Multiconfigurational non-adiabatic molecular dynamics towards photochemical-N2-extrusion reactions in borodiazenes
收藏Figshare2026-02-11 更新2026-04-28 收录
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https://figshare.com/articles/dataset/Multiconfigurational_non-adiabatic_molecular_dynamics_towards_photochemical-N_sub_2_sub_-extrusion_reactions_in_borodiazenes/29294228
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资源简介：
This repository includes the data for the manuscript titled "Multiconfigurational non-adiabatic molecular dynamics towards photochemical N2-extrusion reactions in borodiazenes," in which we utilize advanced quantum-chemical calculations to examine the photodenitrogenation of 1-methylborodiazene to borirane.
创建时间：
2026-02-11
