GHP-MOFassemble: Diffusion modeling, high throughput screening, and molecular dynamics for rational discovery of novel metal-organic frameworks for carbon capture at scale Eliu Huerta (  elihu@anl.gov ) Argonne National Laboratory https://orcid.org/0000-0002-9682-3604 Hyun Park Xiaoli Yan Ruijie Zhu Santanu Chaudhuri Donald Cooper Ian Foster Argonne National Laboratory https://orcid.org/0000-0003-2129-5269 Emad Tajkhorshid University of Illinois at Urbana-Champaign https://orcid.org/0000-0001-8434-1010 Article Keywords: Posted Date: June 30th, 2023 DOI: https://doi.org/10.21203/rs.3.rs-3084157/v1 License:   This work is licensed under a Creative Commons Attribution 4.0 International License. Read Full License Additional Declarations: There is NO Competing Interest. Version of Record: A version of this preprint was published at Communications Chemistry on February 14th, 2024. See the published version at https://doi.org/10.1038/s42004-023-01090-2.