Year |
Citation |
Score |
2022 |
Johnson MS, Dong X, Grinberg Dana A, Chung Y, Farina D, Gillis RJ, Liu M, Yee NW, Blondal K, Mazeau E, Grambow CA, Payne AM, Spiekermann KA, Pang HW, Goldsmith CF, et al. RMG Database for Chemical Property Prediction. Journal of Chemical Information and Modeling. PMID 36222558 DOI: 10.1021/acs.jcim.2c00965 |
0.685 |
|
2021 |
Liu M, Grinberg Dana A, Johnson MS, Goldman MJ, Jocher A, Payne AM, Grambow CA, Han K, Yee NW, Mazeau EJ, Blondal K, West RH, Goldsmith CF, Green WH. Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation. Journal of Chemical Information and Modeling. PMID 34048230 DOI: 10.1021/acs.jcim.0c01480 |
0.652 |
|
2020 |
Pattanaik L, Ingraham JB, Grambow CA, Green WH. Generating transition states of isomerization reactions with deep learning. Physical Chemistry Chemical Physics : Pccp. 22: 23618-23626. PMID 33112304 DOI: 10.1039/d0cp04670a |
0.782 |
|
2020 |
Grambow CA, Pattanaik L, Green WH. Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry. Scientific Data. 7: 137. PMID 32385318 DOI: 10.1038/S41597-020-0460-4 |
0.789 |
|
2020 |
Scalia G, Grambow CA, Pernici B, Li YP, Green WH. Evaluating Scalable Uncertainty Estimation Methods for Deep Learning Based Molecular Property Prediction. Journal of Chemical Information and Modeling. PMID 32243154 DOI: 10.1021/Acs.Jcim.9B00975 |
0.771 |
|
2020 |
Grambow CA, Pattanaik L, Green WH. Deep Learning of Activation Energies. The Journal of Physical Chemistry Letters. 2992-2997. PMID 32216310 DOI: 10.1021/Acs.Jpclett.0C00500 |
0.809 |
|
2019 |
Grambow CA, Li YP, Green WH. Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach. The Journal of Physical Chemistry. A. PMID 31246465 DOI: 10.1021/Acs.Jpca.9B04195 |
0.801 |
|
2019 |
Li YP, Han K, Grambow CA, Green WH. Self-Evolving Machine: A Continuously Improving Model for Molecular Thermochemistry. The Journal of Physical Chemistry. A. PMID 30758953 DOI: 10.1021/Acs.Jpca.8B10789 |
0.75 |
|
2018 |
Han K, Jamal A, Grambow CA, Buras ZJ, Green WH. An Extended Group Additivity Method for Polycyclic Thermochemistry Estimation International Journal of Chemical Kinetics. 50: 294-303. DOI: 10.1002/Kin.21158 |
0.73 |
|
2017 |
Grambow CA, Jamal A, Li YP, Green WH, Zádor J, Suleimanov YV. Unimolecular Reaction Pathways of a γ-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods. Journal of the American Chemical Society. PMID 29271202 DOI: 10.1021/Jacs.7B11009 |
0.793 |
|
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