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

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]

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Publication Details

Journal
Zenodo (CERN European Organization for Nuclear Research)
Published
2025-12-11
DOI
https://doi.org/10.5281/zenodo.15722756
Primary Topic
Health, Environment, Cognitive Aging
Type
article
Field-Weighted Citation Impact
0.00
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article

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

Zenodo (CERN European Organization for Nuclear Research)
Health, Environment, Cognitive Aging
article

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

article en

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]

Zenodo (CERN European Organization for Nuclear Research)
Universidade Federal do Rio de Janeiro (BR)
Openalex Percentile: Top 46%
Health, Environment, Cognitive Aging
DOIOpen Access PDFOpenAlex
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The Nitration Mechanism of Aromatics: Lessons from Born-Oppenheimer Molecular Dynamics · Zenodo (CERN European Organization for Nuclear Research) (2025) | TGRS Research Map | TGRS