Quantum simulation of carbon capture in periodic metal–organic frameworks

Digital Discovery 2026 Open access

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Authors: Dario Rocca, Jérôme F. Gonthier, Joshua Levin, Tobias Schäfer, Andreas Grüneis, Hong Woo Lee, Byeol Kang
DOI: 10.1039/d6dd00023a
Cited by: 2
References: 57

Abstract

We present a quantum computing workflow based on Wannier functions and MP2 natural orbitals to study CO 2 adsorption in Fe–MOF-74, advancing the applicability of quantum algorithms to realistic carbon capture and periodic materials.

Fields of Study & Subjects

Metal-Organic Frameworks: Synthesis and Applications Advanced Chemical Physics Studies Magnetism in coordination complexes

Publication details

Journal / source
Digital Discovery
Publisher
Royal Society of Chemistry (RSC)
Volume
5
Issue
3
Pages
1388–1400
Publication date
1 January 2026
Language
EN