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MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows.
Dral PO, Ge F, Hou YF, Zheng P, Chen Y, Barbatti M, Isayev O, Wang C, Xue BX, Pinheiro M Jr, Su Y, Dai Y, Chen Y, Zhang L, Zhang S, Ullah A, Zhang Q, Ou Y. Dral PO, et al. Among authors: pinheiro m jr. J Chem Theory Comput. 2024 Feb 13;20(3):1193-1213. doi: 10.1021/acs.jctc.3c01203. Epub 2024 Jan 25. J Chem Theory Comput. 2024. PMID: 38270978 Free PMC article.
Recommendations for Velocity Adjustment in Surface Hopping.
Toldo JM, Mattos RS, Pinheiro M Jr, Mukherjee S, Barbatti M. Toldo JM, et al. Among authors: pinheiro m jr. J Chem Theory Comput. 2024 Jan 23;20(2):614-624. doi: 10.1021/acs.jctc.3c01159. Epub 2024 Jan 11. J Chem Theory Comput. 2024. PMID: 38207213
Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles.
Barbatti M, Bondanza M, Crespo-Otero R, Demoulin B, Dral PO, Granucci G, Kossoski F, Lischka H, Mennucci B, Mukherjee S, Pederzoli M, Persico M, Pinheiro M Jr, Pittner J, Plasser F, Sangiogo Gil E, Stojanovic L. Barbatti M, et al. Among authors: pinheiro m jr. J Chem Theory Comput. 2022 Nov 8;18(11):6851-6865. doi: 10.1021/acs.jctc.2c00804. Epub 2022 Oct 4. J Chem Theory Comput. 2022. PMID: 36194696 Free PMC article.
Pre-Dewar structure modulates protonated azaindole photodynamics.
Mansour R, Mukherjee S, Pinheiro M Jr, Noble JA, Jouvet C, Barbatti M. Mansour R, et al. Among authors: pinheiro m jr. Phys Chem Chem Phys. 2022 May 25;24(20):12346-12353. doi: 10.1039/d2cp01056a. Phys Chem Chem Phys. 2022. PMID: 35546500
Modeling the heating and cooling of a chromophore after photoexcitation.
Ventura E, Andrade do Monte S, T do Casal M, Pinheiro M Jr, Toldo JM, Barbatti M. Ventura E, et al. Among authors: pinheiro m jr. Phys Chem Chem Phys. 2022 Apr 20;24(16):9403-9410. doi: 10.1039/d2cp00686c. Phys Chem Chem Phys. 2022. PMID: 35385568 Free PMC article.
19 results