Pablo Grobas Illobre — Computational Chemist & Scientific Software Developer

FretLab

Toolkit for modeling Förster resonance energy transfer (FRET) in full QM and QM/MM workflows, available in both C++ and Fortran versions with fast, parallel execution.

Impact: Improved performance over other available open-source tools through software refinement and OpenMP parallelization. Two independent implementations (C++ and Fortran) are available to support different integration needs.

C++ Code Fortran Code

C++ Fortran openMP QM/MM HPC

GEOM

Command-line tool for creating, modifying, and analyzing XYZ geometry files

Impact: Integrated software to manipulate XYZ files. It provides geometry transformations, nanoparticle generation, and graphene structure creation for computational research.

Code Docs

Python AI Numpy

Pytorch Image Colorizer

PyTorch-based implementation of a convolutional neural network (CNN) for automatic image colorization using a U-Net architecture. The model is trained to convert grayscale images into RGB using the STL-10 dataset, which contains natural images at a resolution of 96×96 pixels.

Code

Python AI Pytorch Scipy Numpy Matplotlib

Spectral Overlap

This is a small Python script for computing the spectral overlap integral between two molecular spectra — typically, the emission spectrum of a donor and the absorption spectrum of an acceptor.

Code

Python Scipy Numpy Matplotlib