Competitive nuclear quantum effect and H/D isotope effect on torsional motion of H2O2: An ab initio path integral molecular dynamics study
Udagawa, T.; Kuwahata, K.; Tachikawa, M. Competitive nuclear quantum effect and H/D isotope effect on torsional motion of H2O2: An ab initio path integral molecular dynamics study. Comput. Theor. Chem. 2022, 1208, 113542. DOI: 10.1016/j.comptc.2021.113542