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Electrocatalysis in Alkaline Media and Alkaline Membrane-Based Energy Technologies.
Chem Rev. 2022 Mar 23;122(6):6117-6321. doi: 10.1021/acs.chemrev.1c00331. Epub 2022 Feb 8.
Chem Rev. 2022.
PMID: 35133808
Review.
Attracting Opposites: Promiscuous Ion-π Binding in the Nucleobases.
Ernst BG, Lao KU, Sullivan AG, DiStasio RA Jr.
Ernst BG, et al.
J Phys Chem A. 2020 May 21;124(20):4128-4140. doi: 10.1021/acs.jpca.0c02766. Epub 2020 May 7.
J Phys Chem A. 2020.
PMID: 32227907
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Dual electrocatalysis enables enantioselective hydrocyanation of conjugated alkenes.
Song L, Fu N, Ernst BG, Lee WH, Frederick MO, DiStasio RA Jr, Lin S.
Song L, et al. Among authors: ernst bg.
Nat Chem. 2020 Aug;12(8):747-754. doi: 10.1038/s41557-020-0469-5. Epub 2020 Jun 29.
Nat Chem. 2020.
PMID: 32601407
Free PMC article.
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QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules.
Hoja J, Medrano Sandonas L, Ernst BG, Vazquez-Mayagoitia A, DiStasio RA Jr, Tkatchenko A.
Hoja J, et al. Among authors: ernst bg.
Sci Data. 2021 Feb 2;8(1):43. doi: 10.1038/s41597-021-00812-2.
Sci Data. 2021.
PMID: 33531509
Free PMC article.
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Expeditious synthesis of aromatic-free piperidinium-functionalized polyethylene as alkaline anion exchange membranes.
You W, Ganley JM, Ernst BG, Peltier CR, Ko HY, DiStasio RA Jr, Knowles RR, Coates GW.
You W, et al. Among authors: ernst bg.
Chem Sci. 2021 Feb 1;12(11):3898-3910. doi: 10.1039/d0sc05789d.
Chem Sci. 2021.
PMID: 34163659
Free PMC article.
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NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts.
Sparrow ZM, Ernst BG, Joo PT, Lao KU, DiStasio RA Jr.
Sparrow ZM, et al. Among authors: ernst bg.
J Chem Phys. 2021 Nov 14;155(18):184303. doi: 10.1063/5.0068862.
J Chem Phys. 2021.
PMID: 34773949
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Uniting Nonempirical and Empirical Density Functional Approximation Strategies Using Constraint-Based Regularization.
Sparrow ZM, Ernst BG, Quady TK, DiStasio RA Jr.
Sparrow ZM, et al. Among authors: ernst bg.
J Phys Chem Lett. 2022 Aug 4;13(30):6896-6904. doi: 10.1021/acs.jpclett.2c00643. Epub 2022 Jul 21.
J Phys Chem Lett. 2022.
PMID: 35863751
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"Freedom of design" in chemical compound space: towards rational in silico design of molecules with targeted quantum-mechanical properties.
Medrano Sandonas L, Hoja J, Ernst BG, Vázquez-Mayagoitia Á, DiStasio RA Jr, Tkatchenko A.
Medrano Sandonas L, et al. Among authors: ernst bg.
Chem Sci. 2023 Aug 18;14(39):10702-10717. doi: 10.1039/d3sc03598k. eCollection 2023 Oct 11.
Chem Sci. 2023.
PMID: 37829035
Free PMC article.
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