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Organic Chemistry

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Theoretical and Computational Chemistry

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Nicholas Lubbers

5 results in Authors: Nicholas Lubbers

Physical Chemistry

Predicting Phosphorescence Energies and Inferring Wavefunction Localization with Machine Learning

Andrew E. Sifain, Levi Lystrom, Richard A. Messerly, Justin Smith, Benjamin Nebgen, Kipton Barros, Sergei Tretiak, Nicholas Lubbers, Brendan J. Gifford

611

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Theoretical and Computational Chemistry

Discovering a Transferable Charge Assignment Model Using Machine Learning

Andrew E. Sifain, Nicholas Lubbers, Benjamin T. Nebgen, Justin S. Smith, Andrey Y. Lokhov, Olexandr Isayev, Adrian E. Roitberg, Kipton Barros, Sergei Tretiak

1,356

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Theoretical and Computational Chemistry

The ANI-1ccx and ANI-1x Data Sets, Coupled-Cluster and Density Functional Theory Properties for Molecules

Justin S. Smith, Roman Zubatyuk, Benjamin T. Nebgen, Nicholas Lubbers, Kipton Barros, Adrian Roitberg, Olexandr Isayev, Sergei Tretiak

1,701

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Theoretical and Computational Chemistry

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

Justin S Smith, Benjamin T. Nebgen, Roman Zubatyuk, Nicholas Lubbers, Christian Devereux, Kipton Barros, Sergei Tretiak, Olexandr Isayev, Adrian Roitberg

4,191

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3

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Theoretical and Computational Chemistry

Exploring the frontiers of chemistry with a general reactive machine learning potential

SHUHAO ZHANG, Małgorzata Makoś, Ryan Jadrich, Elfi Kraka, Kipton Barros, Benjamin Nebgen, Sergei Tretiak, Olexandr Isayev, Nicholas Lubbers, Richard Messerly, Justin Smith

877

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