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Materials Science

Working Paper

Improving Gas Adsorption Modeling for MOFs by Local Calibration of Hubbard U Parameters

Yeongsu Cho, Heather Kulik

Version 1 posted 02 February 2024

233

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Theoretical and Computational Chemistry

Working Paper

Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal Chemistry

Fang Liu, Heather Kulik

Version 1 posted 06 September 2019

813

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Theoretical and Computational Chemistry

Working Paper

A Quantitative Uncertainty Metric Controls Error in Neural Network-Driven Chemical Discovery

Jon Paul Janet, Chenru Duan, Tzuhsiung Yang, Aditya Nandy, Heather Kulik

Version 2 posted 15 May 2019

1,764

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1

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Theoretical and Computational Chemistry

Working Paper

Rapid Detection of Strong Correlation with Machine Learning for Transition Metal Complex High-Throughput Screening

Fang Liu, Chenru Duan, Heather Kulik

Version 2 posted 27 July 2020

1,136

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Theoretical and Computational Chemistry

Working Paper

Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

Chenru Duan, Jon Paul Janet, Fang Liu, Aditya Nandy, Heather Kulik

Version 1 posted 23 January 2019

1,339

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Theoretical and Computational Chemistry

Working Paper

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

Aditya Nandy, Chenru Duan, Jon Paul Janet, Stefan Gugler, Heather Kulik

Version 1 posted 21 August 2018

1,103

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1

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Catalysis

Working Paper

New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts

Aditya Nandy, Chenru Duan, Conrad Goffinet, Heather Kulik

Version 1 posted 25 February 2022

439

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1

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Theoretical and Computational Chemistry

Working Paper

TMtopo Dataset — Quantum Geometries and Density Topology for 1.1k Transition Metal Complexes

Filipe Teixeira, Edgar Silva-Santos, M. Natália D. S. Cordeiro

Version 1 posted 25 February 2021

283

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Theoretical and Computational Chemistry

Working Paper

Deep Mind 21 functional does not extrapolate to transition metal chemistry

Heng Zhao, Tim Gould, Stefan Vuckovic

Version 1 posted 29 February 2024

467

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Theoretical and Computational Chemistry

Working Paper

Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga4L6–12 Nanocage

Clorice Reinhardt, Melissa Manetsch, Wanlu Li, Teresa Head-Gordon, Heather Kulik

Version 1 posted 22 May 2024

183

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10 results in Transition metal chemistry in Keywords: Transition metal chemistry

Improving Gas Adsorption Modeling for MOFs by Local Calibration of Hubbard U Parameters

Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal Chemistry

A Quantitative Uncertainty Metric Controls Error in Neural Network-Driven Chemical Discovery

Rapid Detection of Strong Correlation with Machine Learning for Transition Metal Complex High-Throughput Screening

Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts

TMtopo Dataset — Quantum Geometries and Density Topology for 1.1k Transition Metal Complexes

Deep Mind 21 functional does not extrapolate to transition metal chemistry

Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga4L6–12 Nanocage

10 results in Keywords: Transition metal chemistry