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Theoretical and Computational Chemistry

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Lagnajit Pattanaik

4 results in Authors: Lagnajit Pattanaik

Theoretical and Computational Chemistry

Reactants, Products, and Transition States of Elementary Chemical Reactions Based on Quantum Chemistry

Colin Grambow, Lagnajit Pattanaik, William H. Green

Version 2 posted 01 April 2020

1,352

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1

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Theoretical and Computational Chemistry

Generating Transition States of Isomerization Reactions with Deep Learning

Lagnajit Pattanaik, John Ingraham, Colin Grambow, William H. Green

Version 2 posted 18 May 2020

997

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Theoretical and Computational Chemistry

Deep Learning of Activation Energies

Colin Grambow, Lagnajit Pattanaik, William H. Green

Version 1 posted 14 February 2020

663

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Theoretical and Computational Chemistry

Regio-Selectivity Prediction with a Machine-Learned Reaction Representation and On-the-Fly Quantum Mechanical Descriptors

Yanfei Guan, Connor Coley, Haoyang wu, Duminda Ranasinghe, esther heid, Thomas J. Struble, Lagnajit Pattanaik, William H. Green, Klavs F. Jensen

Version 1 posted 03 September 2020

1,262

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1

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