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Using Computationally-Determined Properties for Machine Learning Prediction of Self-Diffusion Coefficients in Pure Liquids.
J Phys Chem B. 2021 Dec 2;125(47):12990-13002. doi: 10.1021/acs.jpcb.1c07092. Epub 2021 Nov 18.
J Phys Chem B. 2021.
PMID: 34793167
Quantum Calculations of VX Ammonolysis and Hydrolysis Pathways via Hydrated Lithium Nitride.
Leverant CJ, Priest CW, Greathouse JA, Kinnan MK, Rempe SB.
Leverant CJ, et al. Among authors: priest cw.
Int J Mol Sci. 2021 Aug 11;22(16):8653. doi: 10.3390/ijms22168653.
Int J Mol Sci. 2021.
PMID: 34445355
Free PMC article.
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Ab initio and force field molecular dynamics study of bulk organophosphorus and organochlorine liquid structures.
Priest CW, Greathouse JA, Kinnan MK, Burton PD, Rempe SB.
Priest CW, et al.
J Chem Phys. 2021 Feb 28;154(8):084503. doi: 10.1063/5.0033426.
J Chem Phys. 2021.
PMID: 33639727
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