Nebgen B - Search Results

1

Less is more: Sampling chemical space with active learning.

Smith JS, Nebgen B, Lubbers N, Isayev O, Roitberg AE. Smith JS, et al. Among authors: nebgen b. J Chem Phys. 2018 Jun 28;148(24):241733. doi: 10.1063/1.5023802. J Chem Phys. 2018. PMID: 29960353

2

Photoexcited Nonadiabatic Dynamics of Solvated Push-Pull π-Conjugated Oligomers with the NEXMD Software.

Sifain AE, Bjorgaard JA, Nelson TR, Nebgen BT, White AJ, Gifford BJ, Gao DW, Prezhdo OV, Fernandez-Alberti S, Roitberg AE, Tretiak S. Sifain AE, et al. J Chem Theory Comput. 2018 Aug 14;14(8):3955-3966. doi: 10.1021/acs.jctc.8b00103. Epub 2018 Jul 13. J Chem Theory Comput. 2018. PMID: 29874465

3

Discovering a Transferable Charge Assignment Model Using Machine Learning.

Sifain AE, Lubbers N, Nebgen BT, Smith JS, Lokhov AY, Isayev O, Roitberg AE, Barros K, Tretiak S. Sifain AE, et al. J Phys Chem Lett. 2018 Aug 16;9(16):4495-4501. doi: 10.1021/acs.jpclett.8b01939. Epub 2018 Jul 27. J Phys Chem Lett. 2018. PMID: 30039707

4

Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks.

Nebgen B, Lubbers N, Smith JS, Sifain AE, Lokhov A, Isayev O, Roitberg AE, Barros K, Tretiak S. Nebgen B, et al. J Chem Theory Comput. 2018 Sep 11;14(9):4687-4698. doi: 10.1021/acs.jctc.8b00524. Epub 2018 Aug 17. J Chem Theory Comput. 2018. PMID: 30064217

5

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning.

Smith JS, Nebgen BT, Zubatyuk R, Lubbers N, Devereux C, Barros K, Tretiak S, Isayev O, Roitberg AE. Smith JS, et al. Nat Commun. 2019 Jul 1;10(1):2903. doi: 10.1038/s41467-019-10827-4. Nat Commun. 2019. PMID: 31263102 Free PMC article.

6

Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials.

Nelson TR, White AJ, Bjorgaard JA, Sifain AE, Zhang Y, Nebgen B, Fernandez-Alberti S, Mozyrsky D, Roitberg AE, Tretiak S. Nelson TR, et al. Among authors: nebgen b. Chem Rev. 2020 Feb 26;120(4):2215-2287. doi: 10.1021/acs.chemrev.9b00447. Epub 2020 Feb 10. Chem Rev. 2020. PMID: 32040312

7

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules.

Smith JS, Zubatyuk R, Nebgen B, Lubbers N, Barros K, Roitberg AE, Isayev O, Tretiak S. Smith JS, et al. Among authors: nebgen b. Sci Data. 2020 May 1;7(1):134. doi: 10.1038/s41597-020-0473-z. Sci Data. 2020. PMID: 32358545 Free PMC article.

8

Graphics Processing Unit-Accelerated Semiempirical Born Oppenheimer Molecular Dynamics Using PyTorch.

Zhou G, Nebgen B, Lubbers N, Malone W, Niklasson AMN, Tretiak S. Zhou G, et al. Among authors: nebgen b. J Chem Theory Comput. 2020 Aug 11;16(8):4951-4962. doi: 10.1021/acs.jctc.0c00243. Epub 2020 Jul 30. J Chem Theory Comput. 2020. PMID: 32609513

9

NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations.

Malone W, Nebgen B, White A, Zhang Y, Song H, Bjorgaard JA, Sifain AE, Rodriguez-Hernandez B, Freixas VM, Fernandez-Alberti S, Roitberg AE, Nelson TR, Tretiak S. Malone W, et al. Among authors: nebgen b. J Chem Theory Comput. 2020 Sep 8;16(9):5771-5783. doi: 10.1021/acs.jctc.0c00248. Epub 2020 Aug 6. J Chem Theory Comput. 2020. PMID: 32635739

10

Automated discovery of a robust interatomic potential for aluminum.

Smith JS, Nebgen B, Mathew N, Chen J, Lubbers N, Burakovsky L, Tretiak S, Nam HA, Germann T, Fensin S, Barros K. Smith JS, et al. Among authors: nebgen b. Nat Commun. 2021 Feb 23;12(1):1257. doi: 10.1038/s41467-021-21376-0. Nat Commun. 2021. PMID: 33623036 Free PMC article.

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