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Examining the self-assembly of patchy alkane-grafted silica nanoparticles using molecular simulation.
J Chem Phys. 2021 Jan 21;154(3):034903. doi: 10.1063/5.0032658.
J Chem Phys. 2021.
PMID: 33499609
MoSDeF, a Python Framework Enabling Large-Scale Computational Screening of Soft Matter: Application to Chemistry-Property Relationships in Lubricating Monolayer Films.
Summers AZ, Gilmer JB, Iacovella CR, Cummings PT, McCabe C.
Summers AZ, et al. Among authors: gilmer jb.
J Chem Theory Comput. 2020 Mar 10;16(3):1779-1793. doi: 10.1021/acs.jctc.9b01183. Epub 2020 Mar 2.
J Chem Theory Comput. 2020.
PMID: 32004433
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Towards Molecular Simulations that are Transparent, Reproducible, Usable By Others, and Extensible (TRUE).
Thompson MW, Gilmer JB, Matsumoto RA, Quach CD, Shamaprasad P, Yang AH, Iacovella CR, Cabe CM, Cummings PT.
Thompson MW, et al. Among authors: gilmer jb.
Mol Phys. 2020;118(9-10):e1742938. doi: 10.1080/00268976.2020.1742938. Epub 2020 Apr 8.
Mol Phys. 2020.
PMID: 33100401
Free PMC article.
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High-throughput screening of tribological properties of monolayer films using molecular dynamics and machine learning.
Quach CD, Gilmer JB, Pert D, Mason-Hogans A, Iacovella CR, Cummings PT, McCabe C.
Quach CD, et al. Among authors: gilmer jb.
J Chem Phys. 2022 Apr 21;156(15):154902. doi: 10.1063/5.0080838.
J Chem Phys. 2022.
PMID: 35459321
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MoSDeF-GOMC: Python Software for the Creation of Scientific Workflows for the Monte Carlo Simulation Engine GOMC.
Crawford B, Timalsina U, Quach CD, Craven NC, Gilmer JB, McCabe C, Cummings PT, Potoff JJ.
Crawford B, et al. Among authors: gilmer jb.
J Chem Inf Model. 2023 Feb 27;63(4):1218-1228. doi: 10.1021/acs.jcim.2c01498. Epub 2023 Feb 15.
J Chem Inf Model. 2023.
PMID: 36791286
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Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error.
Faber FA, Hutchison L, Huang B, Gilmer J, Schoenholz SS, Dahl GE, Vinyals O, Kearnes S, Riley PF, von Lilienfeld OA.
Faber FA, et al.
J Chem Theory Comput. 2017 Nov 14;13(11):5255-5264. doi: 10.1021/acs.jctc.7b00577. Epub 2017 Oct 10.
J Chem Theory Comput. 2017.
PMID: 28926232
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Best Practices for Foundations in Molecular Simulations [Article v1.0].
Braun E, Gilmer J, Mayes HB, Mobley DL, Monroe JI, Prasad S, Zuckerman DM.
Braun E, et al.
Living J Comput Mol Sci. 2019;1(1):5957. doi: 10.33011/livecoms.1.1.5957. Epub 2018 Nov 29.
Living J Comput Mol Sci. 2019.
PMID: 31788666
Free PMC article.
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A mobile-optimized artificial intelligence system for gestational age and fetal malpresentation assessment.
Gomes RG, Vwalika B, Lee C, Willis A, Sieniek M, Price JT, Chen C, Kasaro MP, Taylor JA, Stringer EM, McKinney SM, Sindano N, Dahl GE, Goodnight W 3rd, Gilmer J, Chi BH, Lau C, Spitz T, Saensuksopa T, Liu K, Tiyasirichokchai T, Wong J, Pilgrim R, Uddin A, Corrado G, Peng L, Chou K, Tse D, Stringer JSA, Shetty S.
Gomes RG, et al.
Commun Med (Lond). 2022 Oct 11;2:128. doi: 10.1038/s43856-022-00194-5. eCollection 2022.
Commun Med (Lond). 2022.
PMID: 36249461
Free PMC article.
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