Dynamic covalent bond from first principles: Diarylbibenzofuranone structural, electronic, and oxidation studies. - Gabriel R. Schleder; Adalberto Fazzio; Jeverson T. Arantes (J. Comput. Chem., 2017)

Ab Initio Simulations and Materials Chemistry in the Age of Big Data. - Gabriel Ravanhani Schleder; Antonio Claudio M. Padilha; Alexandre Reily Rocha; Gustavo Martini Dalpian; Adalberto Fazzio (J. Chem. Inf. Model., 2020)

First principles physics-informed neural network for quantum wavefunctions and eigenvalue surfaces. - Marios Mattheakis; Gabriel R. Schleder; Daniel T. Larson; Efthimios Kaxiras (CoRR, 2022)

Structural dynamics of SARS-CoV-2 nucleocapsid protein induced by RNA binding. - Helder Veras Ribeiro filho; Gabriel Ernesto Jara; Fernanda Aparecida Heleno Batista; Gabriel Ravanhani Schleder; Celisa Caldana Costa Tonoli; Adriana Santos Soprano; Samuel Leite Guimarães; Antonio Carlos Borges; Alexandre Cassago; Marcio Chaim Bajgelman; Rafael Elias Marques; Daniela Barretto Barbosa Trivella; et al. (PLoS Comput. Biol., 2022)