecular chemistry, materials chemistry, surface and nano science but also condensed matter physics at the Physics Department and the recently founded interdisciplinary Stephenson Energy Institute.

We have made significant advances in the theory of switching and shuttling of molecules on surfaces (ACIE 2009, PRL 2010) and in the solvent phase (ACIE 2008); orbital imaging (PRL 2011) and spin excitations (PRL 2009) by a scanning tunneling microscope and chemical resolution by atomic force microscope (PRL 2011). We have obtained new insights from theory of the geometric structure and the crucial role of electron traps for the reactivity of the photo-catalytically active rutile surface (PNAS 2010, PRL 2008). New processes such as dipole-directed growth (Nature Nano. 2008) and cooperative reaction dynamics (Nature Chem. 2009) and reaction-induced migration (Nature Chem. 2011) of molecules on silicon surfaces have been revealed from computer simulations. Theory has also contributed to the tailoring of bi-component supramolecular nanoporous networks at the solid-liquid interface.

Many of these projects are done in collaboration with local experimental groups but we have also strong collaborations with world-leading experimental groups. Our expertise and interests cover molecular quantum dynamics, DFT calculations, modern valence bond theory, electronically non-adiabatic dynamics, molecular dynamics on the fly or with empirical force fields and many-body theory.

We have potential projects in the following research areas:

  • Linear scaling, constrained DFT explorations of the potential of inorganic nanotubes for photocatalysis (G. Teobaldi)
  • Alternative routes for information storage and transfer on the atomic and molecular scale (M. Persson)
  • Nano-architecture by covalent coupling of organics on surfaces (M. Persson)
  • Catalysis on functionalized metal surfaces (W. Hofer)
  • Grain boundaries in photovoltaic devices (W. Hofer)
  • Extracting chemical concepts from one- and two-particle density matrices (D.L. Cooper)