Laboratory of Theoretical and Computational Chemistry (LTCC)
Coordinators
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Rui Fausto Professor |
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António J. C. Varandas Professor (Jubilado) |
The Laboratory of Theoretical and Computational Chemistry (QTC) develops advanced research activities and human resources training in the fields of theoretical chemistry and computational chemistry. It is a reference laboratory in the field of molecular potential energy surfaces (PESs), where some of the most popular methods for their modeling were pioneered. Another field where it has an established reputation is on topological effects and nonadiabatic chemistry and their implications on spectroscopy and dynamics of chemical reactions, which are relevant in the chemistry of combustion processes and of planetary atmospheres. It has excellent computational resources and codes inhouse built or through international collaboration for representation of global PESs and reaction dynamics calculations, which are continuously being developed.