| Reaction coordinate of incipient methane clathrate hydrate nucleation BC Barnes, BC Knott, GT Beckham, DT Wu, AK Sum The Journal of Physical Chemistry B 118 (46), 13236-13243, 2014 | 100 | 2014 |
| Advances in molecular simulations of clathrate hydrates BC Barnes, AK Sum Current Opinion in Chemical Engineering 2 (2), 184-190, 2013 | 76 | 2013 |
| A coarse-grain force field for RDX: Density dependent and energy conserving JD Moore, BC Barnes, S Izvekov, M Lísal, MS Sellers, DCE Taylor, ... The Journal of Chemical Physics 144 (10), 2016 | 74 | 2016 |
| Nucleation rate analysis of methane hydrate from molecular dynamics simulations D Yuhara, BC Barnes, D Suh, BC Knott, GT Beckham, K Yasuoka, DT Wu, ... Faraday discussions 179, 463-474, 2015 | 71 | 2015 |
| Data augmentation and pretraining for template-based retrosynthetic prediction in computer-aided synthesis planning ME Fortunato, CW Coley, BC Barnes, KF Jensen Journal of chemical information and modeling 60 (7), 3398-3407, 2020 | 69 | 2020 |
| Two-component order parameter for quantifying clathrate hydrate nucleation and growth BC Barnes, GT Beckham, DT Wu, AK Sum The Journal of chemical physics 140 (16), 2014 | 66 | 2014 |
| Prediction of energetic material properties from electronic structure using 3D convolutional neural networks AD Casey, SF Son, I Bilionis, BC Barnes Journal of Chemical Information and Modeling 60 (10), 4457-4473, 2020 | 48 | 2020 |
| Structure, thermodynamics, and solubility in tetromino fluids BC Barnes, DW Siderius, LD Gelb Langmuir 25 (12), 6702-6716, 2009 | 48 | 2009 |
| Investigations of the 9, 10-diphenylacridyl radical as an isostructural dopant for the molecular semiconductor 9, 10-diphenylanthracene TP Vaid, AK Lytton-Jean, BC Barnes Chemistry of materials 15 (22), 4292-4299, 2003 | 44 | 2003 |
| Accelerated scale-bridging through adaptive surrogate model evaluation KW Leiter, BC Barnes, R Becker, J Knap Journal of computational science 27, 91-106, 2018 | 32 | 2018 |
| Molecular dynamics simulations of the formation of ethane clathrate hydrates DT Wilson, BC Barnes, DT Wu, AK Sum Fluid Phase Equilibria 413, 229-234, 2016 | 27 | 2016 |
| Machine learning of energetic material properties BC Barnes, DC Elton, Z Boukouvalas, DCE Taylor, WD Mattson, MD Fuge, ... arXiv preprint arXiv:1807.06156, 2018 | 25 | 2018 |
| Voronoi tessellation analysis of clathrate hydrates SN Chakraborty, EM Grzelak, BC Barnes, DT Wu, AK Sum The Journal of Physical Chemistry C 116 (37), 20040-20046, 2012 | 24 | 2012 |
| Building chemical property models for energetic materials from small datasets using a transfer learning approach JL Lansford, BC Barnes, BM Rice, KF Jensen Journal of Chemical Information and Modeling 62 (22), 5397-5410, 2022 | 23 | 2022 |
| Forging of hierarchical multiscale capabilities for simulation of energetic materials BC Barnes, KW Leiter, JP Larentzos, JK Brennan Propellants, Explosives, Pyrotechnics 45 (2), 177-195, 2020 | 18 | 2020 |
| Observation of interstitial molecular hydrogen in clathrate hydrates RG Grim, BC Barnes, PG Lafond, WA Kockelmann, DA Keen, AK Soper, ... Angewandte Chemie International Edition 53 (40), 10710-10713, 2014 | 18 | 2014 |
| Deep learning for energetic material detonation performance BC Barnes AIP Conference Proceedings 2272 (1), 2020 | 14 | 2020 |
| Toward a predictive hierarchical multiscale modeling approach for energetic materials BC Barnes, JK Brennan, EFC Byrd, S Izvekov, JP Larentzos, BM Rice Computational Approaches for Chemistry Under Extreme Conditions, 229-282, 2019 | 14 | 2019 |
| LAMMPS integrated materials engine (LIME) for efficient automation of particle-based simulations: application to equation of state generation BC Barnes, KW Leiter, R Becker, J Knap, JK Brennan Modelling and Simulation in Materials Science and Engineering 25 (5), 055006, 2017 | 14 | 2017 |
| Locally Optimizable Joint Embedding Framework to Design Nitrogen‐rich Molecules that are Similar but Improved S Balakrishnan, FG VanGessel, Z Boukouvalas, BC Barnes, MD Fuge, ... Molecular Informatics 40 (7), 2100011, 2021 | 9 | 2021 |
