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Quantum Simulation of Molecular Response Properties in the NISQ Era.
Kumar A, Asthana A, Abraham V, Crawford TD, Mayhall NJ, Zhang Y, Cincio L, Tretiak S, Dub PA. Kumar A, et al. Among authors: dub pa. J Chem Theory Comput. 2023 Dec 26;19(24):9136-9150. doi: 10.1021/acs.jctc.3c00731. Epub 2023 Dec 6. J Chem Theory Comput. 2023. PMID: 38054645
Partitioning Quantum Chemistry Simulations with Clifford Circuits.
Schleich P, Boen J, Cincio L, Anand A, Kottmann JS, Tretiak S, Dub PA, Aspuru-Guzik A. Schleich P, et al. Among authors: dub pa. J Chem Theory Comput. 2023 Aug 8;19(15):4952-4964. doi: 10.1021/acs.jctc.3c00335. Epub 2023 Jul 25. J Chem Theory Comput. 2023. PMID: 37490516
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.
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.
Isolating intermediates.
Dub PA. Dub PA. Nat Chem. 2022 Nov;14(11):1212-1213. doi: 10.1038/s41557-022-01051-7. Nat Chem. 2022. PMID: 36167840 No abstract available.
33 results