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Equilibrium Fractionation of Non-traditional Isotopes: a Molecular Modeling Perspective

Non-Traditional Stable Isotopes, 2017-01, Vol.82 (1), p.27-63

2017

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Effect of iron and trivalent cations on OH defects in olivine

The American mineralogist, 2017-02, Vol.102 (2), p.302-311

2017

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Theoretical isotopic fractionation between structural boron in carbonates and aqueous boric acid and borate ion

Geochimica et cosmochimica acta, 2018-02, Vol.222, p.117-129

2018

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Theoretical Raman spectrum and anharmonicity of tetrahedral OH defects in hydrous forsterite

European journal of mineralogy (Stuttgart), 2017-05, Vol.29 (2), p.201-212

2017

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Strong electric fields at a prototypical oxide/water interface probed by ab initio molecular dynamics: MgO(001)

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (31), p.2382-239

2015

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Reaction Mechanisms in Talc under Ionizing Radiation: Evidence of a High Stability of H• Atoms

Journal of physical chemistry. C, 2016-02, Vol.120 (4), p.2087-2095

2016

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Theoretical infrared spectrum of OH-defects in forsterite

European journal of mineralogy (Stuttgart), 2011-07, Vol.23 (3), p.285-292

2011

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Contribution of interstitial OH groups to the incorporation of water in forsterite

Physics and chemistry of minerals, 2014-02, Vol.41 (2), p.105-114

2014

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Theoretical infrared spectra of OH defects in corundum (α-Al 2 O 3 )

European journal of mineralogy (Stuttgart), 2020-09, Vol.32 (5), p.457-467

Balan, Etienne

2020

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Theoretical infrared signature of OH defects in Fe3+, Cr3+ and Al3+-doped enstatite

Physics and chemistry of minerals, 2024-09, Vol.51 (3), p.26, Article 26

2024

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Equilibrium zinc isotope fractionation in Zn-bearing minerals from first-principles calculations

Chemical geology, 2016-12, Vol.443, p.87-96

2016

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Elasticity of serpentines and extensive serpentinization in subduction zones

Geophysical research letters, 2007-07, Vol.34 (13), p.L13307-n/a

2007

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New Insights in the Ontogeny and Taphonomy of the Devonian Acanthodian Triazeugacanthus affinis From the Miguasha Fossil-Lagerstätte, Eastern Canada

Minerals (Basel), 2016-03, Vol.6 (1), p.1

2016

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Theoretical infrared spectrum of partially protonated cationic vacancies in forsterite

European journal of mineralogy (Stuttgart), 2014-04, Vol.26 (2), p.203-210

2014

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Line-broadening effects in the powder infrared spectrum of apatite

Physics and chemistry of minerals, 2011-02, Vol.38 (2), p.111-122

2011

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Equilibrium isotopic fractionation between aqueous Zn and minerals from first-principles calculations

Chemical geology, 2018-04, Vol.483, p.342-350

2018

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Surface modes in the infrared spectrum of hydrous minerals: the OH stretching modes of bayerite

Physics and chemistry of minerals, 2008-06, Vol.35 (5), p.279-285

2008

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Tropical Weathering History Recorded in the Silicon Isotopes of Lateritic Weathering Profiles

Geophysical research letters, 2021-10, Vol.48 (19), p.n/a

2021

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Structural, textural, and chemical controls on the OH stretching vibrations in serpentine-group minerals

European journal of mineralogy (Stuttgart), 2021-08, Vol.33 (4), p.447-462

2021

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First-principles study of boron speciation in calcite and aragonite

Geochimica et cosmochimica acta, 2016-11, Vol.193, p.119-131

2016

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Beryllium incorporation in corundum

Mineralogical magazine, 2022-10, Vol.86 (5), p.758-766

2022

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Equilibrium isotopic fractionation in the kaolinite, quartz, water system: Prediction from first-principles density-functional theory

Geochimica et cosmochimica acta, 2007-07, Vol.71 (13), p.3170-3181

2007

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Equilibrium magnesium isotope fractionation between aqueous Mg2+ and carbonate minerals: Insights from path integral molecular dynamics

Geochimica et cosmochimica acta, 2015-08, Vol.163, p.126-139

2015

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Theoretical OH stretching vibrations in dravite

European journal of mineralogy (Stuttgart), 2022-04, Vol.34 (2), p.239-251

2022

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Iron isotope fractionation between pyrite (FeS 2), hematite (Fe 2O 3) and siderite (FeCO 3): A first-principles density functional theory study

Geochimica et cosmochimica acta, 2009-11, Vol.73 (21), p.6565-6578

2009

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Equilibrium Fractionation of Non-traditional Isotopes: a Molecular Modeling Perspective

Effect of iron and trivalent cations on OH defects in olivine

Theoretical isotopic fractionation between structural boron in carbonates and aqueous boric acid and borate ion

Theoretical Raman spectrum and anharmonicity of tetrahedral OH defects in hydrous forsterite

Strong electric fields at a prototypical oxide/water interface probed by ab initio molecular dynamics: MgO(001)

Reaction Mechanisms in Talc under Ionizing Radiation: Evidence of a High Stability of H• Atoms

Theoretical infrared spectrum of OH-defects in forsterite

Contribution of interstitial OH groups to the incorporation of water in forsterite

Theoretical infrared spectra of OH defects in corundum (α-Al 2 O 3 )

Theoretical infrared signature of OH defects in Fe3+, Cr3+ and Al3+-doped enstatite

Equilibrium zinc isotope fractionation in Zn-bearing minerals from first-principles calculations

Elasticity of serpentines and extensive serpentinization in subduction zones

New Insights in the Ontogeny and Taphonomy of the Devonian Acanthodian Triazeugacanthus affinis From the Miguasha Fossil-Lagerstätte, Eastern Canada

Theoretical infrared spectrum of partially protonated cationic vacancies in forsterite

Line-broadening effects in the powder infrared spectrum of apatite

Equilibrium isotopic fractionation between aqueous Zn and minerals from first-principles calculations

Surface modes in the infrared spectrum of hydrous minerals: the OH stretching modes of bayerite

Tropical Weathering History Recorded in the Silicon Isotopes of Lateritic Weathering Profiles

Structural, textural, and chemical controls on the OH stretching vibrations in serpentine-group minerals

First-principles study of boron speciation in calcite and aragonite

Beryllium incorporation in corundum

Equilibrium isotopic fractionation in the kaolinite, quartz, water system: Prediction from first-principles density-functional theory

Equilibrium magnesium isotope fractionation between aqueous Mg2+ and carbonate minerals: Insights from path integral molecular dynamics

Theoretical OH stretching vibrations in dravite

Iron isotope fractionation between pyrite (FeS 2), hematite (Fe 2O 3) and siderite (FeCO 3): A first-principles density functional theory study

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