| Formalizing Atom-typing and the Dissemination of Force Fields with Foyer C Klein, AZ Summers, MW Thompson, J Gilmer, C McCabe, ... arXiv preprint arXiv:1812.06779, 2018 | 51 | 2018 |
| Open‐source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework PT Cummings, CR Iacovella, A Ledeczi, E Jankowski, A Jayaraman, ... John Wiley & Sons, Inc., 2021 | 37 | 2021 |
| MoSDeF, a python framework enabling large-scale computational screening of soft matter: Application to chemistry-property relationships in lubricating monolayer films AZ Summers, JB Gilmer, CR Iacovella, PT Cummings, C McCabe Journal of Chemical Theory and Computation 16 (3), 1779-1793, 2020 | 36 | 2020 |
| Towards molecular simulations that are transparent, reproducible, usable by others, and extensible (TRUE) MW Thompson, JB Gilmer, RA Matsumoto, CD Quach, P Shamaprasad, ... Molecular Physics, e1742938, 2020 | 32 | 2020 |
| Open-source molecular modeling software in chemical engineering PT Cummings, JB Gilmer Current Opinion in Chemical Engineering 23, 99-105, 2019 | 12 | 2019 |
| Simulation of electron dynamics subject to intense laser fields using a time-dependent Volkov basis C Covington, D Kidd, J Gilmer, K Varga Physical Review A 95 (1), 013414, 2017 | 10 | 2017 |
| High-throughput screening of tribological properties of monolayer films using molecular dynamics and machine learning CD Quach, JB Gilmer, D Pert, A Mason-Hogans, CR Iacovella, ... The Journal of Chemical Physics 156 (15), 2022 | 9 | 2022 |
| Best Practices for Foundations in Molecular Simulations [Article v1. 0] S Prasad, DL Mobley, E Braun, HB Mayes, JI Monroe, DM Zuckerman Living Journal of Computational Molecular Science 1, 1-28, 2018 | 6 | 2018 |
| Examining the self-assembly of patchy alkane-grafted silica nanoparticles using molecular simulation NC Craven, JB Gilmer, CJ Spindel, AZ Summers, CR Iacovella, ... The Journal of Chemical Physics 154 (3), 2021 | 5 | 2021 |
| MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC B Crawford, U Timalsina, CD Quach, NC Craven, JB Gilmer, C McCabe, ... Journal of Chemical Information and Modeling 63 (4), 1218-1228, 2023 | 4 | 2023 |
| Application of Machine Learning to Accelerate High-Throughput Molecular Dynamics Screening: A Study of Tribological Properties of Monolayer Films CD Quach, J Gilmer, D Pert, A Mason-Hogans, P Cummings, C McCABE 2022 AIChE Annual Meeting, 2022 | | 2022 |
| The Molecular Simulation Design Framework (MoSDeF): New Capabilities CD Quach, J Gilmer, U Timalsina, NC Craven, C Iacovella, C McCABE, ... 2022 AIChE Annual Meeting, 2022 | | 2022 |
| Open Source Software for Transparent, Reproducible, Usable by Others, and Extensible High-Throughput Molecular Simulations JB Gilmer | | 2022 |
| Managing a High-Throughput Screening Workflow with Open-Source Software: A Study of Tribological Properties of Thin Films C Quach, J Gilmer, C Iacovella, P Cummings, C McCABE 2021 AIChE Annual Meeting, 2021 | | 2021 |
| The Molecular Simulation Design Framework (MoSDeF): New Features to Improve User Experience and Support Reproducible Molecular Simulations NC Craven, C Quach, U Timalsina, J Gilmer, R Matsumoto, ... 2021 AIChE Annual Meeting, 2021 | | 2021 |
| The Molecular Simulation Design Framework (MoSDeF) Project: A Collaboration Towards Transparent, Reproducible, Usable By Others, Extensible (TRUE) Simulations J Gilmer, C Quach, R Matsumoto, P Shamaprasad, RS DeFever, R Singh, ... 2021 AIChE Annual Meeting, 2021 | | 2021 |
| Screening of Organic Photovoltaic Morphologies Enabled By Mosdef Tools, Continuous Integration, and Test-Driven Development. J Fothergill, C Jones, M Jones, M Henry, J Gilmer, RS DeFever, E Maginn, ... 2021 AIChE Annual Meeting, 2021 | | 2021 |
| Gmso: A Flexible, Python-Based Representation of Chemical Topologies for Molecular Simulation C Quach, MW Thompson, U Timalsina, J Gilmer, R Matsumoto, ... 2020 Virtual AIChE Annual Meeting, 2020 | | 2020 |
| Investigating the Tribological Properties of Monolayer Films through High-Throughput Screening and Machine Learning C Quach, J Gilmer, S Dubose, C Iacovella, P Cummings, C McCabe 2020 Virtual AIChE Annual Meeting, 2020 | | 2020 |
| Examination of the Relationships between Terminal Group Chemistry and Tribological Properties in Monolayer Films through Molecular Dynamics Screening C Iacovella, AZ Summers, J Gilmer, P Cummings, C McCabe 2019 AIChE Annual Meeting, 2019 | | 2019 |
