Lagnajit Pattanaik

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Publications (18)

• ConfSolv: Prediction of Solute Conformer-Free Energies across a Range of Solvents
  The Journal of Physical Chemistry B 2023 DOI: 10.1021/acs.jpcb.3c05904
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• Comment on ‘Physics-based representations for machine learning properties of chemical reactions’
  Machine Learning: Science and Technology 2023 DOI: 10.1088/2632-2153/acee42
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• High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions
  Scientific Data 2022 DOI: 10.1038/s41597-022-01529-6
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• Fast Predictions of Reaction Barrier Heights: Toward Coupled-Cluster Accuracy
  The Journal of Physical Chemistry A 2022 DOI: 10.1021/acs.jpca.2c02614
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• Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors
  Chemical Science 2021 DOI: 10.1039/D0SC04823B
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• Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry
  Scientific Data 2020 DOI: 10.1038/s41597-020-0460-4
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• Generating transition states of isomerization reactions with deep learning
  Physical Chemistry Chemical Physics 2020 DOI: 10.1039/D0CP04670A
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• Deep Learning of Activation Energies
  2020 DOI: 10.26434/chemrxiv.11852166.v1
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• Deep Learning of Activation Energies
  2020 DOI: 10.26434/chemrxiv.11852166
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• Reactants, Products, and Transition States of Elementary Chemical Reactions Based on Quantum Chemistry
  2020 DOI: 10.26434/chemrxiv.11400240.v2
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