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Direct prediction of isotopic properties from molecular dynamics trajectories: Application to sulfide, sulfate and sulfur radical ions in hydrothermal fluids
Marc Blanchard
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Elsa Desmaele
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Gleb S Pokrovski
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Carlos Pinilla
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Merlin Méheut
et al.
Article dans une revue
hal-04744419
v1
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Experimental and theoretical investigations of stable Sr isotope fractionation during its incorporation in aragonite
Jean-Michel Brazier
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Marc Blanchard
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Merlin Méheut
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Anne-Désirée Schmitt
,
Jacques Schott
et al.
Article dans une revue
hal-04190737
v1
|
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Iron and silicon isotope fractionation in silicate melts using first-principles molecular dynamics
Segolene Rabin
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Marc Blanchard
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Carlos Pinilla
,
Franck Poitrasson
,
Michel Grégoire
Article dans une revue
hal-03864317
v1
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Isotopic Constraints on the Nature of Primary Precipitates in Archean–Early Paleoproterozoic Iron Formations from Determinations of the Iron Phonon Density of States of Greenalite and 2L- and 6L-Ferrihydrite
Andy W Heard
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Nicolas Dauphas
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Isaac L Hinz
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Jena E Johnson
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Marc Blanchard
et al.
Article dans une revue
hal-04044631
v1
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The Extent, Nature, and Origin of K and Rb Depletions and Isotopic Fractionations in Earth, the Moon, and Other Planetary Bodies
Nicolas Dauphas
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Nicole X. Nie
,
Marc Blanchard
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Zhe J. Zhang
,
Hao Zeng
et al.
Article dans une revue
insu-03661489
v1
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Melt percolation, concentration and dyking in the Hawaiian mantle plume and overriding lithosphere: links to the evolution of lava composition along the volcanic chain
Azam Soltanmohammadi
,
Michel Grégoire
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Fabrice J Fontaine
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L Paul Bédard
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Marc Blanchard
et al.
Article dans une revue
hal-03479591
v1
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First-principles investigation of equilibrium iron isotope fractionation in Fe1-xSx alloys at Earth's core formation conditions
Carlos Pinilla
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Aldemar de Moya
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Segolene Rabin
,
Guillaume Morard
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Mathieu Roskosz
et al.
Article dans une revue
hal-03371089
v1
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Mechanisms and rates of pyrite formation from hydrothermal fluid revealed by iron isotopes
Gleb S Pokrovski
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Marc Blanchard
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Gaëlle Saunier
,
Franck Poitrasson
Article dans une revue
hal-03238980
v1
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Influence of trace level As or Ni on pyrite formation kinetics at low temperature
C. Baya
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Pierre Le Pape
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B. Baptiste
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J. Brest
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G. Landrot
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Article dans une revue
hal-03164649
v1
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A stable isotope toolbox for water and inorganic carbon cycle studies
Claude Hillaire-Marcel
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Sang-Tae Kim
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Amaëlle Landais
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Prosenjit Ghosh
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Sergey Assonov
et al.
Article dans une revue
hal-03359746
v1
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Clues from ab initio calculations on titanium isotopic fractionation in tholeiitic and calc-alkaline magma series
Sarah M Aarons
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Nicolas Dauphas
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Marc Blanchard
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Hao Zeng
,
Nicole Xike X Nie
et al.
Article dans une revue
hal-03368964
v1
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Experimental and theoretical modelling of kinetic and equilibrium Ba isotope fractionation during calcite and aragonite precipitation
Vasileios Mavromatis
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Kirsten van Zuilen
,
Marc Blanchard
,
Mark van Zuilen
,
Martin Dietzel
et al.
Article dans une revue
hal-02995152
v1
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First-principles modeling of X-ray absorption spectra enlightens the processes of scandium sequestration by iron oxides
Mathieu Chassé
,
Marc Blanchard
,
Delphine Cabaret
,
Amélie Juhin
,
Delphine Vantelon
et al.
Article dans une revue
hal-02945509
v1
|
|
Structure and theoretical infrared spectra of OH defects in quartz
Michael C Jollands
,
Marc Blanchard
,
Etienne Balan
Article dans une revue
hal-02994712
v1
|
|
The Xe‐SiO 2 System at Moderate Pressure and High Temperature
Céline Crépisson
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C. Sanloup
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M. Blanchard
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Jessica Hudspeth
,
K. Glazyrin
et al.
Article dans une revue
hal-02107610
v2
|
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First-principles modeling of chlorine isotope fractionation between chloride-bearing molecules and minerals
Etienne Balan
,
Laura Créon
,
Chrystèle Sanloup
,
Jérôme Aléon
,
Marc Blanchard
et al.
Article dans une revue
hal-02326016
v1
|
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The nature and partitioning of invisible gold in the pyrite-fluid system
Gleb S. Pokrovski
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Maria M. Kokh
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Olivier Proux
,
Jean-Louis F Hazemann
,
Elena Bazarkina
et al.
Article dans une revue
hal-02175624
v1
|
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New constraints on Xe incorporation mechanisms in olivine from first-principles calculations
Céline Crépisson
,
Marc Blanchard
,
Michele Lazzeri
,
Etienne Balan
,
Chrystèle Sanloup
Article dans une revue
hal-01653380
v1
|
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Kr environment in feldspathic glass and melt: A high pressure, high temperature X-ray absorption study
Céline Crépisson
,
Chrystèle Sanloup
,
Laurent Cormier
,
Marc Blanchard
,
Jessica Hudspeth
et al.
Article dans une revue
hal-01867322
v1
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Infrared spectroscopic study of the synthetic Mg–Ni talc series
Marc Blanchard
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Merlin Meheut
,
Louise Delon
,
Mathilde Poirier
,
Pierre Micoud
et al.
Article dans une revue
hal-02107565
v1
|
|
Local environment of arsenic in sulfide minerals: insights from high-resolution X-ray spectroscopies, and first-principles calculations at the As K-edge
Pierre Le Pape
,
Marc Blanchard
,
Amélie Juhin
,
Rueff Jean-Pascal
,
Manoj Ducher
et al.
Article dans une revue
hal-02107588
v1
|
|
Theoretical isotopic fractionation between structural boron in carbonates and aqueous boric acid and borate ion
Etienne Balan
,
Johanna Noireaux
,
Vasileios Mavromatis
,
Giuseppe Saldi
,
Valérie Montouillout
et al.
Article dans une revue
hal-01628373
v1
|
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Equilibrium isotopic fractionation between aqueous Zn and minerals from first-principles calculations
Manoj Ducher
,
Marc Blanchard
,
Etienne Balan
Article dans une revue
hal-02107534
v1
|
|
Site-specific equilibrium isotopic fractionation of oxygen, carbon and calcium in apatite
Julie Aufort
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Loïc Ségalen
,
Christel Gervais
,
Lorenzo Paulatto
,
Marc Blanchard
et al.
Article dans une revue
hal-01598388
v1
|
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Infrared spectroscopic study of sulfate-bearing calcite from deep-sea bamboo coral
Etienne Balan
,
Julie Aufort
,
Sophie Pouillé
,
Marie Dabos
,
Marc Blanchard
et al.
Article dans une revue
hal-02107464
v1
|
|
Equilibrium Fractionation of Non-traditional Isotopes: a Molecular Modeling Perspective
Marc Blanchard
,
Etienne Balan
,
Edwin A Schauble
Article dans une revue
hal-02108218
v1
|
|
Van der Waals contribution to the relative stability of aqueous Zn(2+) coordination states
Manoj Ducher
,
Fabio Pietrucci
,
Etienne Balan
,
Guillaume Ferlat
,
Lorenzo Paulatto
et al.
Article dans une revue
hal-01542837
v1
|
|
Theoretical Raman spectrum and anharmonicity of tetrahedral OH defects in hydrous forsterite
Etienne Balan
,
Marc Blanchard
,
Michele Lazzeri
,
Jannick Ingrin
Article dans une revue
hal-01613308
v1
|
|
Effect of iron and trivalent cations on OH defects in olivine
Marc Blanchard
,
Jannick Ingrin
,
Etienne Balan
,
Istvan Kovacs
,
Anthony C. Withers
Article dans une revue
hal-02107418
v1
|
|
Combination of Inelastic Neutron Scattering Experiments and ab Initio Quantum Calculations for the Study of the Hydration Properties of Oriented Saponites
M. Jiménez-Ruiz
,
E. Ferrage
,
M. Blanchard
,
J. Fernandez-Castanon
,
Alfred Delville
et al.
Article dans une revue
hal-01935181
v1
|
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Equilibrium zinc isotope fractionation in Zn-bearing minerals from first-principles calculations
Manoj Ducher
,
Marc Blanchard
,
Etienne Balan
Article dans une revue
hal-01376665
v1
|
|
Arsenic incorporation in pyrite at ambient temperature at both tetrahedral S-I and octahedral Fe+II sites: evidence from EXAFS-DFT analysis
Pierre Le Pape
,
Marc Blanchard
,
Jessica Brest
,
Jean-Claude Boulliard
,
Maya Ikogou
et al.
Article dans une revue
hal-01401681
v1
|
|
First-principles study of boron speciation in calcite and aragonite
Etienne Balan
,
Fabio Pietrucci
,
Christel Gervais
,
Marc Blanchard
,
Jacques Schott
et al.
Article dans une revue
hal-01371923
v1
|
|
Strong electric fields at a prototypical oxide/water interface probed by ab initio molecular dynamics: MgO(001)
Sara Laporte
,
Fabio Finocchi
,
Lorenzo Paulatto
,
Marc Blanchard
,
Etienne Balan
et al.
Article dans une revue
hal-01323393
v1
|
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Pressure-induced phase transition in MnCO3and its implications on the deep carbon cycle
Eglantine Boulard
,
Alexander F. Goncharov
,
Marc Blanchard
,
Wendy L. Mao
Article dans une revue
hal-01222566
v1
|
|
Probing the local environment of substitutional Al3+ in goethite using X-ray absorption spectroscopy and first-principles calculations
Manoj Ducher
,
Marc Blanchard
,
Delphine Vantelon
,
Ruidy Nemausat
,
Delphine Cabaret
Article dans une revue
hal-01262097
v1
|
|
Equilibrium magnesium isotope fractionation between aqueous Mg2+ and carbonate minerals: Insights from path integral molecular dynamics
Carlos Pinilla
,
Marc Blanchard
,
Etienne Balan
,
Suresh K. Natarajan
,
Rodolphe Vuilleumier
et al.
Article dans une revue
hal-01222600
v1
|
|
Theoretical study of the local charge compensation and spectroscopic properties of B‑type carbonate defects in apatite
Haohao Yi
,
Etienne Balan
,
Christel Gervais
,
Loïc Segalen
,
Marc Blanchard
et al.
Article dans une revue
hal-01010568
v1
|
|
Identification of hydrogen defects linked to boron substitution in synthetic forsterite and natural olivine
J. Ingrin
,
I. Kovacs
,
E. Deloule
,
E. Balan
,
M. Blanchard
et al.
Article dans une revue
hal-01093338
v1
|
|
First-principles modeling of sulfate incorporation and 34S/32S isotopic fractionation in different calcium carbonates
Etienne Balan
,
Marc Blanchard
,
Carlos Pinilla
,
Michele Lazzeri
Article dans une revue
hal-01010570
v1
|
|
Contribution of interstitial OH groups to the incorporation of water in forsterite
Etienne Balan
,
Marc Blanchard
,
Michele Lazzeri
,
Jannick Ingrin
Article dans une revue
hal-01010567
v1
|
|
Infrared spectroscopic properties of goethite: anharmonic broadening, long‑range electrostatic effects and Al substitution
Marc Blanchard
,
Etienne Balan
,
Paola Giura
,
Keevin Béneut
,
Haohao Yi
et al.
Article dans une revue
hal-00981612
v1
|
|
Clumped fluoride-hydroxyl defects in forsterite:Implications for the upper-mantle
Céline Crépisson
,
Marc Blanchard
,
Hélène Bureau
,
Chrystèle Sanloup
,
Anthony C. Withers
et al.
Article dans une revue
hal-00959948
v1
|
|
Equilibrium fractionation of H and O isotopes in water from path integral molecular dynamics
Carlos Pinilla
,
Marc Blanchard
,
Etienne Balan
,
Guillaume Ferlat
,
Rodolphe Vuilleumier
et al.
Article dans une revue
hal-01010571
v1
|
|
Theoretical infrared spectrum of partially protonated cationic vacancies in forsterite
Celine Crepisson
,
Helene Bureau
,
Marc Blanchard
,
Jannick Ingrin
,
Etienne Balan
Article dans une revue
hal-00981620
v1
|
|
Reduced partition function ratios of iron and oxygen in goethite
Marc Blanchard
,
N. Dauphas
,
M.Y. Hu
,
M. Roskosz
,
E.E. Alp
et al.
Article dans une revue
hal-01096956
v1
|
|
Infrared signatures of OH-defects in wadsleyite: A first-principles study
Marc Blanchard
,
Mathilde Roberge
,
Etienne Balan
,
Guillaume Fiquet
,
Hélène Bureau
Article dans une revue
hal-00981446
v1
|
|
A carbonate-fluoride defect model for carbonate-rich fluorapatite
Haohao Yi
,
Etienne Balan
,
Christel Gervais
,
Loïc Ségalen
,
Franck Fayon
et al.
Article dans une revue
hal-00823261
v1
|
|
First-principles study of OH defects in zircon
Etienne Balan
,
Haohao Yii
,
Marc Blanchard
Article dans une revue
istex
hal-01010565
v1
|
|
Theoretical study of OH-defects in pure enstatite
Etienne Balan
,
Marc Blanchard
,
Haohao Yi
,
Jannick Ingrin
Article dans une revue
istex
hal-01010563
v1
|
|
Experimental and theoretical study of the vibrational properties of diaspore (a-AlOOH)
Simon Delattre
,
Etienne Balan
,
Michele Lazzeri
,
Marc Blanchard
,
Maxime Guillaumet
et al.
Article dans une revue
istex
hal-00668196
v1
|
|
First-principles investigation of equilibrium isotopic fractionation of O- and Si-isotopes between refractory solids and gases in the solar nebula
Marc Javoy
,
Etienne Balan
,
Merlin Méheut
,
Marc Blanchard
,
Michele Lazzeri
Article dans une revue
istex
hal-00668201
v1
|
|
First-principles simulation of arsenate adsorption on the (11̄2) surface of hematite
Marc Blanchard
,
Guillaume Morin
,
Michele Lazzeri
,
Etienne Balan
,
Ismaila Dabo
Geochimica et Cosmochimica Acta, 2012, 86, pp.182
Article dans une revue
hal-00745480
v1
|
|
Theoretical infrared spectrum of OH-defects in forsterite
Etienne Balan
,
Jannick Ingrin
,
Simon Delattre
,
Istvan Kovacs
,
Marc Blanchard
Article dans une revue
hal-00643638
v1
|
|
Spectroscopic investigation and theoretical modeling of kaolinite-group minerals and other low-temperature phases
Etienne Balan
,
Emmanuel Fritsch
,
Thierry Allard
,
Guillaume Morin
,
Maxime Guillaumet
et al.
Article dans une revue
istex
insu-03606500
v1
|
|
Line-broadening effects in the powder infrared spectrum of apatite
Etienne Balan
,
Simon Delattre
,
Damien Roche
,
Loïc Segalen
,
Guillaume Morin
et al.
Article dans une revue
istex
hal-00643649
v1
|
|
Spectroscopic investigation and theoretical modeling of kaolinite-group minerals and other low-temperature phases
Etienne Balan
,
Emmanuel Fritsch
,
Thierry Allard
,
Guillaume Morin
,
Maxime Guillaumet
et al.
Article dans une revue
istex
hal-00643665
v1
|
|
First-principles study of the structural and isotopic properties of Al- and OH-bearing hematite
Marc Blanchard
,
Guillaume Morin
,
Michele Lazzeri
,
Etienne Balan
Article dans une revue
istex
hal-00642496
v1
|
|
A computer simulation study of the effect of pressure on Mg diffusion in forsterite
Frederic Bejina
,
Marc Blanchard
,
Kate Wright
,
G. David Price
Article dans une revue
istex
hal-00420992
v1
|
|
Incorporation of water in iron-free ringwoodite: A first-principles study
Marc Blanchard
,
Etienne Balan
,
Kate Wright
Article dans une revue
hal-00420984
v1
|
|
Iron isotope fractionation between pyrite (FeS2), hematite (Fe2O3) and siderite (FeCO3): A first-principles density functional theory study
Marc Blanchard
,
Franck Poitrasson
,
Merlin Meheut
,
Michele Lazzeri
,
Francesco Mauri
et al.
Article dans une revue
istex
hal-00420994
v1
|
|
Theoretical infrared absorption coefficient of OH groups in minerals
Etienne Balan
,
Keith Refson
,
Marc Blanchard
,
Simon Delattre
,
Michele Lazzeri
et al.
Article dans une revue
hal-00333465
v1
|
|
Surface modes in the infrared spectrum of hydrous minerals: the OH stretching modes of bayerite
Etienne Balan
,
Marc Blanchard
,
Jean-François Hochepied
,
Michele Lazzeri
Article dans une revue
istex
hal-00333470
v1
|
|
A computer simulation study of the effect of pressure on Mg diffusion in forsterite
Frédéric B'Ejina
,
Marc Blanchard
,
Kate Wright
,
G. David Price
Article dans une revue
istex
hal-00532144
v1
|
|
First-principles calculation of the infrared spectrum of hematite
Marc Blanchard
,
Michele Lazzeri
,
Francesco Mauri
,
Etienne Balan
Article dans une revue
hal-00333556
v1
|
|
Arsenic incorporation into FeS2 pyrite and its influence on dissolution: A DFT study
Marc Blanchard
,
Maria Alfredsson
,
John Brodholt
,
Kate Wright
,
C. Richard A. Catlow
Article dans une revue
hal-00642487
v1
|
|
Adsorption of As(OH)3 on the (001) Surface of FeS2 Pyrite: A Quantum-mechanical DFT Study
Marc Blanchard
,
Kate Wright
,
Julian D. Gale
,
C. Richard A. Catlow
Article dans une revue
istex
hal-00642482
v1
|