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Physical Chemistry

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Theoretical and Computational Chemistry

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Max Pinheiro Jr

4 results in Authors: Max Pinheiro Jr

Theoretical and Computational Chemistry

The Newton-X platform: new software developments for surface hopping and nuclear ensembles

Mario BARBATTI, Mattia Bondanza, Rachel Crespo-Otero, Baptiste Demoulin, Pavlo Dral, Giovanni Granucci, Fabris Kossoski, Hans Lischka, Benedetta Mennucci, Saikat Mukherjee, Marek Pederzoli, Maurizio Persico, Max Pinheiro Jr, Jiri Pittner, Felix Plasser, Eduarda Sangiogo Gil, Lijljana Stojanovic

Version 1 posted 11 August 2022

392

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Physical Chemistry

Weak Dewar bond modulates protonated azaindole photodynamics

Ritam Mansour, Saikat Mukherjee, Max Pinheiro Jr, Jennifer A. Noble, Christophe Jouvet, Mario BARBATTI

Version 1 posted 16 March 2022

178

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Physical Chemistry

Choosing the right molecular machine learning potential

Max Pinheiro Jr, Fuchun Ge, Nicolas Ferré, Pavlo O. Dral, Mario Barbatti

Version 1 posted 16 August 2021

890

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Physical Chemistry

WS22 database: combining Wigner Sampling and geometry interpolation towards configurationally diverse molecular datasets

Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mario Barbatti

Version 1 posted 19 September 2022

320

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