Software

QM/MM solvent-effects code for electrostatic potentials, electric fields, and fluctuating charges from CUBE densities

High-performance C++ software to compute electrostatic potentials/fields at solvent sites and solvent charges through the Fluctuating Charges approach.

High-performance methods for classical nanoplasmonics based on the frequency-dependent fluctuating charges and dipoles (ωFQFμ) framework and the Boundary Element Method (BEM).

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.

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.

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.

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

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