| Fabrication of micro/nano structures on metals by femtosecond laser micromachining KMT Ahmmed, C Grambow, AM Kietzig Micromachines 5 (4), 1219-1253, 2014 | 490 | 2014 |
| Reaction mechanism generator v3. 0: advances in automatic mechanism generation M Liu, A Grinberg Dana, MS Johnson, MJ Goldman, A Jocher, AM Payne, ... Journal of Chemical Information and Modeling 61 (6), 2686-2696, 2021 | 256 | 2021 |
| Evaluating scalable uncertainty estimation methods for deep learning-based molecular property prediction G Scalia, CA Grambow, B Pernici, YP Li, WH Green Journal of chemical information and modeling 60 (6), 2697-2717, 2020 | 213 | 2020 |
| Deep learning of activation energies CA Grambow, L Pattanaik, WH Green The journal of physical chemistry letters 11 (8), 2992-2997, 2020 | 158 | 2020 |
| Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry CA Grambow, L Pattanaik, WH Green Scientific data 7 (1), 137, 2020 | 134 | 2020 |
| Unimolecular reaction pathways of a γ-ketohydroperoxide from combined application of automated reaction discovery methods CA Grambow, A Jamal, YP Li, WH Green, J Zádor, YV Suleimanov Journal of the American Chemical Society 140 (3), 1035-1048, 2018 | 112 | 2018 |
| Accurate thermochemistry with small data sets: A bond additivity correction and transfer learning approach CA Grambow, YP Li, WH Green The Journal of Physical Chemistry A 123 (27), 5826-5835, 2019 | 103 | 2019 |
| RMG database for chemical property prediction MS Johnson, X Dong, A Grinberg Dana, Y Chung, D Farina Jr, RJ Gillis, ... Journal of Chemical Information and Modeling 62 (20), 4906-4915, 2022 | 87 | 2022 |
| Self-evolving machine: A continuously improving model for molecular thermochemistry YP Li, K Han, CA Grambow, WH Green The Journal of Physical Chemistry A 123 (10), 2142-2152, 2019 | 63 | 2019 |
| Generating transition states of isomerization reactions with deep learning L Pattanaik, JB Ingraham, CA Grambow, WH Green Physical Chemistry Chemical Physics 22 (41), 23618-23626, 2020 | 60 | 2020 |
| An extended group additivity method for polycyclic thermochemistry estimation K Han, A Jamal, CA Grambow, ZJ Buras, WH Green International Journal of Chemical Kinetics 50 (4), 294-303, 2018 | 39 | 2018 |
| Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software AG Dana, MS Johnson, JW Allen, S Sharma, S Raman, M Liu, CW Gao, ... International Journal of Chemical Kinetics 55 (6), 300-323, 2023 | 37 | 2023 |
| Fabrication of micro/nano structures on metals by femtosecond laser micromachining, Micromachines. 5 (2014) 1219–1253 KMT Ahmmed, C Grambow, AM Kietzig Doi 10, 3390, 0 | 16 | |
| In-domain pre-training improves clinical note generation from doctor-patient conversations C Grambow, L Zhang, T Schaaf Proceedings of the First Workshop on Natural Language Generation in …, 2022 | 11 | 2022 |
| CREMP: Conformer-rotamer ensembles of macrocyclic peptides for machine learning CA Grambow, H Weir, CN Cunningham, T Biancalani, KV Chuang Scientific Data 11 (1), 859, 2024 | 6 | 2024 |
| Arc-automated rate calculator, version 1.1. 0 AG Dana, D Ranasinghe, H Wu, C Grambow, X Dong, M Johnson, ... DOI: 10.5281/zenodo 3356849, 2019 | 6 | 2019 |
| Toward Accurate Quantum Mechanical Thermochemistry:(1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions H Wu, AM Payne, HW Pang, A Menon, CA Grambow, DS Ranasinghe, ... The Journal of Physical Chemistry A, 2024 | 5 | 2024 |
| Anne-Marie Kietzig Fabrication of Micro KMT Ahmmed, C Grambow Nano Structures on Metals by Femtosecond Laser Micromachining, 1219-1253, 2014 | 5 | 2014 |
| RINGER: Rapid Conformer Generation for Macrocycles with Sequence-Conditioned Internal Coordinate Diffusion CA Grambow, H Weir, NL Diamant, AM Tseng, T Biancalani, G Scalia, ... arXiv preprint arXiv:2305.19800, 2023 | 3 | 2023 |
| Virtual issue on new tools and methods in physical chemistry research AB McCoy The Journal of Physical Chemistry A 124 (22), 4323-4324, 2020 | 2 | 2020 |
William H. GreenHoyt C. Hottel Professor of Chemical Engineering, MITAdresse e-mail validée de mit.edu
