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Page 1
Quantum isomer search.
Terry JP, Akrobotu PD, Negre CFA, Mniszewski SM. Terry JP, et al. Among authors: negre cfa. PLoS One. 2020 Jan 15;15(1):e0226787. doi: 10.1371/journal.pone.0226787. eCollection 2020. PLoS One. 2020. PMID: 31940317 Free PMC article.
A QUBO formulation for top-τ eigencentrality nodes.
Akrobotu PD, James TE, Negre CFA, Mniszewski SM. Akrobotu PD, et al. Among authors: negre cfa. PLoS One. 2022 Jul 14;17(7):e0271292. doi: 10.1371/journal.pone.0271292. eCollection 2022. PLoS One. 2022. PMID: 35834495 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. 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
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: negre cfa. Sci Rep. 2021 Sep 22;11(1):18796. doi: 10.1038/s41598-021-98331-y. Sci Rep. 2021. PMID: 34552136 Free PMC article.
Quantum-Based Molecular Dynamics Simulations Using Tensor Cores.
Finkelstein J, Smith JS, Mniszewski SM, Barros K, Negre CFA, Rubensson EH, Niklasson AMN. Finkelstein J, et al. Among authors: negre cfa. J Chem Theory Comput. 2021 Oct 12;17(10):6180-6192. doi: 10.1021/acs.jctc.1c00726. Epub 2021 Oct 1. J Chem Theory Comput. 2021. PMID: 34595916
Eigenvector centrality for characterization of protein allosteric pathways.
Negre CFA, Morzan UN, Hendrickson HP, Pal R, Lisi GP, Loria JP, Rivalta I, Ho J, Batista VS. Negre CFA, et al. Proc Natl Acad Sci U S A. 2018 Dec 26;115(52):E12201-E12208. doi: 10.1073/pnas.1810452115. Epub 2018 Dec 10. Proc Natl Acad Sci U S A. 2018. PMID: 30530700 Free PMC article.
Graph-based linear scaling electronic structure theory.
Niklasson AM, Mniszewski SM, Negre CF, Cawkwell MJ, Swart PJ, Mohd-Yusof J, Germann TC, Wall ME, Bock N, Rubensson EH, Djidjev H. Niklasson AM, et al. Among authors: negre cf. J Chem Phys. 2016 Jun 21;144(23):234101. doi: 10.1063/1.4952650. J Chem Phys. 2016. PMID: 27334148
36 results