Theoretical & Computational Chemistry
recent publications
2024
Automatic Determination of the Non-Covalent Stable Conformations of the NO2-Pyrene Cluster in Full Dimensionality (81D) Using the vdW-TSSCDS Approach
Panadés-Barrueta, R. L., Duflot, D., Soto, J., Martínez-Núñez, E., & Peláez, D.
2024
Combined DFT and Kinetic Monte Carlo Study of UiO-66 Catalysts for γ-Valerolactone Production
Le, T.-H. T., Ferro-Costas, D., Fernández-Ramos, A., & Ortuño, M. A.
2024
Comprehensive computational automated search of barrierless reactions leading to the formation of benzene and other C6-membered rings
Reis, M. C., Núñez, E. M., & Ramos, A. F.
Conference
We are organizing the conference “New Challenges for Ab Initio Theory in Molecular Science”, that will take place in July 2025 and is dedicated to the memory of Bogumil Jeziorski.
More information:
Group Seminars
On Thursdays at 11:00, meeting room Physical Chemistry Department