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pH dependent reactivity of boehmite surfaces from first principles molecular dynamics.
Phys Chem Chem Phys. 2022 Jun 15;24(23):14177-14186. doi: 10.1039/d2cp00534d.
Phys Chem Chem Phys. 2022.
PMID: 35583197
Ab Initio Molecular Dynamics Reveal Spectroscopic Siblings and Ion Pairing as New Challenges for Elucidating Prenucleation Aluminum Speciation.
Pouvreau M, Dembowski M, Clark SB, Reynolds JG, Rosso KM, Schenter GK, Pearce CI, Clark AE.
Pouvreau M, et al.
J Phys Chem B. 2018 Jul 26;122(29):7394-7402. doi: 10.1021/acs.jpcb.8b04377. Epub 2018 Jul 16.
J Phys Chem B. 2018.
PMID: 29936837
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Concentration dependent interfacial chemistry of the NaOH(aq): gibbsite interface.
Liu W, Pouvreau M, Stack AG, Yang X, Clark AE.
Liu W, et al. Among authors: pouvreau m.
Phys Chem Chem Phys. 2022 Sep 14;24(35):20998-21008. doi: 10.1039/d2cp01997c.
Phys Chem Chem Phys. 2022.
PMID: 36000443
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Mechanisms of Al3+ Dimerization in Alkaline Solutions.
Pouvreau M, Martinez-Baez E, Dembowski M, Pearce CI, Schenter GK, Rosso KM, Clark AE.
Pouvreau M, et al.
Inorg Chem. 2020 Dec 21;59(24):18181-18189. doi: 10.1021/acs.inorgchem.0c02660. Epub 2020 Nov 30.
Inorg Chem. 2020.
PMID: 33252218
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Theory-Guided Inelastic Neutron Scattering of Crystalline Alkaline Aluminate Salts Bearing Principal Motifs of Solution-State Species.
Prange MP, Graham TR, Gorniak R, Pouvreau M, Dembowski M, Wang HW, Daemen LL, Schenter GK, Bowden ME, Nienhuis ET, Rosso KM, Clark AE, Pearce CI.
Prange MP, et al. Among authors: pouvreau m.
Inorg Chem. 2021 Nov 1;60(21):16223-16232. doi: 10.1021/acs.inorgchem.1c02006. Epub 2021 Oct 13.
Inorg Chem. 2021.
PMID: 34644061
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Inference of principal species in caustic aluminate solutions through solid-state spectroscopic characterization.
Dembowski M , Prange MP , Pouvreau M , Graham TR , Bowden ME , N'Diaye A , Schenter GK , Clark SB , Clark AE , Rosso KM , Pearce CI .
Dembowski M , et al. Among authors: pouvreau m.
Dalton Trans. 2020 May 14;49(18):5869-5880. doi: 10.1039/d0dt00229a. Epub 2020 Apr 20.
Dalton Trans. 2020.
PMID: 32307503
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An Efficient Reactive Force Field without Explicit Coordination Dependence for Studying Caustic Aluminum Chemistry.
Pouvreau M, Guo Q, Wang HW, Schenter GK, Pearce CI, Clark AE, Rosso KM.
Pouvreau M, et al.
J Phys Chem Lett. 2023 Aug 3;14(30):6743-6748. doi: 10.1021/acs.jpclett.3c01176. Epub 2023 Jul 20.
J Phys Chem Lett. 2023.
PMID: 37470756
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Disordered interfaces of alkaline aluminate salt hydrates provide glimpses of Al3+ coordination changes.
Graham TR, Pouvreau M, Gorniak R, Wang HW, Nienhuis ET, Miller QRS, Liu J, Prange MP, Schenter GK, Pearce CI, Rosso KM, Clark AE.
Graham TR, et al. Among authors: pouvreau m.
J Colloid Interface Sci. 2023 May;637:326-339. doi: 10.1016/j.jcis.2023.01.003. Epub 2023 Jan 5.
J Colloid Interface Sci. 2023.
PMID: 36706728
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