LEEDMOL

Laboratory of Electronic Structure, Molecular Dynamics and Machine Learning

Theoretical Chemistry, Molecular Dynamics, Machine Learning and Scientific Programming

Latest publications

Journal of Chemical Theory and Computation (2026)

Journal of Chemical Information and Modeling (2025)

The Journal of Physical Chemistry C (2025)

JACS Au (2025)

Rating soon

Coming soon.

UV-Vis Sp3ctrum P4tronum released

Computes the overall UV-Vis spectrum contribution from selected molecular dynamics frames, producing overlaid or separated spectra.

Qualifying Exam of two LEEDMOL students scheduled for next week

02 Dec 2017 · Schedule

Launch of the site

01 Dec 2017 · News

LEEDMOL receives two new MsC students

02 Sept 2017 · New Members