Our group focuses on theoretical and computational chemistry, with a special emphasis on the development of advanced methodologies for large and complex systems and on computational catalysis.
QM/MM Methods
We are developing multiscale modeling techniques, particularly combined quantum mechanical and molecular mechanical (QM/MM) methods, embedded cluster methods, and molecular mechanics force fields, to accurately capture the structures and properties of complex chemical systems.
MOFs
A major focus of our research is the modeling of functional materials, with a special emphasis on Metal−Organic Frameworks (MOFs).
Metal Oxides
We are also actively investigating metal oxides and their applications in surface science and heterogeneous catalysis.
Excited States
In addition, we are engaged in the study of electronically excited states, applying theoretical and computational tools to explore photochemical processes relevant to photocatalysis and spectroscopy.
Machine Learning
To further enhance the accuracy and efficiency of our simulations, we are integrating machine learning techniques to develop predictive models for both materials and chemical reactions.
