Halls MD - Search Results

1

Nanoscale Simulation of Plastic Contaminants Migration in Packaging Materials and Potential Leaching into Model Food Fluids.

Mileo PGM, Krauter CM, Sanders JM, Coscia BJ, Browning AR, Halls MD. Mileo PGM, et al. Among authors: halls md. Langmuir. 2024 Jun 18;40(24):12475-12487. doi: 10.1021/acs.langmuir.4c00859. Epub 2024 Jun 7. Langmuir. 2024. PMID: 38847174

2

Characterizing moisture uptake and plasticization effects of water on amorphous amylose starch models using molecular dynamics methods.

Sanders JM, Misra M, Mustard TJL, Giesen DJ, Zhang T, Shelley J, Halls MD. Sanders JM, et al. Among authors: halls md. Carbohydr Polym. 2021 Jan 15;252:117161. doi: 10.1016/j.carbpol.2020.117161. Epub 2020 Oct 2. Carbohydr Polym. 2021. PMID: 33183612 Free article.

3

Shearing friction behaviour of synthetic polymers compared to a functionalized polysaccharide on biomimetic surfaces: models for the prediction of performance of eco-designed formulations.

Coscia BJ, Shelley JC, Browning AR, Sanders JM, Chaudret R, Rozot R, Léonforte F, Halls MD, Luengo GS. Coscia BJ, et al. Among authors: halls md. Phys Chem Chem Phys. 2023 Jan 18;25(3):1768-1780. doi: 10.1039/d2cp05465e. Phys Chem Chem Phys. 2023. PMID: 36597804

4

Exploring the Effects of Wetting and Free Fatty Acid Deposition on an Atomistic Hair Fiber Surface Model Incorporating Keratin-Associated Protein 5-1.

Sanders JM, Coscia BJ, Fonari A, Misra M, Mileo PGM, Giesen DJ, Browning AR, Halls MD. Sanders JM, et al. Among authors: halls md. Langmuir. 2023 Apr 18;39(15):5263-5274. doi: 10.1021/acs.langmuir.2c03063. Epub 2023 Apr 4. Langmuir. 2023. PMID: 37014946

5

Molecular-Scale Exploration of Mechanical Properties and Interactions of Poly(lactic acid) with Cellulose and Chitin.

Mileo PGM, Krauter CM, Sanders JM, Browning AR, Halls MD. Mileo PGM, et al. Among authors: halls md. ACS Omega. 2023 Oct 31;8(45):42417-42428. doi: 10.1021/acsomega.3c04880. eCollection 2023 Nov 14. ACS Omega. 2023. PMID: 38024724 Free PMC article.

6

Design of Organic Electronic Materials With a Goal-Directed Generative Model Powered by Deep Neural Networks and High-Throughput Molecular Simulations.

Kwak HS, An Y, Giesen DJ, Hughes TF, Brown CT, Leswing K, Abroshan H, Halls MD. Kwak HS, et al. Among authors: halls md. Front Chem. 2022 Jan 17;9:800370. doi: 10.3389/fchem.2021.800370. eCollection 2021. Front Chem. 2022. PMID: 35111730 Free PMC article.

7

Active Learning Accelerates Design and Optimization of Hole-Transporting Materials for Organic Electronics.

Abroshan H, Kwak HS, An Y, Brown C, Chandrasekaran A, Winget P, Halls MD. Abroshan H, et al. Among authors: halls md. Front Chem. 2022 Jan 17;9:800371. doi: 10.3389/fchem.2021.800371. eCollection 2021. Front Chem. 2022. PMID: 35111731 Free PMC article.

8

High-Dimensional Neural Network Potential for Liquid Electrolyte Simulations.

Dajnowicz S, Agarwal G, Stevenson JM, Jacobson LD, Ramezanghorbani F, Leswing K, Friesner RA, Halls MD, Abel R. Dajnowicz S, et al. Among authors: halls md. J Phys Chem B. 2022 Aug 25;126(33):6271-6280. doi: 10.1021/acs.jpcb.2c03746. Epub 2022 Aug 16. J Phys Chem B. 2022. PMID: 35972463

9

De Novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen: Part 2.

Staker J, Marshall K, Leswing K, Robertson T, Halls MD, Goldberg A, Morisato T, Maeshima H, Ando T, Arai H, Sasago M, Fujii E, Matsuzawa NN. Staker J, et al. Among authors: halls md. J Phys Chem A. 2022 Sep 1;126(34):5837-5852. doi: 10.1021/acs.jpca.2c04221. Epub 2022 Aug 19. J Phys Chem A. 2022. PMID: 35984470

10

Quantum chemical package Jaguar: A survey of recent developments and unique features.

Cao Y, Balduf T, Beachy MD, Bennett MC, Bochevarov AD, Chien A, Dub PA, Dyall KG, Furness JW, Halls MD, Hughes TF, Jacobson LD, Kwak HS, Levine DS, Mainz DT, Moore KB 3rd, Svensson M, Videla PE, Watson MA, Friesner RA. Cao Y, et al. Among authors: halls md. J Chem Phys. 2024 Aug 7;161(5):052502. doi: 10.1063/5.0213317. J Chem Phys. 2024. PMID: 39092934

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