Colin Grambow - Publications

Affiliations: 
Chemical Engineering Massachusetts Institute of Technology, Cambridge, MA, United States 

11 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Wu H, Payne AM, Pang HW, Menon A, Grambow CA, Ranasinghe DS, Dong X, Grinberg Dana A, Green WH. Toward Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions. The Journal of Physical Chemistry. A. PMID 38752854 DOI: 10.1021/acs.jpca.4c00949  0.341
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  0.687
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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