Dr. Ángel Martín Pendás is a permanent professor at the University of Oviedo. His research focuses on methodological developments in theoretical chemistry, starting from the introduction of local methods for the treatment of crystalline solids during his doctoral years to […]
The unique feature of his approach is the local, chemical view on elementary processes at surfaces, interfaces or in bulk materials with the aid of electronic structure theory in contrast to the band-like views inspired by physics, which is often […]
Her research exploits modern computational tools and conceptual methods towards the understanding and prediction of new organic or inorganic molecules as well as the design of sustainable chemical processes. Some of her recent interests include molecular switches, expanded porphyrins, main […]
Matthias Bickelhaupt develops chemical theories and methods for rationally designing molecules, nano-structures, and materials as well as chemical processes toward these compounds, based on quantum mechanics and computer simulations. An essential part of these efforts is theory-driven experimentation, the application […]
My research activity develops on the interface between chemistry, physics and material science. Employing quantum chemistry methods, I address the description of chemical bonding in challenging chemical systems, complex photochemical processes, and the interaction of molecular systems with strong electromagnetic […]
My career is centered on the understanding of electron density, and its interplay with the energy and properties of molecules and solids, both from calculations and X-Rays. Following this principle, I have developed three main axes of research (and several […]
The research of Clémence Corminboeuf focuses on electronic structure theory in the area of method development and conceptual work applied to the field of homogeneous catalysis and organic electronics. Her group has contributed to the establishment of quantum chemical approaches […]
Fonseca Guerra’s research focuses on understanding weak chemical interactions in self-assembly of biological and supramolecular systems with Kohn-Sham MO theory and implementing design principles from computational investigations. These analyses of cooperativity, π assistance, and substituent effects in Watson-Crick base pairs, […]
After formal retirement in April 2014, I am still actively engaged in research with postdoctoral fellows and outside collaborators as professor emeritus at the Philipps University and, temporarily for several months each year, as Ikerbasque Visiting Research Professor at the […]
Dr. Matito has made contributions to the theoretical study of aromaticity and the development of various aromaticity indices (FLU, AV1245, AVmin). He has also conducted research on the characterization of molecular electrides, the post-HF version of the electron localization function […]