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ensembles

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3 results in Keywords: ensembles

Theoretical and Computational Chemistry

Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

Tim Gould, Stefano Pittalis, Leeor Kronik

Version 2 posted 13 April 2018

1,440

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Polymer Science

Calculating Pairwise Similarity of Polymer Ensembles via Earth Mover’s Distance

Jiale Shi, Dylan Walsh, Weizhong Zou, Nathan Rebello, Michael Deagen, Katharina Fransen, Xian Gao, Bradley Olsen, Debra Audus

Version 1 posted 25 September 2023

345

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Polymer Science

Generative BigSMILES: An Extension for Polymer Informatics, Computer Simulations & ML/AI

Ludwig Schneider, Dylan Walsh, Bradley Olsen, Juan de Pablo

Version 1 posted 09 August 2023

672

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2

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