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Interfacial structures and acidity constants of goethite from first-principles Molecular Dynamics simulations

The American mineralogist, 2021-11, Vol.106 (11), p.1736-1743

2021

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Atomistic mechanism of cadmium incorporation into hydroxyapatite

The American mineralogist, 2022-04, Vol.107 (4), p.664-672

2022

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Acidity of edge surface sites of montmorillonite and kaolinite

Geochimica et cosmochimica acta, 2013-09, Vol.117, p.180-190

2013

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Mn substitution and distribution in goethite and influences on its photocatalytic properties: A combined study using first-principles calculations and photocatalytic experiments

The American mineralogist, 2023-05, Vol.108 (5), p.968-977

2023

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Nucleation of Th-rich cerianite on halloysite surface in a regolith-hosted rare earth elements deposit in South China

The American mineralogist, 2023-04, Vol.108 (4), p.769-774

2023

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A combined first principles and classical molecular dynamics study of clay-soil organic matters (SOMs) interactions

Geochimica et cosmochimica acta, 2020-12, Vol.291, p.110-125

2020

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Mountain biodiversity and ecosystem functions: interplay between geology and contemporary environments

The ISME Journal, 2020-04, Vol.14 (4), p.931-944

2020

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Fate of arsenic during the interactions between Mn-substituted goethite and dissolved Fe(II)

Geochimica et cosmochimica acta, 2023-09, Vol.356 (C), p.1-13

2023

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Ecological networks of dissolved organic matter and microorganisms under global change

Nature communications, 2022-06, Vol.13 (1), p.3600-3600, Article 3600

2022

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Noble gas (He, Ne, and Ar) solubilities in high-pressure silicate melts calculated based on deep-potential modeling

Geochimica et cosmochimica acta, 2023-06, Vol.350, p.57-68

2023

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Confined water in tunnel nanopores of sepiolite: Insights from molecular simulations

The American mineralogist, 2016-03, Vol.101 (3), p.713-718

2016

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Surface acidity of 2:1-type dioctahedral clay minerals from first principles molecular dynamics simulations

Geochimica et cosmochimica acta, 2014-09, Vol.140, p.410-417

2014

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A MOLECULAR DYNAMICS SIMULATION STUDY OF Fe-CONTAINING PALYGORSKITE

Clays and clay minerals, 2021-08, Vol.69 (4), p.399-405

2021

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Partitioning of noble gases (He, Ne, Ar, Kr, Xe) during Earth’s core segregation: A possible core reservoir for primordial noble gases

Geochimica et cosmochimica acta, 2022-03, Vol.321, p.329-342

2022

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Molecular dynamics simulation of alkylammonium-intercalated vermiculites

Clays and clay minerals, 2017-12, Vol.65 (6), p.378-386

2017

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Microbial Oxidation of Sulfide Tailings and the Environmental Consequences

Elements (Quebec), 2012-04, Vol.8 (2), p.119-124

2012

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Surface complexation of heavy metal cations on clay edges: insights from first principles molecular dynamics simulation of Ni(II)

Geochimica et cosmochimica acta, 2017-04, Vol.203, p.54-68

2017

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Cadmium(II) complexes adsorbed on clay edge surfaces; insight from first principles molecular dynamics simulation

Clays and clay minerals, 2016-08, Vol.64 (4), p.337-347

2016

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Diffusion of noble gases in subduction zone hydrous minerals

Geochimica et cosmochimica acta, 2020-12, Vol.291, p.50-61

2020

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Coupling between clay swelling/collapse and cationic partition

Geochimica et cosmochimica acta, 2020-09, Vol.285, p.78-99

2020

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Mechanism of Mn incorporation into hydroxyapatite: Insights from SR-XRD, Raman, XAS, and DFT calculation

Chemical geology, 2021-09, Vol.579, p.120354, Article 120354

2021

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A molecular dynamics study of Li speciation in hydrothermal fluids and silicate melts

Chemical geology, 2021-12, Vol.584, p.120528, Article 120528

2021

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Helium diffusion in olivine based on first principles calculations

Geochimica et cosmochimica acta, 2015-05, Vol.156, p.145-153

2015

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Understanding surface acidity of gibbsite with first principles molecular dynamics simulations

Geochimica et cosmochimica acta, 2013-11, Vol.120, p.487-495

2013

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Sn(II) chloride speciation and equilibrium Sn isotope fractionation under hydrothermal conditions: A first principles study

Geochimica et cosmochimica acta, 2021-05, Vol.300, p.25-43

2021

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Interfacial structures and acidity constants of goethite from first-principles Molecular Dynamics simulations

Atomistic mechanism of cadmium incorporation into hydroxyapatite

Acidity of edge surface sites of montmorillonite and kaolinite

Mn substitution and distribution in goethite and influences on its photocatalytic properties: A combined study using first-principles calculations and photocatalytic experiments

Nucleation of Th-rich cerianite on halloysite surface in a regolith-hosted rare earth elements deposit in South China

A combined first principles and classical molecular dynamics study of clay-soil organic matters (SOMs) interactions

Mountain biodiversity and ecosystem functions: interplay between geology and contemporary environments

Fate of arsenic during the interactions between Mn-substituted goethite and dissolved Fe(II)

Ecological networks of dissolved organic matter and microorganisms under global change

Noble gas (He, Ne, and Ar) solubilities in high-pressure silicate melts calculated based on deep-potential modeling

Confined water in tunnel nanopores of sepiolite: Insights from molecular simulations

Surface acidity of 2:1-type dioctahedral clay minerals from first principles molecular dynamics simulations

A MOLECULAR DYNAMICS SIMULATION STUDY OF Fe-CONTAINING PALYGORSKITE

Partitioning of noble gases (He, Ne, Ar, Kr, Xe) during Earth’s core segregation: A possible core reservoir for primordial noble gases

Molecular dynamics simulation of alkylammonium-intercalated vermiculites

Microbial Oxidation of Sulfide Tailings and the Environmental Consequences

Surface complexation of heavy metal cations on clay edges: insights from first principles molecular dynamics simulation of Ni(II)

Cadmium(II) complexes adsorbed on clay edge surfaces; insight from first principles molecular dynamics simulation

Diffusion of noble gases in subduction zone hydrous minerals

Coupling between clay swelling/collapse and cationic partition

Mechanism of Mn incorporation into hydroxyapatite: Insights from SR-XRD, Raman, XAS, and DFT calculation

A molecular dynamics study of Li speciation in hydrothermal fluids and silicate melts

Helium diffusion in olivine based on first principles calculations

Understanding surface acidity of gibbsite with first principles molecular dynamics simulations

Sn(II) chloride speciation and equilibrium Sn isotope fractionation under hydrothermal conditions: A first principles study

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