Lagnajit Pattanaik
Affiliations: | 2022 | Department of Chemical Engineering | Massachusetts Institute of Technology, Cambridge, MA, United States |
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| Pattanaik L, Menon A, Settels V, et al. (2023) ConfSolv: Prediction of Solute Conformer-Free Energies across a Range of Solvents. The Journal of Physical Chemistry. B |
| Spiekermann K, Pattanaik L, Green WH. (2022) High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions. Scientific Data. 9: 417 |
| Spiekermann KA, Pattanaik L, Green WH. (2022) Fast Predictions of Reaction Barrier Heights: Toward Coupled-Cluster Accuracy. The Journal of Physical Chemistry. A |
| Guan Y, Coley CW, Wu H, et al. (2020) Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors. Chemical Science. 12: 2198-2208 |
| Pattanaik L, Ingraham JB, Grambow CA, et al. (2020) Generating transition states of isomerization reactions with deep learning. Physical Chemistry Chemical Physics : Pccp. 22: 23618-23626 |
| Grambow CA, Pattanaik L, Green WH. (2020) Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry. Scientific Data. 7: 137 |
| Grambow CA, Pattanaik L, Green WH. (2020) Deep Learning of Activation Energies. The Journal of Physical Chemistry Letters. 2992-2997 |