Novel quantum mechanical/molecular mechanical method combined with the theory of energy representation: Free energy calculation for the Beckmann rearrangement promoted by proton transfers in the supercritical water

Hideaki Takahashi, Kohsuke Tanabe, Masataka Aketa, Ryohei Kishi, Shin Ichi Furukawa, Masayoshi Nakano

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14 Citations (Scopus)

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