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Rustad, James R., Felmy, Andrew R., Rosso, Kevin M., Bylaska, Eric J. (2003) Ab initio investigation of the structures of NaOH hydrates and their Na+and OH−coordination polyhedra. American Mineralogist, 88 (2) 436-449 doi:10.2138/am-2003-2-320

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Reference TypeJournal (article/letter/editorial)
TitleAb initio investigation of the structures of NaOH hydrates and their Na+and OH−coordination polyhedra
JournalAmerican Mineralogist
AuthorsRustad, James R.Author
Felmy, Andrew R.Author
Rosso, Kevin M.Author
Bylaska, Eric J.Author
Year2003 (February)Volume88
Issue2
PublisherMineralogical Society of America
DOIdoi:10.2138/am-2003-2-320Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID394791Long-form Identifiermindat:1:5:394791:7
GUID0
Full ReferenceRustad, James R., Felmy, Andrew R., Rosso, Kevin M., Bylaska, Eric J. (2003) Ab initio investigation of the structures of NaOH hydrates and their Na+and OH−coordination polyhedra. American Mineralogist, 88 (2) 436-449 doi:10.2138/am-2003-2-320
Plain TextRustad, James R., Felmy, Andrew R., Rosso, Kevin M., Bylaska, Eric J. (2003) Ab initio investigation of the structures of NaOH hydrates and their Na+and OH−coordination polyhedra. American Mineralogist, 88 (2) 436-449 doi:10.2138/am-2003-2-320
In(2003, February) American Mineralogist Vol. 88 (2) Mineralogical Society of America

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Rosso, Kevin M., Rustad, James R. (2001) Structures and energies of AlOOH and FeOOH polymorphs from plane wave pseudopotential calculations. American Mineralogist, 86 (3) 312-317 doi:10.2138/am-2001-2-314
Rustad, James R., Felmy, Andrew R., Bylaska, Eric J. (2003) Molecular simulation of the magnetite-water interface. Geochimica et Cosmochimica Acta, 67 (5) 1001-1016 doi:10.1016/s0016-7037(02)00900-6
Felmy, Andrew R., Mason, Marvin J., Gassman, Paul L., McCready, David E. (2003) The formation of Sr silicates at low temperature and the solubility product of tobermorite-like Sr5Si6O16(OH)2.5H2O. American Mineralogist, 88 (1) 73-79 doi:10.2138/am-2003-0109
Rustad, James R., Bylaska, Eric J. (2007) Ab Initio Calculation of Isotopic Fractionation in B(OH)3(aq) and BOH4-(aq) Journal Of The American Chemical Society, 129 (8) 2222-2223 doi:10.1021/ja0683335
Ross, Nancy L., Gibbs, G.V., Rosso, Kevin M. (2003) Potential docking sites and positions of hydrogen in high-pressure silicates. American Mineralogist, 88 (10) 1452-1459 doi:10.2138/am-2003-1009
Martínez-Alonso, Sara, Rustad, James R., Goetz, Alexander F.H. (2002) Ab initio quantum mechanical modeling of infrared vibrational frequencies of the OH group in dioctahedral phyllosilicates. Part II: Main physical factors governing the OH vibrations. American Mineralogist, 87 (8) 1224-1234 doi:10.2138/am-2002-8-922
Martínez-Alonso, Sara, Rustad, James R., Goetz, Alexander F.H. (2002) Ab initio quantum mechanical modeling of infrared vibrational frequencies of the OH group in dioctahedral phyllosilicates. Part I: Methods, results and comparison to experimental data. American Mineralogist, 87 (8) 1215-1223 doi:10.2138/am-2002-8-921
Wang, Jianwei, Kalinichev, Andrey G., Amonette, James E., Kirkpatrick, R. James (2003) Interlayer structure and dynamics of Cl-bearing hydrotalcite: far infrared spectroscopy and molecular dynamics modeling. American Mineralogist, 88 (2) 398-409 doi:10.2138/am-2003-2-316
Kampf, Anthony R., Merlino, Stefano, Pasero, Marco (2003) Order-disorder approach to calcioaravaipaite, [PbCa2Al(F,OH)9]: The crystal structure of the triclinic MDO polytype. American Mineralogist, 88 (2) 430-435 doi:10.2138/am-2003-2-319
Rustad, James R., Dixon, David A., Rosso, Kevin M., Felmy, Andrew R. (1999) Trivalent Ion Hydrolysis Reactions:  A Linear Free-Energy Relationship Based on Density Functional Electronic Structure Calculations. Journal Of The American Chemical Society, 121 (13) 3234-3235 doi:10.1021/ja984217t
Rustad, James R., Rosso, Kevin M., Felmy, Andrew R. (2004) Molecular dynamics investigation of ferrous–ferric electron transfer in a hydrolyzing aqueous solution: Calculation of the pH dependence of the diabatic transfer barrier and the potential of mean force. The Journal of Chemical Physics, 120 (16). 7607-7615 doi:10.1063/1.1687318
 
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