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Title: Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations

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Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Biological and Environmental Research (BER)
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1353314; OSTI ID: 1367658
Report Number(s):
Journal ID: ISSN 1467-4866; 3; PII: 40
Grant/Contract Number:  
AC06-76RLO 1830; AC05-76RL01830; AC06-76RL01830
Resource Type:
Published Article
Journal Name:
Geochemical Transactions
Additional Journal Information:
Journal Name: Geochemical Transactions Journal Volume: 18 Journal Issue: 1; Journal ID: ISSN 1467-4866
Springer Science + Business Media
Country of Publication:
United Kingdom
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Goethite; Goethite (100) surface; Fe-oxyhydroxide; Mineral water interface; Dissociative exchange; Ab initio molecular dynamics; DFT; Electronic structure; Bond valence theory; Water interaction with mineral surface; Condensed matter Grimme corrections

Citation Formats

Chen, Ying, Bylaska, Eric J., and Weare, John H. Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations. United Kingdom: N. p., 2017. Web. doi:10.1186/s12932-017-0040-5.
Chen, Ying, Bylaska, Eric J., & Weare, John H. Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations. United Kingdom. doi:10.1186/s12932-017-0040-5.
Chen, Ying, Bylaska, Eric J., and Weare, John H. Fri . "Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations". United Kingdom. doi:10.1186/s12932-017-0040-5.
title = {Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations},
author = {Chen, Ying and Bylaska, Eric J. and Weare, John H.},
abstractNote = {},
doi = {10.1186/s12932-017-0040-5},
journal = {Geochemical Transactions},
number = 1,
volume = 18,
place = {United Kingdom},
year = {2017},
month = {3}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1186/s12932-017-0040-5

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Cited by: 3 works
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