Max Pinheiro Júnior (Max Pinheiro)

ResearcherID Ciência ID ORCID

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 25

Top Topics

Machine Learning

Molecular Dynamics

Perovskite Solar Cells

Top Venues

Journal of chemical theory and computation

Physical chemistry chemical physics : PCCP

Scientific data

Journal of computational chemistry

This page only lists publications with an associated author ORCID identifier.

Publications

Pavlo O Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Oleksandr Isaev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Júnior, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. Journal of chemical theory and computation (2024)
Josene Maria Toldo, Rafael S Mattos, Max Pinheiro Júnior, Saikat Mukherjee, Mario Barbatti
Recommendations for Velocity Adjustment in Surface Hopping. Journal of chemical theory and computation 20 (2) (2024)
Pavlo O Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Oleksandr Isaev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Júnior, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. Journal of chemical theory and computation 20 (3) (2024)
Pavlo O Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Oleksandr Isaev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Júnior, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. Journal of chemical theory and computation (2024)
Josene Maria Toldo, Rafael S Mattos, Max Pinheiro Júnior, Saikat Mukherjee, Mario Barbatti
Recommendations for Velocity Adjustment in Surface Hopping. Journal of chemical theory and computation (2024)
Pavlo O Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Oleksandr Isaev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Júnior, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. Journal of chemical theory and computation 20 (3) (2024)
Pavlo O Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Oleksandr Isaev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Júnior, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. Journal of chemical theory and computation 20 (3) (2024)
Julio C V Chagas, Bruno D Milanez, Vytor P Oliveira, Max Pinheiro Júnior, Luiz F A Ferrão, Adélia J A Aquino, Hans Lischka, Francisco B C Machado
A multi-descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π-Conjugation versus charge effects. Journal of computational chemistry 45 (12) (2023)
Max Pinheiro Júnior, Shuang Zhang, Pavlo O Dral, Mario Barbatti
WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets. Scientific data 10 (1) (2023)
Max Pinheiro Júnior, Shuang Zhang, Pavlo O Dral, Mario Barbatti
WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets. Scientific data 10 (1) (2023)
Ritam Mansour, Josene Maria Toldo, Saikat Mukherjee, Max Pinheiro Júnior, Mario Barbatti
Temperature effects on the internal conversion of excited adenine and adenosine. Physical chemistry chemical physics : PCCP (2023)
Julio C V Chagas, Bruno D Milanez, Vytor P Oliveira, Max Pinheiro Júnior, Luiz F A Ferrão, Adélia J A Aquino, Hans Lischka, Francisco B C Machado
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)
Max Pinheiro Júnior, Shuang Zhang, Pavlo O Dral, Mario Barbatti
WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets. Scientific data 10 (1) (2023)
Max Pinheiro Júnior, Shuang Zhang, Pavlo O Dral, Mario Barbatti
WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets. Scientific data 10 (1) (2023)
Julio C V Chagas, Bruno D Milanez, Vytor P Oliveira, Max Pinheiro Júnior, Luiz F A Ferrão, Adélia J A Aquino, Hans Lischka, Francisco B C Machado
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)
Saikat Mukherjee, Max Pinheiro Júnior, Baptiste Demoulin, Mario Barbatti
Simulations of molecular photodynamics in long timescales. Philosophical transactions. Series A, Mathematical, physical, and engineering sciences 380 (2223) (2022)
Elizete Ventura, Silmar Andrade do Monte, Mariana T do Casal, Max Pinheiro Júnior, Josene Maria Toldo, Mario Barbatti
Modeling the heating and cooling of a chromophore after photoexcitation. Physical chemistry chemical physics : PCCP 24 (16) (2022)
Ritam Mansour, Saikat Mukherjee, Max Pinheiro Júnior, Jennifer A Noble, Christophe Jouvet, Mario Barbatti
Pre-Dewar structure modulates protonated azaindole photodynamics. Physical chemistry chemical physics : PCCP 24 (20) (2022)
Mariana T do Casal, Josene Maria Toldo, Max Pinheiro Júnior, Mario Barbatti
Fewest switches surface hopping with Baeck-An couplings. Open research Europe 1 (2022)
Max Pinheiro Júnior, Fuchun Ge, Nicolas Ferré, Pavlo O Dral, Mario Barbatti
Choosing the right molecular machine learning potential. Chemical science 12 (43) (2021)
Pavlo O Dral, Fuchun Ge, Bao-Xin Xue, Yi-Fan Hou, Max Pinheiro Júnior, Jianxing Huang, Mario Barbatti
MLatom 2: An Integrative Platform for Atomistic Machine Learning. Topics in current chemistry (Cham) 379 (4) (2021)
Anita Das, Max Pinheiro Júnior, Francisco B C Machado, Adélia J A Aquino, Hans Lischka
Tuning the Biradicaloid Nature of Polycyclic Aromatic Hydrocarbons: The Effect of Graphitic Nitrogen Doping in Zethrenes. Chemphyschem : a European journal of chemical physics and physical chemistry 19 (19) (2018)
Max Pinheiro Júnior, Luiz F A Ferrão, Fernanda Bettanin, Adélia J A Aquino, Francisco B C Machado, Hans Lischka
How to efficiently tune the biradicaloid nature of acenes by chemical doping with boron and nitrogen. Physical chemistry chemical physics : PCCP 19 (29) (2018)
Max Pinheiro Júnior, Anita Das, Adélia J A Aquino, Hans Lischka, Francisco B C Machado
Interplay between Aromaticity and Radicaloid Character in Nitrogen-Doped Oligoacenes Revealed by High-Level Multireference Methods. The journal of physical chemistry. A 122 (49) (2018)
Gabriel F S Fernandes, Max Pinheiro Júnior, Francisco B C Machado, Luiz F A Ferrão
Stability and Reactivity of Silicon Magic Numbers Doped with Aluminum and Phosphorus Atoms. The journal of physical chemistry. A 123 (1) (2018)