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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

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Reference TypeJournal (article/letter/editorial)
TitleTrivalent Ion Hydrolysis Reactions:  A Linear Free-Energy Relationship Based on Density Functional Electronic Structure Calculations
JournalJournal Of The American Chemical Society
AuthorsRustad, James R.Author
Dixon, David A.Author
Rosso, Kevin M.Author
Felmy, Andrew R.Author
Year1999 (April)Volume121
Issue13
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/ja984217tSearch in ResearchGate
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Mindat Ref. ID1543280Long-form Identifiermindat:1:5:1543280:9
GUID0
Full ReferenceRustad, 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
Plain TextRustad, 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
In(1999, April) Journal Of The American Chemical Society Vol. 121 (13) American Chemical Society (ACS)

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Rosso, Kevin M., Rustad, James R., Gibbs, G. V. (2002) Trivalent Ion Hydrolysis Reactions II:  Analysis of Electron Density Distributions in Metal−Oxygen Bonds. The Journal of Physical Chemistry A, 106 (35). 8133-8138 doi:10.1021/jp020075k
Rustad, James R., Dixon, David A., Kubicki, James D., Felmy, Andrew R. (2000) Gas-Phase Acidities of Tetrahedral Oxyacids from ab Initio Electronic Structure Theory. The Journal of Physical Chemistry A, 104 (17). 4051-4057 doi:10.1021/jp993421f
Rustad, James R, Dixon, David A, Felmy, Andrew R (2000) Intrinsic acidity of aluminum, chromium (III) and iron (III) μ3-hydroxo functional groups from ab initio electronic structure calculations. Geochimica et Cosmochimica Acta, 64 (10) 1675-1680 doi:10.1016/s0016-7037(99)00384-1
Felmy, Andrew R., Dixon, David A., Rustad, James R., Mason, Marvin J., Onishi, Lisa M. (1998) The hydrolysis and carbonate complexation of strontium and calcium in aqueous solution. Use of molecular modeling calculations in the development of aqueous thermodynamic models. The Journal of Chemical Thermodynamics, 30 (9) 1103-1120 doi:10.1006/jcht.1998.0376
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
Bylaska, Eric J., Glaesemann, Kurt R., Felmy, Andrew R., Vasiliu, Monica, Dixon, David A., Tratnyek, Paul G. (2010) Free Energies for Degradation Reactions of 1,2,3-Trichloropropane from ab Initio Electronic Structure Theory. The Journal of Physical Chemistry A, 114 (46). 12269-12282 doi:10.1021/jp105726u
Bylaska, Eric J., Dixon, David A., Felmy, Andrew R. (2000) The Free Energies of Reactions of Chlorinated Methanes with Aqueous Monovalent Anions:  Application of Ab Initio Electronic Structure Theory. The Journal of Physical Chemistry A, 104 (3). 610-617 doi:10.1021/jp9923163
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
Qafoku, Odeta, Dixon, David A., Rosso, Kevin M., Schaef, Herbert T., Bowden, Mark E., Arey, Bruce W., Felmy, Andrew R. (2015) Dynamics of Magnesite Formation at Low Temperature and High pCO2 in Aqueous Solution. Environmental Science & Technology, 49 (17). 10736-10744 doi:10.1021/acs.est.5b02588
Felmy, Andrew R., Cho, Herman, Rustad, James R., Mason, Marvin J. (2001) Journal of Solution Chemistry, 30 (6) 509-525 doi:10.1023/a:1010382701742
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
 
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