The 103rd CSJ Annual Meeting

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Academic Program [Oral B]

02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry » Oral B

[K202-3pm] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Fri. Mar 24, 2023 1:00 PM - 3:40 PM K202 (K202, Lecture Hall Bldg. [2F])

Chair: Toyokazu ISHIDA, Yuta Hori

1:50 PM - 2:10 PM

[K202-3pm-03] Protonation free-energy of amine-cured epoxy resin under deformation in water by first-principles calculations

○Shuji Ogata1, Masayuki Uranagase1 (1. Nagoya Institute of Technology)

[Lang.] Japanese

Keywords:Amine-cured epoxy resin, Protonation free-energy, DFT, Molecular dynamics