Research Groups

Bio-KT

Electronic structure and modelling strategies aimed at biologically relevant molecules, processes and interactions , co-led by Xabier Lopez and David de Sancho .

iSoM-KT

Computational soft matter, ionic liquids, interfaces and multiscale modelling of complex molecular environments , led by Elixabete Rezabal .

MatCat-KT

Theoretical and computational catalysis, electrochemical interfaces, nanostructures on surfaces and materials design , co-led by Elisa Jimenez-Izal and Jose M. Mercero .

MolEleS-KT

Molecular electronics and spectroscopic properties of functional systems at the interface between chemistry and materials science , led by David Casanova .

MoMag-KT

Modelling magnetism and molecular magnetic materials, with emphasis on structure-property relationships , led by Dani Reta .

NOFT-KT

Natural orbital functional theory, methodological development and applications in quantum chemistry , led by Mario Piris .

Pol-KT

Polymer theory and simulation, from molecular-scale structure to functional soft materials and responsive systems , co-led by Jon Mattin Matxain and Fernando Ruiperez .

QCD-KT

Conceptual and methodological developments in quantum chemistry, bonding analysis and electronic structure descriptors , led by Eduard Matito .