10.1021/acs.jpca.7b00079.s001 Zuocheng Wang Zuocheng Wang Yan Fang Liu Yan Fang Liu Honyan Yan Honyan Yan Hua Tong Hua Tong Zemin Mei Zemin Mei Theoretical Investigations of the Chiral Transition of α‑Amino Acid Confined in Various Sized Armchair Boron–Nitride Nanotubes American Chemical Society 2017 enantiomer transformation process rate-limiting step decrease chiral transition energy barrier α- Ala molecule chiral transition process pathway armchair SWBNNTs confinement environment α- Ala molecule chirality conversion mechanism 2017-01-31 00:00:00 Journal contribution https://acs.figshare.com/articles/journal_contribution/Theoretical_Investigations_of_the_Chiral_Transition_of_Amino_Acid_Confined_in_Various_Sized_Armchair_Boron_Nitride_Nanotubes/4650322 We computationally study the chiral transition process of the α-Ala molecule under confined different sizes of armchair SWBNNTs to explore the confinement effect. We find that the influence of a confinement environment (in armchair SWBNNTs) on the α-Ala molecule would lead to different reaction pathways. Meanwhile, the preferred reaction pathway is also different in various sizes of armchair SWBNNTs, and their energy barriers for the rate-limiting step decrease rapidly with the decreasing of the diameters of the nanotubes. It is obvious that significant decrease of the chiral transition energy barrier occurs compared with the isolated α-Ala molecule chirality conversion mechanism, by ∼15.6 kcal mol<sup>–1</sup>, highlighting the improvement in the activity the enantiomers of α-Ala molecule. We concluded that the confinement environment has a significant impact at the nanoscale on the enantiomer transformation process of the chiral molecule.