Max Pinheiro

Instituto Tecnológico de Aeronáutica — Brazil

Physics and Astronomy · Physical Sciences

15h-index928citations101works10.02yr avg
OpenAlex↗ORCID↗Google Scholar↗Lab page↗

Accepting Students?

No reports yet. Know if this professor is taking students?

Research Topics

Advanced Chemical Physics Studies(15), Spectroscopy and Quantum Chemical Studies(15), Machine Learning in Materials Science(15), Molecular Spectroscopy and Structure(12), Computational Drug Discovery Methods(11)

Publications101 total

MELTS: Fully Automated Active Learning for Fewest-Switches Surface Hopping Dynamics
Journal of Chemical Theory and Computation·2025· 3 citedOpen Access
Uncertainty Calibration in Molecular Machine Learning: Comparing Evidential and Ensemble Approaches
2025· 1 citedOpen Access
MELTS: Fully Automated Active Learning for Fewest-Switches Surface Hopping Dynamics
2025Open Access
MELTS: Fully Automated Active Learning for Fewest-Switches Surface Hopping Dynamics
2025Open Access
Enhancing Uncertainty Quantification in Molecular Machine Learning: A Comparative Study of Deep Evidential Regression and Ensembles with Posthoc Calibration
2025· 1 citedOpen Access
Thermally Activated Delayed Fluorescence in B,N-Substituted Tetracene Derivatives: A Theoretical Pathway to Enhanced OLED Materials
The Journal of Physical Chemistry A·2025· 2 cited
Machine learning for nonadiabatic molecular dynamics: best practices and recent progress
Chemical Science·2025· 6 citedOpen Access
ULaMDyn: enhancing excited-state dynamics analysis through streamlined unsupervised learning
Digital Discovery·2025· 3 citedOpen Access
ULaMDyn: Enhancing Excited-State Dynamics Analysis Through Streamlined Unsupervised Learning
2024Open Access
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows
Journal of Chemical Theory and Computation·2024· 55 citedOpen Access
Recommendations for Velocity Adjustment in Surface Hopping
Journal of Chemical Theory and Computation·2024· 39 citedOpen Access
A multi‐descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π‐Conjugation versus charge effects
Journal of Computational Chemistry·2023· 4 cited
MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows
arXiv (Cornell University)·2023· 2 citedOpen Access
Temperature effects on the internal conversion of excited adenine and adenosine
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
Temperature effects on the internal conversion of excited adenine and adenosine
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets
Scientific Data·2023· 26 citedOpen Access
Temperature effects on the internal conversion of excited adenine and adenosine
Physical Chemistry Chemical Physics·2023· 6 citedOpen Access
Structural stability and the low‐lying singlet and triplet states of <scp>BN</scp>‐<scp><i>n</i></scp>‐acenes, <scp><i>n</i></scp> = 1–7
Journal of Computational Chemistry·2022· 5 cited
Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles
Journal of Chemical Theory and Computation·2022· 118 citedOpen Access
Kernel methods
Elsevier eBooks·2022· 8 citedOpen Access
page 1 of 6Next →

Frequent Co-authors

Mario Barbatti(33), Pavlo O. Dral(17), Saikat Mukherjee(13), Hans Lischka(12), Francisco B. C. Machado(12), Adélia J. A. Aquino(10), Fuchun Ge(8), Josene M. Toldo(7), Luiz F. A. Ferrão(6), Yi-Fan Hou(5), Mariana T. do Casal(5), Bidhan Chandra Garain(5), Bao-Xin Xue(4), Nicolas Ferré(3), Rachel Crespo‐Otero(3), Baptiste Démoulin(3), Felix Plasser(3), Lina Zhang(3), Shuang Zhang(3), Rafael S. Mattos(3)