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ZENODO
Dataset . 2025
License: CC BY
Data sources: ZENODO
ZENODO
Dataset . 2025
License: CC BY
Data sources: Datacite
ZENODO
Dataset . 2025
License: CC BY
Data sources: Datacite
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Claim

The hole mass in Car-Parrinello molecular dynamics: insights into the dynamics of excitation

Research datakeyboard_double_arrow_right Dataset 09 Mar 2025Publisher:Zenodo
Authors: Tawfik, Sherif;

doi: 10.5281/zenodo.14994469 , 10.5281/zenodo.14994470

The hole mass in Car-Parrinello molecular dynamics: insights into the dynamics of excitation

Abstract

This repository includes the simulation data for the manuscript https://doi.org/10.26434/chemrxiv-2024-3trkk The data includes: input and output simulation files for the oxirane and cyclobutene ring opening reactions using Quantum Espresso, modified using the Hole Mass code: https://github.com/sheriftawfikabbas/holemasscpmd Each simulation runs in 3 steps: GS: The ground state calculation Rescaling_5000: A velocity rescaling MD simulation for 5000 steps Rescaling_5000_NoThermostat: This is followed by an MD simulation with no thermostate for a large number of steps Details of the simuation are provided in the manuscript.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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