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Exploring Jahn-Teller distortions: a local vibrational mode perspective.
J Mol Model. 2024 Mar 13;30(4):102. doi: 10.1007/s00894-024-05882-8.
J Mol Model. 2024.
PMID: 38478107
Automatic Generation of Local Vibrational Mode Parameters: From Small to Large Molecules and QM/MM Systems.
Moura RT Jr, Quintano M, Antonio JJ, Freindorf M, Kraka E.
Moura RT Jr, et al. Among authors: quintano m.
J Phys Chem A. 2022 Dec 15;126(49):9313-9331. doi: 10.1021/acs.jpca.2c07871. Epub 2022 Dec 6.
J Phys Chem A. 2022.
PMID: 36472412
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The Local Vibrational Mode Theory and Its Place in the Vibrational Spectroscopy Arena.
Kraka E, Quintano M, La Force HW, Antonio JJ, Freindorf M.
Kraka E, et al. Among authors: quintano m.
J Phys Chem A. 2022 Dec 1;126(47):8781-8798. doi: 10.1021/acs.jpca.2c05962. Epub 2022 Nov 8.
J Phys Chem A. 2022.
PMID: 36346943
Review.
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Computational insights into the reactivity of chlorpyrifos and chlorpyrifos-methyl toward singlet oxygen.
Quintano MM, Rocha WR.
Quintano MM, et al.
J Mol Model. 2021 Sep 10;27(10):282. doi: 10.1007/s00894-021-04897-9.
J Mol Model. 2021.
PMID: 34505937
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Revisiting the Tropospheric OH-Initiated Unimolecular Decomposition of Chlorpyrifos and Chlorpyrifos-Methyl: A Theoretical Perspective.
Quintano MM, Rodrigues GLS, Chagas MA, Rocha WR.
Quintano MM, et al.
J Phys Chem A. 2020 May 28;124(21):4280-4289. doi: 10.1021/acs.jpca.0c02006. Epub 2020 May 14.
J Phys Chem A. 2020.
PMID: 32374604
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