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Inorganic Chemistry

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multireference character

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5 results in Keywords: multireference character

Theoretical and Computational Chemistry

Data-Driven Approaches Can Overcome Limitations in Multireference Diagnostics

Chenru Duan, Fang Liu, Aditya Nandy, Heather Kulik

Version 1 posted 13 April 2020

955

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Theoretical and Computational Chemistry

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

Semi-Supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost

Chenru Duan, Fang Liu, Aditya Nandy, Heather Kulik

Version 1 posted 02 July 2020

843

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Theoretical and Computational Chemistry

Revealing the Nature of Electron Correlation in Transition Metal Complexes with Symmetry-Breaking and Chemical Intuition

James Shee, Matthias Loipersberger, Diptarka Hait, Joonho Lee, Martin Head-Gordon

Version 1 posted 17 February 2021

428

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Materials Chemistry

DFT-based Multireference Diagnostics in the Solid State: Focusing on Metal-organic Frameworks

Yeongsu Cho, Aditya Nandy, Chenru Duan, Heather Kulik

Version 1 posted 29 August 2022

420

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