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From a humorous post to a detailed quantum-chemical study: isocyanate synthesis revisited.
Phys Chem Chem Phys. 2024 May 8;26(18):13850-13861. doi: 10.1039/d3cp04654k.
Phys Chem Chem Phys. 2024.
PMID: 38656824
A larger basis set describes atomization energy core-valence correction better than a higher-order coupled-cluster method.
Chamkin AA, Chamkina ES.
Chamkin AA, et al.
Phys Chem Chem Phys. 2023 Oct 18;25(40):27438-27447. doi: 10.1039/d3cp03893a.
Phys Chem Chem Phys. 2023.
PMID: 37795799
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DFT, DLPNO-CCSD(T), and NEVPT2 benchmark study of the reaction between ferrocenium and trimethylphosphine.
Chamkin AA, Serkova ES.
Chamkin AA, et al.
J Comput Chem. 2020 Oct 30;41(28):2388-2397. doi: 10.1002/jcc.26398. Epub 2020 Aug 19.
J Comput Chem. 2020.
PMID: 32812657
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