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4 results in Authors: Justin Notestein

Theoretical and Computational Chemistry

Tuning the Redox Activity of Metal−Organic Frameworks for Enhanced, Selective O₂ Binding: Design Rules and Ambient Temperature O₂ Chemisorption in a Cobalt−Triazolate Framework

Andrew Rosen, M. Rasel Mian, Timur Islamoglu, Haoyuan Chen, Omar Farha, Justin Notestein, Randall Q. Snurr

Version 2 posted 20 January 2020

1,453

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Theoretical and Computational Chemistry

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

2,296

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4

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Theoretical and Computational Chemistry

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

695

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2

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Inorganic Chemistry

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 1 posted 12 December 2023

193

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