Nonadiabatic ab initio molecular dynamics with PME-ONIOM scheme of photoisomerization reaction between 1,3-cyclohexadiene and 1,3,5-cis-hexatriene in solution phase
Keywords: Ab initio molecular dynamics in solution phase; Solvent effect; Photochromic molecule; Particle-mesh Ewald summation method and ONIOM (PME-ONIOM) scheme; Zhu-Nakamura version trajectory surface hopping (ZN-TSH);