Publications by authors named "James R Rustad"

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Structural convergence properties of amorphous InGaZnO from simulated liquid-quench methods.
Jacob C Buchanan, Dylan B Fast, Benjamin E Hanken, Thomas J L Mustard, Geneva Laurita, James R Rustad

Dalton Trans· November 2017

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The energetics of isomerisation in Keggin-series aluminate cations.
C André Ohlin, James R Rustad, William H Casey

Dalton Trans· October 2014

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Peak nothing: recent trends in mineral resource production.
James R Rustad

Environ Sci Technol· February 2012

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Metastable structures and isotope exchange reactions in polyoxometalate ions provide a molecular view of oxide dissolution.
James R Rustad, William H Casey

Nat Mater· January 2012

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17O NMR and computational study of a tetrasiliconiobate ion, [H(2+x)Si4Nb16O56](14-x)-.
Rene L Johnson, Eric M Villa, C A Ohlin, James R Rustad, William H Casey

Chemistry· August 2011

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Influence of explicit hydration waters in calculating the hydrolysis constants for geochemically relevant metals.
Matthew C F Wander, James R Rustad, William H Casey

J Phys Chem A· February 2010

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Dissolution of insulating oxide materials at the molecular scale.
C André Ohlin, Eric M Villa, James R Rustad, William H Casey

Nat Mater· January 2010

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Isotope-exchange dynamics in isostructural decametalates with profound differences in reactivity.
Eric M Villa, C André Ohlin, James R Rustad, William H Casey

J Am Chem Soc· November 2009

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Prediction of iron-isotope fractionation between hematite (alpha-Fe2O3) and ferric and ferrous iron in aqueous solution from density functional theory.
James R Rustad, David A Dixon

J Phys Chem A· November 2009

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Minerals as molecules--use of aqueous oxide and hydroxide clusters to understand geochemical reactions.
William H Casey, James R Rustad, Leone Spiccia

Chemistry· June 2009

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Theoretical determination of the NMR spectrum of liquid ethanol.
Piotr Zarzycki, James R Rustad

J Phys Chem A· January 2009

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Mechanism of the hydration of carbon dioxide: direct participation of H2O versus microsolvation.
Minh Tho Nguyen, Myrna H Matus, Virgil E Jackson, Thi Ngan Vu, James R Rustad

J Phys Chem A· October 2008

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Calculation of site-specific carbon-isotope fractionation in pedogenic oxide minerals.
James R Rustad, Piotr Zarzycki

Proc Natl Acad Sci U S A· July 2008

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Calculating geochemical reaction pathways--exploration of the inner-sphere water exchange mechanism in Al(H2O)6(3+)(aq) + nH2O with ab Initio calculations and molecular dynamics.
R James Evans, James R Rustad, William H Casey

J Phys Chem A· May 2008

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Quantum-chemical calculations of carbon-isotope fractionation in CO2(g), aqueous carbonate species, and carbonate minerals.
James R Rustad, Sierra L Nelmes, Virgil E Jackson, David A Dixon

J Phys Chem A· January 2008

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Rates of oxygen-isotope exchange between sites in the [HxTa6O19](8-x)-(aq) Lindqvist ion and aqueous solutions: comparisons to [HxNb6O19](8-x)-(aq).
Edina Balogh, Travis M Anderson, James R Rustad, May Nyman, William H Casey

Inorg Chem· August 2007

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Magnesium isotopic equilibrium in chlorophylls.
Jay R Black, Qing-Zhu Yin, James R Rustad, William H Casey

J Am Chem Soc· July 2007

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Interaction between water molecules and zinc sulfide nanoparticles studied by temperature-programmed desorption and molecular dynamics simulations.
Hengzhong Zhang, James R Rustad, Jillian F Banfield

J Phys Chem A· June 2007

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Calculation of water-exchange rates on aqueous polynuclear clusters and at oxide-water interfaces.
Jianwei Wang, James R Rustad, William H Casey

Inorg Chem· April 2007

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Structure and dynamics of the hydration shells of the Al3+ ion.
Eric J Bylaska, Marat Valiev, James R Rustad, John H Weare

J Chem Phys· March 2007

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Ab initio calculation of isotopic fractionation in B(OH)3(aq) and BOH4-(aq).
James R Rustad, Eric J Bylaska

J Am Chem Soc· February 2007

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Molecular dynamics calculation of the activation volume for water exchange on Li+.
James R Rustad, Andrew G Stack

J Am Chem Soc· November 2006

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A molecular dynamics investigation of hydrolytic polymerization in a metal-hydroxide gel.
James R Rustad, William H Casey

J Phys Chem B· April 2006

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Modeling water exchange on an aluminum polyoxocation.
Andrew G Stack, James R Rustad, William H Casey

J Phys Chem B· December 2005

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Role of water in electron-initiated processes and radical chemistry: issues and scientific advances.
Bruce C Garrett, David A Dixon, Donald M Camaioni, Daniel M Chipman, Mark A Johnson, James R Rustad

Chem Rev· January 2005

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