E. Balan, M. Blanchard, C. Pinilla, and M. Lazzeri, First-principles modeling of sulfate incorporation and 34S/32S isotopic fractionation in different calcium carbonates, Chemical Geology, vol.374, issue.375, pp.374-375, 2014.
DOI : 10.1016/j.chemgeo.2014.03.004
URL : https://hal.archives-ouvertes.fr/hal-01010570

E. Balan, F. Pietrucci, C. Gervais, M. Blanchard, J. Schott et al., First-principles study of boron speciation in calcite and aragonite, Geochimica et Cosmochimica Acta, vol.193, pp.119-131, 2016.
DOI : 10.1016/j.gca.2016.07.026
URL : https://hal.archives-ouvertes.fr/hal-01371923

E. Balan, J. Aufort, S. Pouillé, M. Dabos, M. Blanchard et al., Infrared spectroscopic study of sulfate-bearing calcite from deep-sea bamboo coral, European Journal of Mineralogy, vol.29, issue.3, pp.397-408, 2017.
DOI : 10.1127/ejm/2017/0029-2611

S. Baroni, S. De-gironcoli, A. Dal-corso, and P. Giannozzi, Phonons and related crystal properties from density-functional perturbation theory, Reviews of Modern Physics, vol.65, issue.220, pp.515-561, 2001.
DOI : 10.1103/PhysRevLett.65.353

J. Bigeleisen and M. G. Mayer, Calculation of Equilibrium Constants for Isotopic Exchange Reactions, The Journal of Chemical Physics, vol.31, issue.5, pp.261-267, 1947.
DOI : 10.1063/1.1750707

M. Blanchard, E. Balan, and E. Schauble, Equilibrium Fractionation of Non-traditional Isotopes: a Molecular Modeling Perspective, Reviews in Mineralogy and Geochemistry, vol.82, issue.1, pp.27-63, 2017.
DOI : 10.2138/rmg.2017.82.2

O. Branson, K. Kaczmarek, S. A. Refern, S. Misra, G. Langer et al., The coordination and distribution of B in foraminiferal calcite, Earth and Planetary Science Letters, vol.416, pp.67-72, 2015.
DOI : 10.1016/j.epsl.2015.02.006

D. J. Depaolo, Surface kinetic model for isotopic and trace element fractionation during precipitation of calcite from aqueous solutions, Geochimica et Cosmochimica Acta, vol.75, issue.4, pp.1039-1056, 2011.
DOI : 10.1016/j.gca.2010.11.020

R. Dupuis, M. Benoit, E. Nardin, and M. Méheut, Fractionation of silicon isotopes in liquids: The importance of configurational disorder, Chemical Geology, vol.396, pp.396-239, 2015.
DOI : 10.1016/j.chemgeo.2014.12.027

R. Dupuis, M. Benoit, M. E. Tuckerman, and M. Méheut, (aq), Accounts of Chemical Research, vol.50, issue.7, pp.1597-1605, 2017.
DOI : 10.1021/acs.accounts.6b00607

R. I. Gabitov, C. Rollion-bard, A. Tripati, and A. Sadekov, In situ study of boron partitioning between calcite and fluid at different crystal growth rates, Geochimica et Cosmochimica Acta, vol.137, pp.81-92, 2014.
DOI : 10.1016/j.gca.2014.04.014

K. F. Garrity, J. W. Bennett, K. M. Rabe, and D. Vanderbilt, Pseudopotentials for high-throughput DFT calculations, Computational Materials Science, vol.81, pp.446-452, 2014.
DOI : 10.1016/j.commatsci.2013.08.053

N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello et al., Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials, J, p.395502, 2009.
URL : https://hal.archives-ouvertes.fr/hal-00717147

T. R. Gilson, Characterisation of ortho- and meta-boric acids in the vapour phase, Journal of the Chemical Society, Dalton Transactions, issue.9, pp.2463-2466, 1991.
DOI : 10.1039/dt9910002463

L. B. Gower, Biomimetic Model Systems for Investigating the Amorphous Precursor Pathway and Its Role in Biomineralization, Chemical Reviews, vol.108, issue.11, pp.4551-4627, 2008.
DOI : 10.1021/cr800443h

N. G. Hemming and G. N. Hanson, Boron isotopic composition and concentration in modern marine carbonates, Geochimica et Cosmochimica Acta, vol.56, issue.1, pp.537-543, 1992.
DOI : 10.1016/0016-7037(92)90151-8

N. G. Hemming, R. J. Reeder, and S. R. Hart, Growth-step-selective incorporation of boron on the calcite surface, Geochimica et Cosmochimica Acta, vol.62, issue.17, pp.2915-2922, 1998.
DOI : 10.1016/S0016-7037(98)00214-2

M. Y. Hobbs and E. J. Reardon, Effect of pH on boron coprecipitation by calcite: further evidence for nonequilibrium partitioning of trace elements, Geochimica et Cosmochimica Acta, vol.63, issue.7-8, pp.1013-1021, 1999.
DOI : 10.1016/S0016-7037(98)00311-1

K. Kaczmarek, G. Nehrke, S. Misra, J. Bijma, and H. Elderfield, Investigating the effects of growth rate and temperature on the B/Ca ratio and ?? 11 B during inorganic calcite formation, Chemical Geology, vol.421, pp.81-92, 2016.
DOI : 10.1016/j.chemgeo.2015.12.002

K. Klochko, A. J. Kaufman, W. Yao, R. H. Byrne, and J. A. Tossell, Experimental measurement of boron isotope fractionation in seawater, Earth and Planetary Science Letters, vol.248, issue.1-2, pp.276-285, 2006.
DOI : 10.1016/j.epsl.2006.05.034

K. Klochko, G. D. Cody, J. A. Tossell, P. Dera, and A. J. Kaufman, Re-evaluating boron speciation in biogenic calcite and aragonite 11 B MAS NMR, 2009.

P. M. Kowalski, B. Wunder, and S. Jahn, Ab initio prediction of equilibrium boron isotope fractionation between minerals and aqueous fluids at high P and T, Geochimica et Cosmochimica Acta, vol.101, 2013.
DOI : 10.1016/j.gca.2012.10.007

E. Lemarchand, J. Schott, and J. Gaillardet, Boron isotopic fractionation related to boron sorption on humic acid and the structure of surface complexes formed, Geochimica et Cosmochimica Acta, vol.69, issue.14, 2005.
DOI : 10.1016/j.gca.2005.02.024
URL : https://hal.archives-ouvertes.fr/hal-00316620

E. Lemarchand, J. Schott, and J. Gaillardet, How surface complexes impact boron isotope fractionation: Evidence from Fe and Mn oxides sorption experiments, Earth and Planetary Science Letters, vol.260, issue.1-2, pp.277-296, 2007.
DOI : 10.1016/j.epsl.2007.05.039
URL : https://hal.archives-ouvertes.fr/hal-00311695

Y. Liu and J. A. Tossell, Ab initio molecular orbital calculations for boron isotope fractionations on boric acids and borates, Geochimica et Cosmochimica Acta, vol.69, issue.16, pp.3995-4006, 2005.
DOI : 10.1016/j.gca.2005.04.009

Q. Liu, J. A. Tossell, and Y. Liu, On the proper use of the Bigeleisen???Mayer equation and corrections to it in the calculation of isotopic fractionation equilibrium constants, Geochimica et Cosmochimica Acta, vol.74, issue.24, pp.6965-6983, 2010.
DOI : 10.1016/j.gca.2010.09.014

V. Mavromatis, Q. Gautier, O. Bosc, and J. Schott, Kinetics of Mg partition and Mg stable isotope fractionation during its incorporation in calcite, Geochimica et Cosmochimica Acta, vol.114, 2013.
DOI : 10.1016/j.gca.2013.03.024

V. Mavromatis, V. Montouillout, J. Noireaux, J. Gaillardet, and J. Schott, Characterization of boron incorporation and speciation in calcite and aragonite from co-precipitation experiments under controlled pH, temperature and precipitation rate, Geochimica et Cosmochimica Acta, vol.150, pp.299-313, 2015.
DOI : 10.1016/j.gca.2014.10.024

V. Mavromatis, B. Purgstaller, M. Dietzel, D. Buhl, A. Immenhauser et al., Impact of amorphous precursor phases on magnesium isotope signatures of Mg-calcite, Earth and Planetary Science Letters, vol.464, pp.227-236, 2017.
DOI : 10.1016/j.epsl.2017.01.031

M. Méheut, M. Lazzeri, E. Balan, and F. Mauri, Equilibrium isotopic fractionation in the kaolinite, quartz, water system: Prediction from first-principles density-functional theory, Geochimica et Cosmochimica Acta, vol.71, issue.13, pp.3170-3181, 2007.
DOI : 10.1016/j.gca.2007.04.012

M. Méheut, M. Lazzeri, E. Balan, and F. Mauri, Structural control over equilibrium silicon and oxygen isotopic fractionation: A first-principles density-functional theory study, Chemical Geology, vol.258, issue.1-2, pp.28-37, 2009.
DOI : 10.1016/j.chemgeo.2008.06.051

E. A. Schauble, Silicon isotope fractionation in silicate minerals: insights from first-principles models of phyllosilicates, albite and pyrope, 2014.

O. Nir, A. Vengosh, J. S. Harkness, G. S. Dwyer, and O. Lahav, Direct measurement of the boron isotope fractionation factor: Reducing the uncertainty in reconstructing ocean paleo-pH, Earth and Planetary Science Letters, vol.414, pp.1-5, 2015.
DOI : 10.1016/j.epsl.2015.01.006

J. Noireaux, V. Mavromatis, J. Gaillardet, J. Schott, V. Montouillout et al., Crystallographic control on the boron isotope paleo-pH proxy, Earth and Planetary Science Letters, vol.430, pp.398-407, 2015.
DOI : 10.1016/j.epsl.2015.07.063

D. L. Parkhurst and C. Appelo, Description of input and examples for PHREEQC version 3 : a computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations, USGS Numbered Series 6-A43, U.S. Geological Survey, 2013.

D. Peak, G. W. Luther, and D. L. Sparks, ATR-FTIR spectroscopic studies of boric acid adsorption on hydrous ferric oxide, Geochimica et Cosmochimica Acta, vol.67, issue.14, pp.2551-2560, 2003.
DOI : 10.1016/S0016-7037(03)00096-6

J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Physical Review Letters, vol.80, issue.18, pp.3865-3868, 1996.
DOI : 10.1063/1.446965

P. Richet, Y. Bottinga, and M. Javoy, A Review of Hydrogen, Carbon, Nitrogen, Oxygen, Sulphur, and Chlorine Stable Isotope Fractionation Among Gaseous Molecules, Annual Review of Earth and Planetary Sciences, vol.5, issue.1, pp.65-110, 1977.
DOI : 10.1146/annurev.ea.05.050177.000433
URL : https://hal.archives-ouvertes.fr/insu-01442296

C. Rollion-bard, D. Blamart, J. Trebosc, G. Tricot, A. Mussi et al., Boron isotopes as pH proxy: A new look at boron speciation in deep-sea corals using 11B MAS NMR and EELS, Geochimica et Cosmochimica Acta, vol.75, issue.4, pp.1003-1012, 2011.
DOI : 10.1016/j.gca.2010.11.023
URL : https://hal.archives-ouvertes.fr/hal-00595369

E. Ruiz-agudo, C. V. Putnis, M. Kowacz, M. Ortega-huertas, and A. Putnis, Boron incorporation into calcite during growth: Implications for the use of boron in carbonates as a pH proxy, Earth and Planetary Science Letters, vol.345, issue.348, pp.345-348, 2012.
DOI : 10.1016/j.epsl.2012.06.032

J. R. Rustad and E. J. Bylaska, (aq), Journal of the American Chemical Society, vol.129, issue.8, pp.2222-2223, 2007.
DOI : 10.1021/ja0683335

J. R. Rustad, S. L. Nelmes, V. E. Jackson, and D. A. Dixon, (g), Aqueous Carbonate Species, and Carbonate Minerals, The Journal of Physical Chemistry A, vol.112, issue.3, pp.542-555, 2008.
DOI : 10.1021/jp076103m

J. R. Rustad and P. Zarzycki, Calculation of site-specific carbon-isotope fractionation in pedogenic oxide minerals, Proc. Nat. Acad. Sci. 105, pp.297-10301, 2008.
DOI : 10.1063/1.1563619

J. R. Rustad, E. J. Bylaska, V. E. Jackson, and D. A. Dixon, Calculation of boron-isotope fractionation between B(OH)3(aq) and, Geochimica et Cosmochimica Acta, vol.74, issue.10, pp.2843-2850, 2010.
DOI : 10.1016/j.gca.2010.02.032

J. R. Rustad, Computational isotope geochemistry In: Molecular Modeling of Geochemical Reactions: An Introduction, pp.151-176, 2016.

C. Sanchez-valle, B. Reynard, I. Daniel, C. Lecuyer, I. Martinez et al., Boron isotopic fractionation between minerals and fluids: New insights from in situ high pressure-high temperature vibrational spectroscopic data, Geochimica et Cosmochimica Acta, vol.69, issue.17, pp.4301-4313, 2005.
DOI : 10.1016/j.gca.2005.03.054
URL : https://hal.archives-ouvertes.fr/hal-00101739

E. A. Schauble, P. Ghosh, and J. M. Eiler, Preferential formation of 13C???18O bonds in carbonate minerals, estimated using first-principles lattice dynamics, Geochimica et Cosmochimica Acta, vol.70, issue.10, pp.2510-2529, 2006.
DOI : 10.1016/j.gca.2006.02.011

S. Sen, J. F. Stebbins, N. G. Hemming, and B. Ghosh, Coordination environments of B impurities in calcite and aragonite polymorphs: A 11 B MAS NMR study, Am. Mineral, vol.79, pp.819-825, 1994.

A. J. Spivack, C. You, and H. J. Smith, Foraminiferal boron isotope ratios as a proxy for surface ocean pH over the past 21 Myr, Nature, vol.363, issue.6425, pp.149-151, 1993.
DOI : 10.1038/363149a0

J. A. Stewart, E. Anagnostou, and G. L. Foster, An improved boron isotope pH proxy calibration for the deep-sea coral Desmophyllum dianthus through sub-sampling of fibrous aragonite, Chemical Geology, vol.447, pp.148-160, 2016.
DOI : 10.1016/j.chemgeo.2016.10.029

J. A. Tossell, Boric acid adsorption on humic acids: Ab initio calculation of structures, stabilities, 11B NMR and 11B,10B isotopic fractionations of surface complexes, Geochimica et Cosmochimica Acta, vol.70, issue.20, pp.5089-5103, 2006.
DOI : 10.1016/j.gca.2006.08.014

J. Uchikawa, D. E. Penman, J. C. Zachos, and R. E. Zeebe, Experimental evidence for kinetic effects on B/Ca in synthetic calcite: Implications for potential B(OH)4??? and B(OH)3 incorporation, Geochimica et Cosmochimica Acta, vol.150, pp.171-191, 2015.
DOI : 10.1016/j.gca.2014.11.022

A. Vengosh, Y. Kolodny, A. Starinsky, A. R. Chivas, and M. T. Mcculloch, Coprecipitation and isotopic fractionation of boron in modern biogenic carbonates, Geochimica et Cosmochimica Acta, vol.55, issue.10, 1991.
DOI : 10.1016/0016-7037(91)90455-E

E. B. Watson, A conceptual model for near-surface kinetic controls on the trace-element and stable isotope composition of abiogenic calcite crystals 1 1Associate editor: R.H. Byrne, Geochimica et Cosmochimica Acta, vol.68, issue.7, pp.1473-1488, 2004.
DOI : 10.1016/j.gca.2003.10.003

J. M. Watkins, D. J. Depaolo, and E. B. Watson, Kinetic fractionation of nontraditional stable isotopes by diffusion and crystal growth reactions, 2017.

R. E. Zeebe, A. Sanyal, J. D. Ortiz, and D. A. Wolf-gladrow, A theoretical study of the kinetics of the boric acid???borate equilibrium in seawater, Marine Chemistry, vol.73, issue.2, pp.113-124, 2001.
DOI : 10.1016/S0304-4203(00)00100-6

R. E. Zeebe, Stable boron isotope fractionation between dissolved B(OH)3 and B(OH)4???, Geochimica et Cosmochimica Acta, vol.69, issue.11, pp.2753-2766, 2005.
DOI : 10.1016/j.gca.2004.12.011

S. Zhang, M. J. Henehan, P. M. Hull, R. P. Reid, D. S. Hardisty et al., Investigating controls on boron isotope ratios in shallow marine carbonates, Earth and Planetary Science Letters, vol.458, pp.380-393, 2017.
DOI : 10.1016/j.epsl.2016.10.059

Y. Zhou, Y. Fang, C. Fang, F. Zhu, H. Ge et al., Solution structure of energy stored system I: Aqua-B(OH)4 ? : A DFT ? molecular dynamics, and B B4 sol, 2013.