Journal of Chemical Theory and Computation (2026)
LEEDMOL
Laboratory of Electronic Structure, Molecular Dynamics and Machine Learning
Theoretical Chemistry, Molecular Dynamics, Machine Learning and Scientific Programming
Latest publications
Journal of Chemical Information and Modeling (2025)
The Journal of Physical Chemistry C (2025)
JACS Au (2025)
Software
MoleKing released
Python module for theoretical chemistry, written in C++ with pybind11 bindings: molecule, atom, supramolecule and output types plus readers/writers for quantum chemistry files.
UV-Vis Sp3ctrum P4tronum released
Computes the overall UV-Vis spectrum contribution from selected molecular dynamics frames, producing overlaid or separated spectra.
ConvergKing released
Automates the convergence of the electrostatic environment of crystals under the supermolecular methodology, producing a Gaussian input with the converged charge field.
DVRKing released
Sinc-DVR solver for the 1D vibrational Schrödinger equation of a diatomic molecule: give it a potential energy curve, get back the vibrational levels, the spectrum and the spectroscopic constants.