Build
From methods to usable tools
Pablo Grobas Illobre, PhD
Computational chemistry · scientific software · AI for science
I develop computational tools for molecular and materials problems, connecting quantum-chemistry models with performant code and data-driven workflows.
Simulate
Molecular systems and plasmonic materials
Connect
Physics-based methods and AI workflows
Direction
Science, code, and molecular models.
My work moves between theory, implementation, and interpretation: building tools that make complex simulations easier to use and reason about.
01
Molecular science
A chemistry foundation for asking the right computational questions.
02
Scientific code
Implementations that connect numerical methods, data, and real research workflows.
03
Research output
Papers and project pages that show the scientific context behind the work.
Software
Codes and tools.
These projects show the kind of problems I work on: molecular geometries, energy transfer, solvent electrostatics, and nanoplasmonics.
Browse all software
FQSolver
High-performance C++ software to compute electrostatic potentials/fields at solvent sites and solvent charges through the Fluctuating Charges approach.
C++
QM/MM
OpenMP
plasmonX
First public open-source code to model atomistic nanoplasmonics with results comparable to ab initio Time-dependent Density Functional Theory, at a fraction of the computational cost.
Fortran
Python
openMP
HPC
GEOM
FretLab
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++
Fortran
openMP
QM/MM
HPC
Publications
Recent research output.
Small Structures (2026)
Electric Field Enhancements and Hot Spots in Amorphous Carbon Materials
We combine large-scale atomistic amorphous carbon models generated with DynReaxMas and optical simulations based on the ωFQ method to uncover how disorder, curing, and local morphology shape plasmonic hot spots. The approach identifies four recurrent classes of field-enhancement sites—dangling bonds, stacked graphene-like sheets, carbon chains, and atomistic defects—and shows that cured structures can produce stronger and more localized enhancements, with values comparable to defective metallic nanojunctions.
Computer Physics Communications (2026)
plasmonX: an Open-Source Code for Nanoplasmonics
We present plasmonX, an open-source code for simulating the plasmonic response of nanostructures. It combines high-performance implementations of the atomistic frequency-dependent fluctuating charges and dipoles approach (ωFQFμ) and the continuum Boundary Element Method (BEM), enabling accurate modeling of metallic and graphene-based systems and in-depth analysis of their optical properties.
The Journal of Chemical Physics (2025)
Mixed Atomistic-Implicit Quantum/Classical Approach to Molecular Nanoplasmonics
We introduce a hybrid multiscale method (ωFQFμ-BEM) that models metal nanoparticles with an implicit continuum core and atomistic surface. Coupled with quantum mechanics, this framework reproduces optical properties and Surface-Enhanced Raman Scattering (SERS) with high accuracy at a fraction of the computational cost of fully atomistic approaches
Connect
Interested in molecular science, numerical methods, and tools with a life beyond one project.
Explore the projects and publications, or get in touch for collaborations.