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Can Small Polyaromatics Describe Their Larger Counterparts for Local Reactions? A Computational Study on the H-Abstraction Reaction by an H-Atom from Polyaromatics.
J Phys Chem A. 2020 Nov 19;124(46):9626-9637. doi: 10.1021/acs.jpca.0c07133. Epub 2020 Nov 4.
J Phys Chem A. 2020.
PMID: 33147026
An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants.
Schmitz G, Yönder Ö, Schnieder B, Schmid R, Hättig C.
Schmitz G, et al. Among authors: yonder o.
J Comput Chem. 2021 Dec 15;42(32):2264-2282. doi: 10.1002/jcc.26757. Epub 2021 Oct 12.
J Comput Chem. 2021.
PMID: 34636424
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Terahertz VRT Spectroscopy of the Water Hexamer-h12 Cage: Dramatic Libration-Induced Enhancement of Hydrogen Bond Tunneling Dynamics.
Cole WTS, Yönder Ö, Sheikh AA, Fellers RS, Viant MR, Saykally RJ, Farrell JD, Wales DJ.
Cole WTS, et al. Among authors: yonder o.
J Phys Chem A. 2018 Sep 20;122(37):7421-7426. doi: 10.1021/acs.jpca.8b05777. Epub 2018 Sep 10.
J Phys Chem A. 2018.
PMID: 30148958
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