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Inorganic Chemistry

Working Paper

Assessing the Performance of Approximate Density Functional Theory on 95 Experimentally Characterized Fe(II) Spin Crossover Complexes

Vyshnavi Vennelakanti, Michael Taylor, Aditya Nandy, Chenru Duan, Heather Kulik

Version 1 posted 08 May 2023

384

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Theoretical and Computational Chemistry

Working Paper

Gas-Phase and Solid-State Electronic Structure Analysis and DFT Benchmarking of HfCO

Isuru Ariyarathna, Yeongsu Cho, Chenru Duan, Heather Kulik

Version 1 posted 15 September 2023

163

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Theoretical and Computational Chemistry

Working Paper

Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets

Maria H. Rasmussen, Chenru Duan, Heather J. Kulik, Jan Halborg Jensen

Version 1 posted 08 September 2023

1,357

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2

Citations

Chemical Education

Working Paper

Large Language Models are Catalyzing Chemistry Education

Yuanqi Du, Chenru Duan, Andres Bran, Anna Sotnikova, Yi Qu, Heather Kulik, Antoine Bosselut, Jinjia Xu, Philippe Schwaller

Version 1 posted 25 June 2024

994

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Machine Learning Prediction of the Experimental Transition Temperature of Fe(II) Spin-Crossover Complexes

Vyshnavi Vennelakanti, Irem Kilic, Gianmarco Terrones, Chenru Duan, Heather Kulik

Version 1 posted 27 November 2023

322

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Catalysis

Working Paper

Computational Discovery of Codoped Single-Atom Catalysts for Methane-to-Methanol Conversion

Haojun Jia, Chenru Duan, Ilia Kevlishvili, Aditya Nandy, Mingjie Liu, Heather Kulik

Version 1 posted 17 November 2023

425

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Theoretical and Computational Chemistry

Working Paper

Generative Design of Functional Metal Complexes Utilizing the Internal Knowledge of Large Language Models

Jieyu Lu, Zhangde Song, Qiyuan Zhao, Yuanqi Du, Yirui Cao, Haojun Jia, Chenru Duan

Version 1 posted 24 October 2024

153

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Physical Chemistry

Working Paper

Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models

Qiyuan Zhao, Yunhong Han, Duo Zhang, Jiaxu Wang, Peichen Zhong, Taoyong Cui, Bangchen Yin, Yirui Cao, Haojun Jia, Chenru Duan

Version 1 posted 27 February 2025

542

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Catalysis

Working Paper

Classification of Hemilabile Ligands Using Machine Learning

Ilia Kevlishvili, Chenru Duan, Heather Kulik

Version 2 posted 18 October 2023

708

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Theoretical and Computational Chemistry

Working Paper

Accurate Multi-Objective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

Jon Paul Janet, Sahasrajit Ramesh, Chenru Duan, Heather Kulik

Version 1 posted 20 December 2019

885

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21 results in Chenru Duan in Authors: Chenru Duan

Assessing the Performance of Approximate Density Functional Theory on 95 Experimentally Characterized Fe(II) Spin Crossover Complexes

Gas-Phase and Solid-State Electronic Structure Analysis and DFT Benchmarking of HfCO

Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets

Large Language Models are Catalyzing Chemistry Education

Machine Learning Prediction of the Experimental Transition Temperature of Fe(II) Spin-Crossover Complexes

Computational Discovery of Codoped Single-Atom Catalysts for Methane-to-Methanol Conversion

Generative Design of Functional Metal Complexes Utilizing the Internal Knowledge of Large Language Models

Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models

Classification of Hemilabile Ligands Using Machine Learning

Accurate Multi-Objective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

21 results in Authors: Chenru Duan