Max Pinheiro

Choosing the right molecular machine learning potential

Max Pinheiro, Fuchun Ge, Nicolas Ferré et al. · Chemical Science · 2021 · 177 citations · Full text

Engineering, Machine Learning, Machine Learning Tool +17

Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles

Mario Barbatti, Mattia Bondanza, Rachel Crespo‐Otero et al. · Journal of Chemical Theory and Computation · 2022 · 116 citations · Full text

Engineering, Nuclear Physics, Particle Method +21

MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows

Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou et al. · Journal of Chemical Theory and Computation · 2024 · 55 citations · Full text

Engineering, Machine Learning, Computational Chemistry +17

Fewest switches surface hopping with Baeck-An couplings

Mariana T. do Casal, Josene M. Toldo, Max Pinheiro et al. · Open Research Europe · 2022 · 44 citations · Full text

Engineering, Computational Chemistry, Chemistry +17

A systematic analysis of excitonic properties to seek optimal singlet fission: the BN-substitution patterns in tetracene

Max Pinheiro, Francisco B. C. Machado, Felix Plasser et al. · Journal of Materials Chemistry C · 2020 · 41 citations

Engineering, Nitrogen–boron Pair, Chemistry +20