New developments in the GDIS simulation package: Integration of VASP and USPEX. - Hubert Okadome Valencia; Busheng Wang; Gilles Frapper; Andrew L. Rohl (J. Comput. Chem., 2021)

Theoretical exploration of the reactivity of cellulose models under non-thermal plasma conditions - mechanistic and NBO studies. - Walid Lamine; Frédéric Guégan; François Jérôme; Gilles Frapper (J. Comput. Chem., 2022)

AI-Assisted Rapid Crystal Structure Generation Towards a Target Local Environment. - Osman Goni Ridwan; Sylvain Pitié; Monish Soundar Raj; Dong Dai; Gilles Frapper; Hongfei Xue; Qiang Zhu (CoRR, 2025)