Halls MD - Search Results

1

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

Marques G, Leswing K, Robertson T, Giesen D, Halls MD, Goldberg A, Marshall K, Staker J, Morisato T, Maeshima H, Arai H, Sasago M, Fujii E, Matsuzawa NN. Marques G, et al. Among authors: halls md. J Phys Chem A. 2021 Aug 26;125(33):7331-7343. doi: 10.1021/acs.jpca.1c04587. Epub 2021 Aug 3. J Phys Chem A. 2021. PMID: 34342466

2

Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules.

Cao Y, Hughes T, Giesen D, Halls MD, Goldberg A, Vadicherla TR, Sastry M, Patel B, Sherman W, Weisman AL, Friesner RA. Cao Y, et al. Among authors: halls md. J Comput Chem. 2016 Jun 15;37(16):1425-41. doi: 10.1002/jcc.24350. Epub 2016 Mar 25. J Comput Chem. 2016. PMID: 27013141

3

Massive Theoretical Screen of Hole Conducting Organic Materials in the Heteroacene Family by Using a Cloud-Computing Environment.

Matsuzawa NN, Arai H, Sasago M, Fujii E, Goldberg A, Mustard TJ, Kwak HS, Giesen DJ, Ranalli F, Halls MD. Matsuzawa NN, et al. Among authors: halls md. J Phys Chem A. 2020 Mar 12;124(10):1981-1992. doi: 10.1021/acs.jpca.9b10998. Epub 2020 Mar 4. J Phys Chem A. 2020. PMID: 32069044

4

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.

5

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.

6

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.

7

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

8

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

9

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

10

Pseudospectral implementations of long-range corrected density functional theory.

Cao Y, Halls MD, Vadicherla TR, Friesner RA. Cao Y, et al. Among authors: halls md. J Comput Chem. 2021 Nov 5;42(29):2089-2102. doi: 10.1002/jcc.26739. Epub 2021 Aug 20. J Comput Chem. 2021. PMID: 34415620

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