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High-Throughput Predictions of Metal–Organic Framework Electronic Properties: Theoretical Challenges, Graph Neural Networks, and Data Exploration

Andrew S. Rosen, Victor Fung, Patrick Huck, Cody T. O'Donnell, Matthew K. Horton, Donald G. Truhlar, Kristin A. Persson, Justin M. Notestein, Randall Q. Snurr

Version 1 posted 13 December 2021

764

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2

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Materials Chemistry

Working Paper

Geometry and Chemistry: Influence of Pore Functionalization on Molecular Transport and Diffusion in Solvent-Filled Zirconium Metal–Organic Frameworks

Rui Wang, Brandon Bukowski, Jiaxin Duan, Kun Zhang, Randall Snurr, Joseph Hupp

Version 1 posted 22 June 2023

350

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Catalysis

Working Paper

Single-Step Selective Oxidation of Methane by Iron-Oxo Species in the Metal-Organic Framework MFU-4l

Patrick Melix, Randall Q. Snurr

Version 1 posted 05 May 2023

329

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Machine Learning the Quantum-Chemical Properties of Metal–Organic Frameworks for Accelerated Materials Discovery with a New Electronic Structure Database

Andrew Rosen, Shaelyn Iyer, Debmalya Ray, Zhenpeng Yao, Alan Aspuru-Guzik, Laura Gagliardi, Justin Notestein, Randall Q. Snurr

Version 1 posted 29 October 2020

2,438

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5

Citations

Inorganic Chemistry

Working Paper

Versatile sulfidation of a metal-organic framework via heterolytic splitting of organo sulfides at distorted Zr-nodes

Qining Wang, Simon M. Vornholt, Patrick Melix, Filip Formalik, Zhihengyu Chen, Luke M. Tufaro, Jian Liu, Boris V. Kramar, Zhiwei Wang, Lin X. Chen, Randall Q. Snurr, Karena W. Chapman, Justin M. Notestein, Joseph T. Hupp

Version 2 posted 11 November 2024

425

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Inorganic Chemistry

Working Paper

Chemically reversible CO2 uptake by dendrimer-impregnated metal-organic frameworks

Rebecca Goncalves, Carlos Cuadrado, Christos Malliakas, Zhiwei Wang, Matthias Thommes, Randall Snurr, Joseph Hupp

Version 1 posted 09 August 2023

393

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Catalysis

Working Paper

Photocatalytic Semi-Hydrogenation of Acetylene to Polymer-Grade Ethylene with Molecular and Metal-Organic Framework Cobaloximes

Aaron E.B.S. Stone, Anna Fortunato, Xijun Wang, Edoardo Saggioro, Randall Q. Snurr, Joseph T. Hupp, Francesca Arcudi, Luka Dordevic

Version 2 posted 01 October 2024

592

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Materials Science

Working Paper

CoRE MOF DB: a curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening

Guobin Zhao, Logan Brabson, Saumil Chheda, Ju Huang, Haewon Kim, Kunhuan Liu, Kenji Mochida, Thang Pham, Prerna Prerna, Gianmarco Terrones, Sunghyun Yoon, Lionel Zoubritzky, François-Xavier Coudert, Maciej Haranczyk, Heather Kulik, Mohamad Moosavi, David Sholl, Ilja Siepmann, Randall Snurr, Yongchul Chung

Version 1 posted 12 December 2024

898

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Inorganic Chemistry

Working Paper

Experimental and theoretical investigation of hydrogen sorption by SnO2 nanostructures in a metal-organic framework scaffold

Rebecca Goncalves, Zhihengyu Chen, Karena Chapman, Randall Snurr, Joseph Hupp

Version 1 posted 24 July 2023

323

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Organic Chemistry

Working Paper

Self-Recognizing π-π Stacking Interactions Designed for the Generation of Ultrastable Mesoporous Hydrogen-Bonded Organic Frameworks

KAIKAI MA, Peng Li, John Xin, Yongwei Chen, Zhijie Chen, Subhadip Goswami, Xiaofeng Liu, Satoshi Kato, Haoyuan Chen, Xuan Zhang, Megan C. Wasson, Rodrigo Maldonado, Randall Q. Snurr, Omar Farha

Version 1 posted 05 September 2019

1,224

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1

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Refine Search

13 results in Randall Snurr in Authors: Randall Snurr

High-Throughput Predictions of Metal–Organic Framework Electronic Properties: Theoretical Challenges, Graph Neural Networks, and Data Exploration

Geometry and Chemistry: Influence of Pore Functionalization on Molecular Transport and Diffusion in Solvent-Filled Zirconium Metal–Organic Frameworks

Single-Step Selective Oxidation of Methane by Iron-Oxo Species in the Metal-Organic Framework MFU-4l

Machine Learning the Quantum-Chemical Properties of Metal–Organic Frameworks for Accelerated Materials Discovery with a New Electronic Structure Database

Versatile sulfidation of a metal-organic framework via heterolytic splitting of organo sulfides at distorted Zr-nodes

Chemically reversible CO2 uptake by dendrimer-impregnated metal-organic frameworks

Photocatalytic Semi-Hydrogenation of Acetylene to Polymer-Grade Ethylene with Molecular and Metal-Organic Framework Cobaloximes

CoRE MOF DB: a curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening

Experimental and theoretical investigation of hydrogen sorption by SnO2 nanostructures in a metal-organic framework scaffold

Self-Recognizing π-π Stacking Interactions Designed for the Generation of Ultrastable Mesoporous Hydrogen-Bonded Organic Frameworks

13 results in Authors: Randall Snurr