Sifain AE - Search Results

1

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: sifain ae. 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

2

Two-Photon Absorption in Conjugated Energetic Molecules.

Bjorgaard JA, Sifain AE, Nelson T, Myers TW, Veauthier JM, Chavez DE, Scharff RJ, Tretiak S. Bjorgaard JA, et al. Among authors: sifain ae. J Phys Chem A. 2016 Jul 7;120(26):4455-64. doi: 10.1021/acs.jpca.6b03136. Epub 2016 Jun 23. J Phys Chem A. 2016. PMID: 27257984

3

Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study.

Sifain AE, Tadesse LF, Bjorgaard JA, Chavez DE, Prezhdo OV, Scharff RJ, Tretiak S. Sifain AE, et al. J Chem Phys. 2017 Mar 21;146(11):114308. doi: 10.1063/1.4978579. J Chem Phys. 2017. PMID: 28330340

4

Correction Scheme for Comparison of Computed and Experimental Optical Transition Energies in Functionalized Single-Walled Carbon Nanotubes.

Gifford BJ, Sifain AE, Htoon H, Doorn SK, Kilina S, Tretiak S. Gifford BJ, et al. Among authors: sifain ae. J Phys Chem Lett. 2018 May 17;9(10):2460-2468. doi: 10.1021/acs.jpclett.8b00653. Epub 2018 Apr 26. J Phys Chem Lett. 2018. PMID: 29678108

5

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

6

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

7

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. Among authors: sifain ae. 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

8

NEXMD Modeling of Photoisomerization Dynamics of 4-Styrylquinoline.

Sifain AE, Gifford BJ, Gao DW, Lystrom L, Nelson TR, Tretiak S. Sifain AE, et al. J Phys Chem A. 2018 Dec 13;122(49):9403-9411. doi: 10.1021/acs.jpca.8b09103. Epub 2018 Dec 4. J Phys Chem A. 2018. PMID: 30388012

9

Numerical tests of coherence-corrected surface hopping methods using a donor-bridge-acceptor model system.

Sifain AE, Wang L, Tretiak S, Prezhdo OV. Sifain AE, et al. J Chem Phys. 2019 May 21;150(19):194104. doi: 10.1063/1.5092999. J Chem Phys. 2019. PMID: 31117794

10

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: sifain ae. Chem Rev. 2020 Feb 26;120(4):2215-2287. doi: 10.1021/acs.chemrev.9b00447. Epub 2020 Feb 10. Chem Rev. 2020. PMID: 32040312

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