Ab initio molecular dynamics simulation and free energy exploration of copper(I) complexation by chloride and bisulfide in hydrothermal fluids
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Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824 · see citing works
The missing term in effective pair potentials
Berendsen, H. J. C., Grigera, J. R., & Straatsma, T. P. (1987) · The Journal of Physical Chemistry · doi:10.1021/j100308a038 · Cited by 13,313 · see citing works
Unified Approach for Molecular Dynamics and Density-Functional Theory
Car, R., & Parrinello, M. (1985) · Physical Review Letters · doi:10.1103/physrevlett.55.2471 · Cited by 10,737 · see citing works
Laio, A., & Parrinello, M. (2002) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.202427399 · Cited by 5,626 · see citing works
Geochimica et Cosmochimica Acta
Blair, N. E. (1992) · Geochimica et Cosmochimica Acta · doi:10.1016/0016-7037(92)90334-f · Cited by 4,586 · see citing works
Geochemistry of hydrothermal ore deposits
(1997) · Choice Reviews Online · doi:10.5860/choice.35-2126 · Cited by 3,853 · see citing works
Helgeson, H. C., Kirkham, D. H., & Flowers, G. C. (1981) · American Journal of Science · doi:10.2475/ajs.281.10.1249 · Cited by 1,781 · see citing works
Laio, A., & Gervasio, F. L. (2008) · Reports on Progress in Physics · doi:10.1088/0034-4885/71/12/126601 · Cited by 1,619 · see citing works
Thermodynamics of hydrothermal systems at elevated temperatures and pressures
Helgeson, H. C. (1969) · American Journal of Science · doi:10.2475/ajs.267.7.729 · Cited by 1,546 · see citing works
Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials
Laasonen, K. E., Pasquarello, A., Car, R., Lee, C., & Vanderbilt, D. H. (1993) · Physical review. B, Condensed matter · doi:10.1103/physrevb.47.10142 · Cited by 1,443 · see citing works
Molecular Dynamics Simulation: Elementary Methods
Haile, J. M., Johnston, I., Mallinckrodt, A. J., et al. (1993) · Computers in Physics · doi:10.1063/1.4823234 · Cited by 1,343 · see citing works
Computer simulations of NaCl association in polarizable water
Smith, D. E., & Dang, L. X. (1994) · The Journal of Chemical Physics · doi:10.1063/1.466363 · Cited by 1,178 · see citing works
Molecular dynamics simulation, elementary methods
Pb (1993) · Journal of Molecular Structure THEOCHEM · doi:10.1016/0166-1280(93)87060-q · Cited by 1,042 · see citing works
Free energy from constrained molecular dynamics
Sprik, M., & Ciccotti, G. (1998) · The Journal of Chemical Physics · doi:10.1063/1.477419 · Cited by 944 · see citing works
Prediction of the thermodynamic properties of aqueous metal complexes to 1000°C and 5 kb
Sverjensky, D. A., Shock, E. L., & Helgeson, H. C. (1997) · Geochimica et Cosmochimica Acta · doi:10.1016/s0016-7037(97)00009-4 · Cited by 791 · see citing works
Driesner, T., & Heinrich, C. A. (2007) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2006.01.033 · Cited by 780 · see citing works
Helgeson, H. C., & Kirkham, D. H. (1974) · American Journal of Science · doi:10.2475/ajs.274.10.1089 · Cited by 751 · see citing works
Geochemical and Biogeochemical Reaction Modeling
Bethke, C. M. (2007) · Cambridge University Press eBooks · doi:10.1017/cbo9780511619670 · Cited by 726 · see citing works
Thermodynamic properties in SI
Reynolds, W. C. (1979) · Cited by 482 · see citing works
Helgeson, H. C., & Kirkham, D. H. (1974) · American Journal of Science · doi:10.2475/ajs.274.10.1199 · Cited by 475 · see citing works
Audétat, A., Günther, D., & Heinrich, C. A. (1998) · Science · doi:10.1126/science.279.5359.2091 · Cited by 397 · see citing works
Driesner, T. (2007) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2007.05.026 · Cited by 383 · see citing works
Lin, I.-C., Seitsonen, A. P., Tavernelli, I., & Röthlisberger, U. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct3001848 · Cited by 320 · see citing works
Hemley, J. J., Cygan, G. L., Fein, J. B., et al. (1992) · Economic Geology · doi:10.2113/gsecongeo.87.1.1 · Cited by 300 · see citing works
Crerar, D. A., & Barnes, H. L. (1976) · Economic Geology · doi:10.2113/gsecongeo.71.4.772 · Cited by 269 · see citing works
Hemley, J. J., & Hunt, J. P. (1992) · Economic Geology · doi:10.2113/gsecongeo.87.1.23 · Cited by 237 · see citing works
Olympic Dam ore genesis; a fluid-mixing model
Haynes, D. W., Cross, K. C., Bills, R. T., et al. (1995) · Economic Geology · doi:10.2113/gsecongeo.90.2.281 · Cited by 215 · see citing works
The role of sulfur in the formation of magmatic–hydrothermal copper–gold deposits
Seo, J. H., Guillong, M., & Heinrich, C. A. (2009) · Earth and Planetary Science Letters · doi:10.1016/j.epsl.2009.03.036 · Cited by 199 · see citing works
D’Angelo, P., Barone, V., Chillemi, G., Sanna, N., Meyer‐Klaucke, W., & Pavel, N. V. (2002) · Journal of the American Chemical Society · doi:10.1021/ja015685x · Cited by 197 · see citing works
Car–Parrinello molecular dynamics
Hutter, J. (2011) · Wiley Interdisciplinary Reviews Computational Molecular Science · doi:10.1002/wcms.90 · Cited by 182 · see citing works
Helgeson, H. C., Kirkham, D. H., & Flowers, G. C. (1981) · Medical Entomology and Zoology · Cited by 180 · see citing works
Palmer, D. A., Fernández‐Prini, R., Harvey, A. H., & Steam (2004) · Cited by 179 · see citing works
Zajacz, Z., Seo, J. H., Candela, P. A., et al. (2011) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2011.02.029 · Cited by 164 · see citing works
Xiao, Z., Gammons, C. H., & Williams‐Jones, A. E. (1998) · Geochimica et Cosmochimica Acta · doi:10.1016/s0016-7037(98)00228-2 · Cited by 154 · see citing works
Liu, W., & McPhail, D. (2005) · Chemical Geology · doi:10.1016/j.chemgeo.2005.04.009 · Cited by 152 · see citing works
Self-citationPokrovski, G. S., Tagirov, B. R., Jacques Schott, A., Hazemann, J., & Proux, O. (2009) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2009.06.007 · Cited by 149 · see citing works
Driesner, T., Seward, T. M., & Tironi, I. G. (1998) · Geochimica et Cosmochimica Acta · doi:10.1016/s0016-7037(98)00207-5 · Cited by 146 · see citing works
Brugger, J., Etschmann, B. E., Liu, W., et al. (2007) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2007.08.003 · Cited by 146 · see citing works
Self-citationHydrosulfide/sulfide complexes of copper(I)
Mountain, B. W., & Seward, T. M. (2003) · Geochimica et Cosmochimica Acta · doi:10.1016/s0016-7037(03)00303-x · Cited by 141 · see citing works
Fulton, J. L., Hoffmann, M. M., Darab, J. G., et al. (2000) · The Journal of Physical Chemistry A · doi:10.1021/jp001949a · Cited by 128 · see citing works
Bühl, M., Kabrede, H., Diss, R., & Wipff, G. (2006) · Journal of the American Chemical Society · doi:10.1021/ja057301z · Cited by 122 · see citing works
Molecular Simulation Analysis and X-ray Absorption Measurement of Ca2+, K+ and Cl- Ions in Solution
Dang, L. X., Schenter, G. K., Glezakou, V., et al. (2006) · The Journal of Physical Chemistry B · doi:10.1021/jp064661f · Cited by 122 · see citing works
Seyfried, W. E., & Ding, K. (1993) · Geochimica et Cosmochimica Acta · doi:10.1016/0016-7037(93)90083-9 · Cited by 122 · see citing works
Car–Parrinello Molecular Dynamics on Massively Parallel Computers
Hutter, J., & Curioni, A. (2005) · ChemPhysChem · doi:10.1002/cphc.200500059 · Cited by 118 · see citing works
Etschmann, B. E., Liu, W., Testemale, D., et al. (2010) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2010.05.013 · Cited by 111 · see citing works
Self-citationMolecular dynamics simulations of aqueous NaCl solutions at high pressures and temperatures
Brodholt, J. P. (1998) · Chemical Geology · doi:10.1016/s0009-2541(98)00066-7 · Cited by 109 · see citing works
Fulton, J. L., Hoffmann, M. M., & Darab, J. G. (2000) · Chemical Physics Letters · doi:10.1016/s0009-2614(00)01110-6 · Cited by 108 · see citing works
Archibald, S. M., Migdisov, A., & Williams‐Jones, A. E. (2002) · Geochimica et Cosmochimica Acta · doi:10.1016/s0016-7037(01)00867-5 · Cited by 108 · see citing works
Mountain, B. W., & Seward, T. M. (1999) · Geochimica et Cosmochimica Acta · doi:10.1016/s0016-7037(98)00288-9 · Cited by 105 · see citing works
Chloride complexes of copper(I) chloride in aqueous solution
Fritz, J. J. (1980) · The Journal of Physical Chemistry · doi:10.1021/j100455a006 · Cited by 101 · see citing works
Hoffmann, M. M., Darab, J. G., Palmer, B. J., & Fulton, J. L. (1999) · The Journal of Physical Chemistry A · doi:10.1021/jp990435c · Cited by 98 · see citing works
Studies on free energy calculations. I. Thermodynamic integration using a polynomial path
Resat, H., & Mezei, M. (1993) · The Journal of Chemical Physics · doi:10.1063/1.465902 · Cited by 96 · see citing works
Sherman, D. Μ., & Collings, M. D. (2002) · Geochemical Transactions · doi:10.1039/b208671a · Cited by 92 · see citing works
Self-citationLiu, W., McPhail, D., & Brugger, J. (2001) · Geochimica et Cosmochimica Acta · doi:10.1016/s0016-7037(01)00631-7 · Cited by 90 · see citing works
Self-citationSherman, D. M., & Collings, M. D. (2002) · Geochemical Transactions · doi:10.1186/1467-4866-3-102 · Cited by 87
Self-citationMangold, M., Rolland, L., Costanzo, F., et al. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct100715x · Cited by 84 · see citing works
Liu, W., Brugger, J., McPhail, D., et al. (2002) · Geochimica et Cosmochimica Acta · doi:10.1016/s0016-7037(02)00942-0 · Cited by 78 · see citing works
Self-citationComplexation of Cu+ in Hydrothermal NaCl Brines: Ab initio molecular dynamics and energetics
Sherman, D. Μ. (2006) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2006.09.015 · Cited by 76 · see citing works
Self-citationD’Angelo, P., Roscioni, O. M., Chillemi, G., et al. (2006) · Journal of the American Chemical Society · doi:10.1021/ja0562503 · Cited by 69 · see citing works
Zeng, X., Hu, H., Hu, X., Cohen, A. J., & Yang, W. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2832946 · Cited by 68 · see citing works
Probing ore deposits formation: New insights and challenges from synchrotron and neutron studies
Brugger, J., Pring, A., Reith, F., Ryan, C. G., Etschmann, B. E., Liu, W., O’Neill, B., & Ngothai, Y. (2009) · Radiation Physics and Chemistry · doi:10.1016/j.radphyschem.2009.03.071 · Cited by 65 · see citing works
Self-citationCopper speciation in vapor-phase fluid inclusions from the Mole Granite, Australia
Mavrogenes, J., Berry, A. J., Newville, M. G., et al. (2002) · American Mineralogist · doi:10.2138/am-2002-1011 · Cited by 63 · see citing works
Beret, E. C., Martínez, J. M., Pappalardo, R. R., et al. (2008) · Journal of Chemical Theory and Computation · doi:10.1021/ct800010q · Cited by 60 · see citing works
Hydrothermal solution structure
Seward, T. M., & Driesner, T. (2004) · Elsevier eBooks · doi:10.1016/b978-012544461-3/50006-5 · Cited by 57 · see citing works
Fulton, J. L., Kathmann, S. M., Schenter, G. K., et al. (2009) · The Journal of Physical Chemistry A · doi:10.1021/jp9064906 · Cited by 57 · see citing works
Sherman, D. Μ. (2010) · Geofluids · doi:10.1111/j.1468-8123.2009.00269.x · Cited by 56 · see citing works
Self-citationDensity Functional Theory Study of Uranium(VI) Aquo Chloro Complexes in Aqueous Solution
Bühl, M., Sieffert, N., Golubnychiy, V., & Wipff, G. (2008) · The Journal of Physical Chemistry A · doi:10.1021/jp710093w · Cited by 55 · see citing works
Hack, A. C., & Mavrogenes, J. (2006) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2006.04.035 · Cited by 55 · see citing works
Liu, W., Etschmann, B. E., Foran, G. J., Shelley, M., & Brugger, J. (2007) · American Mineralogist · doi:10.2138/am.2007.2225 · Cited by 54 · see citing works
Self-citationFree energy calculations for a flexible water model
Habershon, S., & Manolopoulos, D. E. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c1cp21520e · Cited by 49 · see citing works
Liu, W., Brugger, J., Etschmann, B. E., et al. (2008) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2008.05.056 · Cited by 48 · see citing works
Self-citationHydration mechanisms of Cu2+: tetra-, penta- or hexa-coordinated?
Liu, X., Lu, X., Meijer, E. J., et al. (2010) · Physical Chemistry Chemical Physics · doi:10.1039/c001916j · Cited by 48 · see citing works
Molecular Dynamics simulation of aqueous ZnC12solutions
HARRIS, D. J., Brodholt, J. P., Harding, J. H., & Sherman, D. Μ. (2001) · Molecular Physics · doi:10.1080/00268970010015588 · Cited by 47 · see citing works
Self-citationLiu, X., Lu, X., Wang, R., et al. (2010) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2010.10.008 · Cited by 44 · see citing works
Terrier, C., Vitorge, P., Gaigeot, M., et al. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3460813 · Cited by 41 · see citing works
Liu, X., Lu, X., Wang, R., et al. (2011) · Chemical Geology · doi:10.1016/j.chemgeo.2011.11.034 · Cited by 40 · see citing works
Cauzid, J., Philippot, P., Martínez‐Criado, G., et al. (2007) · Chemical Geology · doi:10.1016/j.chemgeo.2007.09.001 · Cited by 39 · see citing works
Etschmann, B. E., Black, J. R., Grundler, P. V., et al. (2011) · RSC Advances · doi:10.1039/c1ra00708d · Cited by 38 · see citing works
Acid dissociation mechanisms of Si(OH)4 and Al(H2O)63+ in aqueous solution
Liu, X., Lu, X., Meijer, E. J., et al. (2009) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2009.10.032 · Cited by 37 · see citing works
Harris, D. J., Brodholt, J. P., & Sherman, D. Μ. (2003) · The Journal of Physical Chemistry A · doi:10.1021/jp026098g · Cited by 34 · see citing works
Self-citationQuantum Chemistry and Classical Simulations of Metal Complexes in Aqueous Solutions
Sherman, D. Μ. (2001) · Reviews in Mineralogy and Geochemistry · doi:10.2138/rmg.2001.42.8 · Cited by 30 · see citing works
Self-citationLiu, W., Borg, S. J., Etschmann, B. E., Mei, Y., & Brugger, J. (2012) · Chemical Geology · doi:10.1016/j.chemgeo.2011.12.018 · Cited by 29 · see citing works
Self-citationUnderstanding hydration of Zn2+ in hydrothermal fluids with ab initio molecular dynamics
Liu, X., Lu, X., Wang, R., & Meijer, E. J. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c0cp03005h · Cited by 28 · see citing works
Representation of the solubility of copper(I) chloride in solutions of various aqueous chlorides
Fritz, J. J. (1981) · The Journal of Physical Chemistry · doi:10.1021/j150607a031 · Cited by 26 · see citing works
Hydrothermal Solution Structure: Experiments and Computer Simulations
Seward, T. M., & Driesner, T. (2005) · ChemInform · doi:10.1002/chin.200535307 · Cited by 24 · see citing works
Bühl, M., & Golubnychiy, V. (2007) · Inorganic Chemistry · doi:10.1021/ic701431u · Cited by 23 · see citing works
Titanium in subduction zone fluids: First insights from ab initio molecular metadynamics simulations
van Sijl, J., Allan, N. L., Davies, G. R., et al. (2010) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2010.01.031 · Cited by 23 · see citing works
MPSA effects on copper electrodeposition investigated by molecular dynamics simulations
Guymon, C. G., Harb, J. N., Rowley, R. L., et al. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2824928 · Cited by 20 · see citing works
Mambote, R. C. M., Krijgsman, P., & Reuter, M. A. (2003) · Minerals Engineering · doi:10.1016/s0892-6875(02)00253-4 · Cited by 20 · see citing works
An Ab Initio Molecular Dynamics Study on the Hydrolysis of the Po(IV) Aquaion in Water
Ayala, R., Spezia, R., Vuilleumier, R., et al. (2010) · The Journal of Physical Chemistry B · doi:10.1021/jp1010956 · Cited by 19 · see citing works
Bühl, M., & Grenthe, I. (2011) · Dalton Transactions · doi:10.1039/c1dt10796h · Cited by 11 · see citing works
The Thermodynamics of Hydrothermal Systems
Anderson, G. M. (1998) · doi:10.5382/rev.10.01 · Cited by 10 · see citing works
Flagged first, then by citations
Research works printed but not linked: 2
- Akinfiev, 2001, Thermodynamic description of chloride, hydrosulfide, and hydroxo complexes of Ag(I), Cu(I), and Au(I) at temperatures of 25–500°C and pressures of 1–2000 bar, Geochem. Int., 39, 990
- Var’yash, 1992, Cu(I) complexing in NaCl solutions at 300 and 350°C, Geochem. Int., 29, 84
Cited by
Sorted by citations
Mei, Y., Sherman, D. M., Liu, W., Etschmann, B., Testemale, D., & Brugger, J. (2015) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2014.09.023 · Cited by 124 · see citing works
Self-citation
- Authors
- Mei, Y., Sherman, D. M., Liu, W., & Brugger, J.
- Affiliations
- Commonwealth Scientific and Industrial Research Organisation (AU)
- South Australian Museum (AU)
- Corresponding author
- Brugger, Joël
- Venue
- Geochimica et Cosmochimica Acta
- Publisher
- Elsevier BV
- Published
- 2013-02
- Volume
- 102
- Pages
- 45-64
- ISSN
- 0016-7037 (ISSN-L)
- OpenAlex
- W1979042248
- Semantic Scholar
- 66c7e90264364f276c6561a0301fddb1a066a63a
- Cited by
- 96
- References
- 92
- Citations by year
- 2026: 3 · 2025: 6 · 2024: 2 · 2023: 6 · 2022: 9 · 2021: 7 · 2020: 10 · 2019: 5 · 2018: 10 · 2017: 5 · 2016: 8 · 2015: 12 · 2014: 9 · 2013: 4
- FWCI
- 9.62
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Geochimica et Cosmochimica Acta (publishedVersion)
- Adelaide Research & Scholarship (AR&S) (University of Adelaide) (submittedVersion)
- Bristol Research (University of Bristol) (submittedVersion)
- Funders
- Sight Research UK (NE/I02349X/1)
- University of Bristol
- Commonwealth Scientific and Industrial Research Organisation
- University of Adelaide
- Natural Environment Research Council (NE/I02349X/1)
- Australian Research Council (DP0878903)
- Topics
- Physical Sciences › Earth and Planetary Sciences › Geochemistry and Petrology › Geochemistry and Elemental Analysis
- Physical Sciences › Chemical Engineering › Filtration and Separation › Chemical and Physical Properties in Aqueous Solutions
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Keywords
- copper(I) complexes, chloride ligands, hydrosulfide, hydrothermal fluids, copper transport, mixed-ligand complexes, stability constants, thermodynamic integration, high-temperature aqueous solutions, CuCl2
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