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The Nitration Mechanism of Aromatics: Lessons from Born-Oppenheimer Molecular Dynamics

Year: 2025

Type: article

Abstract: This repository contains key supporting files associated with the study “Nitration Mechanism of Aromatics: Lessons from Born–Oppenheimer Molecular Dynamics” (DOI: https://doi.org/10.1021/acsphyschemau.5c00086).The uploaded materials include input files, structural data, and representative configurations that were essential to the computational simulations and mechanistic analysis presented in the publication.AuthorsFábio Junior Ferreira da Silva Henrique — [email protected] Mothe Esteves — [email protected]

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.15722756

Author: Junior Ferreira da Silva Henrique, Fábio

Institution: Universidade Federal do Rio de Janeiro

Language: English

Topic: Chemical Reaction Mechanisms

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W6930721797

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