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

journal contribution

posted on 2025-05-16, 03:01 authored by Sherif AbbasSherif Abbas, Tiffany WalshTiffany Walsh

Hole mass in CPMD enables the simulation of cyclobutene and oxirane ring opening reactions.

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Journal

Chemical Science

Location

England

ISSN

2041-6520

eISSN

2041-6539

Language

eng

Publisher

Royal Society of Chemistry (RSC)

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All Rights Reserved

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