An Efficient Reactive Force Field without Explicit Coordination Dependence for Studying Caustic Aluminum Chemistry
Pouvreau, Maxime, Guo, Qing, Wang, Hsiu-Wen, Schenter, Gregory K., Pearce, Carolyn I., Clark, Aurora E., Rosso, Kevin M.
Published in The journal of physical chemistry letters (03.08.2023)
Published in The journal of physical chemistry letters (03.08.2023)
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Journal Article
Resolving intermediates during the growth of aluminum deuteroxide (Hydroxide) polymorphs in high chemical potential solutions
Wang, Hsiu-Wen, Nienhuis, Emily T, Graham, Trent R, Pouvreau, Maxime, Reynolds, Jacob G, Bowden, Mark, Schenter, Gregory K, De Yoreo, James J, Rosso, Kevin M, Pearce, Carolyn I
Published in Communications chemistry (04.09.2024)
Published in Communications chemistry (04.09.2024)
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Journal Article
Structure of Hydrated Kaolinite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms
Pouvreau, Maxime, Greathouse, Jeffery A, Cygan, Randall T, Kalinichev, Andrey G
Published in Journal of physical chemistry. C (09.05.2019)
Published in Journal of physical chemistry. C (09.05.2019)
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Journal Article
Structure of Hydrated Gibbsite and Brucite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms
Pouvreau, Maxime, Greathouse, Jeffery A, Cygan, Randall T, Kalinichev, Andrey G
Published in Journal of physical chemistry. C (13.07.2017)
Published in Journal of physical chemistry. C (13.07.2017)
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Journal Article
pH dependent reactivity of boehmite surfaces from first principles molecular dynamics
Smith, William, Pouvreau, Maxime, Rosso, Kevin, Clark, Aurora E
Published in Physical chemistry chemical physics : PCCP (15.06.2022)
Published in Physical chemistry chemical physics : PCCP (15.06.2022)
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Journal Article
Concentration dependent interfacial chemistry of the NaOH: gibbsite interface
Liu, Wei, Pouvreau, Maxime, Stack, Andrew G, Yang, Xiaoning, Clark, Aurora E
Published in Physical chemistry chemical physics : PCCP (14.09.2022)
Published in Physical chemistry chemical physics : PCCP (14.09.2022)
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Journal Article
Mechanisms of Al3+ Dimerization in Alkaline Solutions
Pouvreau, Maxime, Martinez-Baez, Ernesto, Dembowski, Mateusz, Pearce, Carolyn I, Schenter, Gregory K, Rosso, Kevin M, Clark, Aurora E
Published in Inorganic chemistry (21.12.2020)
Published in Inorganic chemistry (21.12.2020)
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Journal Article
Ab Initio Molecular Dynamics Reveal Spectroscopic Siblings and Ion Pairing as New Challenges for Elucidating Prenucleation Aluminum Speciation
Pouvreau, Maxime, Dembowski, Mateusz, Clark, Sue B, Reynolds, Jacob G, Rosso, Kevin M, Schenter, Gregory K, Pearce, Carolyn I, Clark, Aurora E
Published in The journal of physical chemistry. B (26.07.2018)
Published in The journal of physical chemistry. B (26.07.2018)
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Journal Article
Structure and reactivity of sodium aluminate complexes in alkaline solutions
Nienhuis, Emily T., Pouvreau, Maxime, Graham, Trent R., Prange, Micah P., Page, Katharine, Loring, John S., Stack, Andrew G., Clark, Aurora E., Schenter, Gregory K., Rosso, Kevin M., Pearce, Carolyn I., Wang, Hsiu-Wen
Published in Journal of molecular liquids (01.12.2022)
Published in Journal of molecular liquids (01.12.2022)
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Journal Article
Disordered interfaces of alkaline aluminate salt hydrates provide glimpses of Al3+ coordination changes
Graham, Trent R., Pouvreau, Maxime, Gorniak, Rafal, Wang, Hsiu-Wen, Nienhuis, Emily T., Miller, Quin R.S., Liu, Jian, Prange, Micah P., Schenter, Gregory K., Pearce, Carolyn I., Rosso, Kevin M., Clark, Aurora E.
Published in Journal of colloid and interface science (01.05.2023)
Published in Journal of colloid and interface science (01.05.2023)
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Journal Article
Mechanisms of Al 3+ Dimerization in Alkaline Solutions
Pouvreau, Maxime, Martinez-Baez, Ernesto, Dembowski, Mateusz, Pearce, Carolyn I, Schenter, Gregory K, Rosso, Kevin M, Clark, Aurora E
Published in Inorganic chemistry (21.12.2020)
Published in Inorganic chemistry (21.12.2020)
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Journal Article
Theory-Guided Inelastic Neutron Scattering of Crystalline Alkaline Aluminate Salts Bearing Principal Motifs of Solution-State Species
Prange, Micah P, Graham, Trent R, Gorniak, Rafal, Pouvreau, Maxime, Dembowski, Mateusz, Wang, Hsiu-Wen, Daemen, Luke L, Schenter, Gregory K, Bowden, Mark E, Nienhuis, Emily T, Rosso, Kevin M, Clark, Aurora E, Pearce, Carolyn I
Published in Inorganic chemistry (01.11.2021)
Published in Inorganic chemistry (01.11.2021)
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Journal Article
Inference of principal species in caustic aluminate solutions through solid-state spectroscopic characterization
Dembowski, Mateusz, Prange, Micah P, Pouvreau, Maxime, Graham, Trent R, Bowden, Mark E, N'Diaye, Alpha, Schenter, Gregory K, Clark, Sue B, Clark, Aurora E, Rosso, Kevin M, Pearce, Carolyn I
Published in Dalton transactions : an international journal of inorganic chemistry (14.05.2020)
Published in Dalton transactions : an international journal of inorganic chemistry (14.05.2020)
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Journal Article
Ab Initio Molecular Dynamics Reveal Spectroscopic Siblings and Ion Pairing as New Challenges for Elucidating Prenucleation Aluminum Speciation
Pouvreau, Maxime, Dembowski, Mateusz, Clark, Sue B., Reynolds, Jacob G., Rosso, Kevin M., Schenter, Gregory K., Pearce, Carolyn I., Clark, Aurora E.
Published in The journal of physical chemistry. B (24.06.2018)
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Published in The journal of physical chemistry. B (24.06.2018)
Journal Article
Inference of principal species in caustic aluminate solutions through solid-state spectroscopic characterization
Dembowski, Mateusz, Prange, Micah P., Pouvreau, Maxime, Graham, Trent R., Bowden, Mark E., N'Diaye, Alpha, Schenter, Gregory K., Clark, Sue B., Clark, Aurora E., Rosso, Kevin M., Pearce, Carolyn I.
Published in Dalton transactions : an international journal of inorganic chemistry (20.04.2020)
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Published in Dalton transactions : an international journal of inorganic chemistry (20.04.2020)
Journal Article
Inference of principal species in caustic aluminate solutions through solid-state spectroscopic characterization
Dembowski, Mateusz, Prange, Micah P., Pouvreau, Maxime, Graham, Trent R., Bowden, Mark E., N'Diaye, Alpha, Schenter, Gregory K., Clark, Sue B., Clark, Aurora E., Rosso, Kevin M., Pearce, Carolyn I.
Published in Dalton transactions : an international journal of inorganic chemistry (01.01.2020)
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Published in Dalton transactions : an international journal of inorganic chemistry (01.01.2020)
Journal Article
Disordered interfaces of alkaline aluminate salt hydrates provide glimpses of Al 3+ coordination changes
Graham, Trent R, Pouvreau, Maxime, Gorniak, Rafal, Wang, Hsiu-Wen, Nienhuis, Emily T, Miller, Quin R S, Liu, Jian, Prange, Micah P, Schenter, Gregory K, Pearce, Carolyn I, Rosso, Kevin M, Clark, Aurora E
Published in Journal of colloid and interface science (01.05.2023)
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Published in Journal of colloid and interface science (01.05.2023)
Journal Article