Publications by authors named "Max Pinheiro"

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MELTS: Fully Automated Active Learning for Fewest-Switches Surface Hopping Dynamics.
Matheus de Oliveira Bispo, Rafael Souza Mattos, Max Pinheiro, Bidhan Chandra Garain, Pavlo O Dral

J Chem Theory Comput· November 2025

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Machine learning for nonadiabatic molecular dynamics: best practices and recent progress.
Carolin Müller, Štěpán Sršeň, Brigitta Bachmair, Rachel Crespo-Otero, Jingbai Li, Max Pinheiro

Chem Sci· October 2025

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ULaMDyn: enhancing excited-state dynamics analysis through streamlined unsupervised learning.
Max Pinheiro, Matheus de Oliveira Bispo, Rafael S Mattos, Mariana Telles do Casal, Bidhan Chandra Garain

Digit Discov· March 2025

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A multi-descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π-Conjugation versus charge effects.
Julio C V Chagas, Bruno D Milanez, Vytor P Oliveira, Max Pinheiro, Luiz F A Ferrão

J Comput Chem· May 2024

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MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows.
Pavlo O Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Max Pinheiro

J Chem Theory Comput· February 2024

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Recommendations for Velocity Adjustment in Surface Hopping.
Josene M Toldo, Rafael S Mattos, Max Pinheiro, Saikat Mukherjee, Mario Barbatti

J Chem Theory Comput· January 2024

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Temperature effects on the internal conversion of excited adenine and adenosine.
Ritam Mansour, Josene M Toldo, Saikat Mukherjee, Max Pinheiro, Mario Barbatti

Phys Chem Chem Phys· October 2023

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Structural stability and the low-lying singlet and triplet states of BN-n-acenes, n = 1-7.
Bruno D Milanez, Gustavo M Dos Santos, Max Pinheiro, Leonardo T Ueno, Luiz F A Ferrão

J Comput Chem· March 2023

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WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets.
Max Pinheiro, Shuang Zhang, Pavlo O Dral, Mario Barbatti

Sci Data· February 2023

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Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles.
Mario Barbatti, Mattia Bondanza, Rachel Crespo-Otero, Baptiste Demoulin, Pavlo O Dral, Max Pinheiro

J Chem Theory Comput· November 2022

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Correction: Modeling the heating and cooling of a chromophore after photoexcitation.
Elizete Ventura, Silmar Andrade do Monte, Mariana T do Casal, Max Pinheiro, Josene Maria Toldo

Phys Chem Chem Phys· June 2022

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Simulations of molecular photodynamics in long timescales.
Saikat Mukherjee, Max Pinheiro, Baptiste Demoulin, Mario Barbatti

Philos Trans A Math Phys Eng Sci· May 2022

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Pre-Dewar structure modulates protonated azaindole photodynamics.
Ritam Mansour, Saikat Mukherjee, Max Pinheiro, Jennifer A Noble, Christophe Jouvet

Phys Chem Chem Phys· May 2022

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Modeling the heating and cooling of a chromophore after photoexcitation.
Elizete Ventura, Silmar Andrade do Monte, Mariana T do Casal, Max Pinheiro, Josene Maria Toldo

Phys Chem Chem Phys· April 2022

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Fewest switches surface hopping with Baeck-An couplings.
Mariana T do Casal, Josene M Toldo, Max Pinheiro, Mario Barbatti

Open Res Eur· March 2022

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Choosing the right molecular machine learning potential.
Max Pinheiro, Fuchun Ge, Nicolas Ferré, Pavlo O Dral, Mario Barbatti

Chem Sci· November 2021

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MLatom 2: An Integrative Platform for Atomistic Machine Learning.
Pavlo O Dral, Fuchun Ge, Bao-Xin Xue, Yi-Fan Hou, Max Pinheiro

Top Curr Chem (Cham)· June 2021

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Interplay between Aromaticity and Radicaloid Character in Nitrogen-Doped Oligoacenes Revealed by High-Level Multireference Methods.
Max Pinheiro, Anita Das, Adelia J A Aquino, Hans Lischka, Francisco B C Machado

J Phys Chem A· December 2018

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Tuning the Biradicaloid Nature of Polycyclic Aromatic Hydrocarbons: The Effect of Graphitic Nitrogen Doping in Zethrenes.
Anita Das, Max Pinheiro, Francisco B C Machado, Adélia J A Aquino, Hans Lischka

Chemphyschem· October 2018

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On the importance of non-covalent interactions for porous membranes: unraveling the role of pore size.
Leonardo A Cunha, Luiz F A Ferrão, Francisco B C Machado, Max Pinheiro

Phys Chem Chem Phys· August 2018

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Singlet L and L Bands for N-Acenes (N = 2-7): A CASSCF/CASPT2 Study.
Fernanda Bettanin, Luiz F A Ferrão, Max Pinheiro, Adélia J A Aquino, Hans Lischka

J Chem Theory Comput· September 2017

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How to efficiently tune the biradicaloid nature of acenes by chemical doping with boron and nitrogen.
Max Pinheiro, Luiz F A Ferrão, Fernanda Bettanin, Adélia J A Aquino, Francisco B C Machado

Phys Chem Chem Phys· July 2017

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