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Identifying promising metal–organic frameworks for heterogeneous catalysis via high‐throughput periodic density functional theory

Journal of computational chemistry, 2019-05, Vol.40 (12), p.1305-1318

2019

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Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

Crystal growth & design, 2019-11, Vol.19 (11), p.6682-6697

2019

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Realizing the data-driven, computational discovery of metal-organic framework catalysts

Current opinion in chemical engineering, 2022-03, Vol.35, p.100760, Article 100760

2022

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Structured information extraction from scientific text with large language models

Nature communications, 2024-02, Vol.15 (1), p.1418-1418, Article 1418

2024

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High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration

npj computational materials, 2022-05, Vol.8 (1), p.1-10, Article 112

2022

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Supramolecular Porous Assemblies of Atomically Precise Catalytically Active Cerium-Based Clusters

Chemistry of materials, 2020-10, Vol.32 (19), p.8522-8529

2020

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Correlations, trends and potential biases among publicly accessible web-based student evaluations of teaching: a large-scale study of RateMyProfessors.com data

Assessment and evaluation in higher education, 2018-01, Vol.43 (1), p.31-44

Rosen, Andrew S.

2018

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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

Journal of the American Chemical Society, 2020-03, Vol.142 (9), p.4317-4328

2020

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

npj computational materials, 2022-09, Vol.8 (1), p.1-11, Article 195

2022

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Structure–Activity Relationships That Identify Metal–Organic Framework Catalysts for Methane Activation

ACS catalysis, 2019-04, Vol.9 (4), p.3576-3587

2019

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Free-atom-like d states beyond the dilute limit of single-atom alloys

Chemical science (Cambridge), 2023-02, Vol.14 (6), p.153-1511

2023

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Tetrazine‐Linked Covalent Organic Frameworks With Acid Sensing and Photocatalytic Activity

Advanced materials (Weinheim), 2024-04, Vol.36 (14), p.e2311042-n/a

2024

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Fine-Tuning a Robust Metal–Organic Framework toward Enhanced Clean Energy Gas Storage

Journal of the American Chemical Society, 2021-11, Vol.143 (45), p.18838-18843

2021

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Tuning the Redox Activity of Metal-Organic Frameworks for Enhanced, Selective O 2 Binding: Design Rules and Ambient Temperature O 2 Chemisorption in a Cobalt-Triazolate Framework

Journal of the American Chemical Society, 2020-03, Vol.142 (9), p.4317-4328

2020

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Comparing GGA, GGA+U, and meta-GGA functionals for redox-dependent binding at open metal sites in metal–organic frameworks

The Journal of chemical physics, 2020-06, Vol.152 (22), p.224101-224101

2020

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High‐Valent Metal–Oxo Species at the Nodes of Metal–Triazolate Frameworks: The Effects of Ligand Exchange and Two‐State Reactivity for C−H Bond Activation

Angewandte Chemie (International ed.), 2020-10, Vol.59 (44), p.19494-19502

International ed. in English, 2020

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Exploring mechanistic routes for light alkane oxidation with an iron-triazolate metal-organic framework

Physical chemistry chemical physics : PCCP, 2022-04, Vol.24 (14), p.8129-8141

2022

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Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery

Matter, 2021-05, Vol.4 (5), p.1578-1597

2021

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Comprehensive Phase Diagrams of MoS2 Edge Sites Using Dispersion-Corrected DFT Free Energy Calculations

Journal of physical chemistry. C, 2018-07, Vol.122 (27), p.15318-15329

2018

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A detailed combined experimental and theoretical study on dimethyl ether/propane blended oxidation

Combustion and flame, 2016-06, Vol.168, p.310-330

2016

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Zr6O8 Node-Catalyzed Butene Hydrogenation and Isomerization in the Metal–Organic Framework NU-1000

ACS catalysis, 2020-12, Vol.10 (24), p.14959-14970

2020

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Evidence of a Uranium‐Paddlewheel Node in a Catecholate‐Based Metal–Organic Framework

Angewandte Chemie International Edition, 2023-07, Vol.62 (29), p.e202305526-n/a

International ed. in English, 2023

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An Ecosystem for Digital Reticular Chemistry

ACS central science, 2023-04, Vol.9 (4), p.563-581

2023

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High‐Valent Metal–Oxo Species at the Nodes of Metal–Triazolate Frameworks: The Effects of Ligand Exchange and Two‐State Reactivity for C−H Bond Activation

Angewandte Chemie, 2020-10, Vol.132 (44), p.19662-19670

2020

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Evidence of a Uranium‐Paddlewheel Node in a Catecholate‐Based Metal–Organic Framework

Angewandte Chemie, 2023-07, Vol.135 (29), p.n/a

2023

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Identifying promising metal–organic frameworks for heterogeneous catalysis via high‐throughput periodic density functional theory

Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

Realizing the data-driven, computational discovery of metal-organic framework catalysts

Structured information extraction from scientific text with large language models

High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration

Supramolecular Porous Assemblies of Atomically Precise Catalytically Active Cerium-Based Clusters

Correlations, trends and potential biases among publicly accessible web-based student evaluations of teaching: a large-scale study of RateMyProfessors.com data

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

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

Structure–Activity Relationships That Identify Metal–Organic Framework Catalysts for Methane Activation

Free-atom-like d states beyond the dilute limit of single-atom alloys

Tetrazine‐Linked Covalent Organic Frameworks With Acid Sensing and Photocatalytic Activity

Fine-Tuning a Robust Metal–Organic Framework toward Enhanced Clean Energy Gas Storage

Tuning the Redox Activity of Metal-Organic Frameworks for Enhanced, Selective O 2 Binding: Design Rules and Ambient Temperature O 2 Chemisorption in a Cobalt-Triazolate Framework

Comparing GGA, GGA+U, and meta-GGA functionals for redox-dependent binding at open metal sites in metal–organic frameworks

High‐Valent Metal–Oxo Species at the Nodes of Metal–Triazolate Frameworks: The Effects of Ligand Exchange and Two‐State Reactivity for C−H Bond Activation

Exploring mechanistic routes for light alkane oxidation with an iron-triazolate metal-organic framework

Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery

Comprehensive Phase Diagrams of MoS2 Edge Sites Using Dispersion-Corrected DFT Free Energy Calculations

A detailed combined experimental and theoretical study on dimethyl ether/propane blended oxidation

Zr6O8 Node-Catalyzed Butene Hydrogenation and Isomerization in the Metal–Organic Framework NU-1000

Evidence of a Uranium‐Paddlewheel Node in a Catecholate‐Based Metal–Organic Framework

An Ecosystem for Digital Reticular Chemistry

High‐Valent Metal–Oxo Species at the Nodes of Metal–Triazolate Frameworks: The Effects of Ligand Exchange and Two‐State Reactivity for C−H Bond Activation

Evidence of a Uranium‐Paddlewheel Node in a Catecholate‐Based Metal–Organic Framework

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