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Theoretical and Computational Chemistry

Working Paper

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

1,519

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Materials Chemistry

Working Paper

An ecosystem for digital reticular chemistry

Kevin Maik Jablonka, Andrew S. Rosen, Aditi S. Krishnapriyan, Berend Smit

Version 1 posted 01 September 2022

791

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1

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Materials Science

Working Paper

A flexible and scalable scheme for mixing computed formation energies from different levels of theory

Ryan Kingsbury, Andrew S. Rosen, Ayush S. Gupta, Jason Munro, Shyue Ping Ong, Anubhav Jain, Shyam Dwaraknath, Matthew K. Horton, Kristin A. Persson

Version 1 posted 04 March 2022

457

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1

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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

2,382

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5

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Catalysis

Working Paper

Free-Atom-Like d States Beyond the Dilute Limit of Single-Atom Alloys

Andrew Rosen, Sudarshan Vijay, Kristin Persson

Version 2 posted 27 September 2022

495

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1

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Theoretical and Computational Chemistry

Working Paper

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

733

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2

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6 results in Andrew Rosen in Authors: Andrew Rosen

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

An ecosystem for digital reticular chemistry

A flexible and scalable scheme for mixing computed formation energies from different levels of theory

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

Free-Atom-Like d States Beyond the Dilute Limit of Single-Atom Alloys

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

6 results in Authors: Andrew Rosen

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