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Molecular dynamics on quantum annealers.
Gaidai I, Babikov D, Teplukhin A, Kendrick BK, Mniszewski SM, Zhang Y, Tretiak S, Dub PA. Gaidai I, et al. Among authors: dub pa. Sci Rep. 2022 Oct 7;12(1):16824. doi: 10.1038/s41598-022-21163-x. Sci Rep. 2022. PMID: 36207401 Free PMC article.
Computing molecular excited states on a D-Wave quantum annealer.
Teplukhin A, Kendrick BK, Mniszewski SM, Zhang Y, Kumar A, Negre CFA, Anisimov PM, Tretiak S, Dub PA. Teplukhin A, et al. Among authors: dub pa. Sci Rep. 2021 Sep 22;11(1):18796. doi: 10.1038/s41598-021-98331-y. Sci Rep. 2021. PMID: 34552136 Free PMC article.
Toward a QUBO-Based Density Matrix Electronic Structure Method.
Negre CFA, Lopez-Bezanilla A, Zhang Y, Akrobotu PD, Mniszewski SM, Tretiak S, Dub PA. Negre CFA, et al. Among authors: dub pa. J Chem Theory Comput. 2022 Jul 12;18(7):4177-4185. doi: 10.1021/acs.jctc.2c00090. Epub 2022 Jun 3. J Chem Theory Comput. 2022. PMID: 35658437
Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer.
Asthana A, Kumar A, Abraham V, Grimsley H, Zhang Y, Cincio L, Tretiak S, Dub PA, Economou SE, Barnes E, Mayhall NJ. Asthana A, et al. Among authors: dub pa. Chem Sci. 2023 Jan 27;14(9):2405-2418. doi: 10.1039/d2sc05371c. eCollection 2023 Mar 1. Chem Sci. 2023. PMID: 36873839 Free PMC article.
34 results