Multiconfigurational non-adiabatic molecular dynamics towards photochemical-N2-extrusion reactions in borodiazenes

Figshare 2026 Dataset Open access

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Authors: Christian Salguero
DOI: 10.6084/m9.figshare.29294228
Cited by: 0

Abstract

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.

Fields of Study & Subjects

Advanced Chemical Physics Studies Chemical Reactions and Mechanisms Energetic Materials and Combustion

Publication details

Journal / source
Figshare
Publication date
1 January 2026
Language
EN
Document type
Dataset