The IQCC research is focused on four main topics where we aim for excellence:
Development of new approaches in computational chemistry necessary to bridge the gap between theory and experiment and increase the success in providing ideas and solutions to the chemical problems faced by the institute.
This line puts an emphasis on the rational design of functional molecules using experimental and computational methods. It also includes the development new theoretical and computational approaches such as tools for the analysis of bonding and aromaticity, new density functionals for calculation of structures and reaction barriers and correct treatment of spin states, tools for analysis and simulation of excited states and electron transfer processes, and approaches for multi-scale modeling of large systems.
Evolution towards more sustainable production methods with novel or alternative selectivities, via establishing sustainable homogeneous catalysis methodologies for redox reactions and relying on first row transition metals.
Chemical sustainability is achieved by the use of mild conditions and earth abundant metal catalysts (first-row transition metals) in selective C-X and C-H functionalization, and the scope and efficiency of transition-metal catalyzed cycloadditions is studied.
Nature constitutes a great source of inspiration for the design of sustainable catalytic systems that may contribute to the improvement of our current understanding of the molecular basis of life. These bioinspired metal catalysts (based on Cu, Mn, and Fe) are used to perform challenging organic transformations such as C-H functionalization and bioinspired organic oxidations with special attention to the activation of O2 or N2O.
Finding new methodologies for conversion of light energy into chemical bonds, providing tools in the field of sustainable energies.
This line is based on the theoretical modeling and simulation of photochemistry, photophysics, and electron transfer processes of biological and technological relevance. In particular, photophysics and electron transfer of DNA nucleobases, non-adiabatic electron transfer, and excited state hydrogen transfer is explored, as well as electron transfer and excitation energy transfer. To that end, theoretical and computational tools are developed to explore electron transfer in biomolecules and organic materials and the use of elaborated techniques to understand the underlying mechanisms that control charge and exciton migration in the molecular systems. Optically functional molecules applied in photonics and optical devices (photoprotectors) are also investigated.
Design of supramolecular nanohosts for guest functionalization and reactivity in confined spaces.
Any reaction occurring at a confined space is dictated by different physical and chemical parameters from those that apply in bulk solution. Reactions occurring at enzymatic active centers occur with an extraordinary specificity, thanks to the isolation of the active site and the specific orientation of the reagents upon confinement. Furthermore, the effective concentration of the reagents in confined spaces is orders of magnitude higher, and because of that, reactions can be dramatically accelerated. However, studying the chemistry and dynamics of a living system is extremely complex, thus a fundamental bridging step is missing. The aim of this research are is bridging this gap. The combination of the expertise of the experimental and theoretical IQCC groups allows tackling the programme of Predictive Chemistry at the Confined Space in a simultaneous and coordinated manner.