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2024 | 2 |
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Thermal rate constants and kinetic isotope effects of the H + H2O2 reactions: barrier height and reaction energy from single- and multireference methods.
J Mol Model. 2024 Apr 25;30(5):147. doi: 10.1007/s00894-024-05931-2.
J Mol Model. 2024.
PMID: 38662096
A multi-descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π-Conjugation versus charge effects.
Chagas JCV, Milanez BD, Oliveira VP, Pinheiro M Jr, Ferrão LFA, Aquino AJA, Lischka H, Machado FBC.
Chagas JCV, et al.
J Comput Chem. 2024 May 5;45(12):863-877. doi: 10.1002/jcc.27296. Epub 2023 Dec 28.
J Comput Chem. 2024.
PMID: 38153839
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