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Theoretical and Computational Chemistry

Working Paper

Accelerated Discovery of CH4 Uptake Capacity MOFs using Bayesian Optimization

Eric Taw, Jeffrey Neaton

Version 1 posted 08 November 2021

334

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Catalysis

Working Paper

Co-design of zinc titanium nitride semiconductor towards durable photoelectrochemical applications

Ann L. Greenaway, Sijia Ke, Theodore Culman, Kevin R. Talley, John S. Mangum, Karen N. Heinselman, Ryan S. Kingsbury, Rebecca W. Smaha, Elisa M. Miller, Kristin A. Persson, John M. Gregoire, Sage R. Bauers, Jeffrey B. Neaton, Adele C. Tamboli, Andriy Zakutayev

Version 2 posted 25 March 2022

446

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Theoretical and Computational Chemistry

Working Paper

Reduced Scaling Formulation of CASPT2 Analytical Gradients Using the Supporting Subspace Method

Chenchen Song, Jeffrey B. Neaton, Todd J. Martínez

Version 1 posted 29 October 2020

437

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Theoretical and Computational Chemistry

Working Paper

An Automatic Differentiation and Diagrammatic Notation Approach for Developing Analytical Gradients of Tensor Hyper-Contracted Electronic Structure Methods

Chenchen Song, Todd J. Martínez, Jeffrey B. Neaton

Version 1 posted 25 September 2020

492

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1

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Inorganic Chemistry

Working Paper

Elucidating CO2 Chemisorption in Diamine-Appended Metal–Organic Frameworks

Alexander C. Forse, Phillip J. Milner, Jung-Hoon Lee, Halle N. Redfearn, Julia Oktawiec, Rebecca L. Siegelman, Jeffrey D. Martell, Bhavish Dinakar, Leo B. Porter-Zasada, Miguel I. Gonzalez, Jeffrey B. Neaton, Jeffrey R. Long, Jeffrey A. Reimer

Version 2 posted 30 November 2018

1,132

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Inorganic Chemistry

Working Paper

Exchange Bias in a Layered Metal–Organic Topological Spin Glass

Ryan Murphy, Lucy Darago, Michael Ziebel, Elizabeth A. Peterson, Edmond W. Zaia, Michael W. Mara, Daniel J. Lussier, David K. Shuh, Jeffrey J. Urban, Jeffrey B. Neaton, Jeffrey R. Long

Version 1 posted 23 December 2020

318

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Theoretical and Computational Chemistry

Working Paper

Equivariant Neural Networks Utilizing Molecular Clusters for Accurate Molecular Crystal Binding Energy Predictions

Ankur Gupta, Miko Stulajter, Yusuf Shaidu, Jeffrey Neaton, Wibe de Jong

Version 1 posted 01 December 2023

149

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7 results in Jeffrey Neaton in Authors: Jeffrey Neaton

Accelerated Discovery of CH4 Uptake Capacity MOFs using Bayesian Optimization

Co-design of zinc titanium nitride semiconductor towards durable photoelectrochemical applications

Reduced Scaling Formulation of CASPT2 Analytical Gradients Using the Supporting Subspace Method

An Automatic Differentiation and Diagrammatic Notation Approach for Developing Analytical Gradients of Tensor Hyper-Contracted Electronic Structure Methods

Elucidating CO2 Chemisorption in Diamine-Appended Metal–Organic Frameworks

Exchange Bias in a Layered Metal–Organic Topological Spin Glass

Equivariant Neural Networks Utilizing Molecular Clusters for Accurate Molecular Crystal Binding Energy Predictions

7 results in Authors: Jeffrey Neaton