Confinement-Controlled Selective CO2 Insertion into a Dicopper Dihydride Core: A Multiscale Mechanistic Study

https://doi.org/10.60893/figshare.jcp.30615179

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posted on 2025-11-21, 13:05 authored by Jack Fuller III, Evan Patrick, Gregory Schenter, Bojana Ginovska, Ba Tran, Simone Raugei

Gromacs topology and force field parameters of the [Cu2H2] complex

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DOI - Is supplement to Confinement-Controlled Selective CO<sub>2</sub> Insertion into a Dicopper Dihydride Core: A Multiscale Mechanistic Study

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Chemical sciences

Keywords

CO2 reduction solid-gas in crystallo reaction Copper hydride Molecular dynamics hybrid quantum mechanics/molecular mechanics

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