J. Rustad

发表

Computational Approaches to Nanomineralogy

D. Yuen, J. Rustad, W. Dzwinel, 2001 .

Ewald methods for polarizable surfaces with application to hydroxylation and hydrogen bonding on the (012) and (001) surfaces of α-Fe2O3

J. W. Halley, E. Wasserman, J. Rustad, 1997, cond-mat/9704070.

Quantitative structure-stability relationship for potassium ion complexation by crown ethers. A molecular mechanics and ab initio study

C. J. Hostetler, J. Rustad, B. Hay, 1993 .

Intrinsic acidity of aluminum, chromium (III) and iron (III) μ3-hydroxo functional groups from ab initio electronic structure calculations

D. Dixon, J. Rustad, A. Felmy, 2000 .

Modeling water exchange on an aluminum polyoxocation.

W. Casey, J. Rustad, A. Stack, 2005, The journal of physical chemistry. B.

Ab Initio Calculation of Homogeneous Outer Sphere Electron Transfer Rates: Application to M(OH2)63+/2+Redox Couples

K. Rosso, J. Rustad, 2000 .

Interaction of water with the (1×1) and (2×1) surfaces of α-Fe2O3(012)

J. Rustad, M. A. Henderson, S. Joyce, 1998 .

Ab initio calculation of isotopic fractionation in B(OH)3(aq) and BOH4-(aq).

E. Bylaska, J. Rustad, 2007, Journal of the American Chemical Society.

Isotopic fractionation of Mg2+(aq), Ca2+(aq), and Fe2+(aq) with carbonate minerals

E. Bylaska, W. Casey, D. Dixon, 2010 .

The Magnetite (001) Surface: Insights from Molecular Dynamics Calculations

E. Wasserman, J. Rustad, A. Felmy, 2000 .

The sensitivity of physical and spectral properties of silica glass to variations of interatomic potentials under high pressure

D. Yuen, J. Rustad, F. Spera, 1991 .

Gas-Phase Acidities of Tetrahedral Oxyacids from ab Initio Electronic Structure Theory

D. Dixon, J. Rustad, J. Kubicki, 2000 .

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.

K. Rosso, J. Rustad, A. Felmy, 2004, The Journal of chemical physics.

Molecular dynamics study of proton binding to silica surfaces

E. Wasserman, J. Rustad, C. Wilke, 1998 .

Molecular statics calculations for iron oxide and oxyhydroxide minerals: Toward a flexible model of the reactive mineral-water interface

J. Rustad, B. Hay, A. Felmy, 1996 .

Molecular dynamics simulation of iron(III) and its hydrolysis products in aqueous solution

J. W. Halley, J. Rustad, B. Hay, 1995 .

Computational Studies in Molecular Geochemistry and Biogeochemistry

T. Straatsma, J. W. Halley, G. Voth, 2006 .

The influence of edge sites on the development of surface charge on goethite nanoparticles: A molecular dynamics investigation

J. Rustad, A. Felmy, 2005 .

Oxygen-exchange pathways in aluminum polyoxocations

W. Casey, J. Rustad, J. Loring, 2004 .

The Effect of Tetrahedral versus Octahedral Network-Blocking Atom Substitutions on Lithium Ion Conduction in LLZO Garnet

J. Rustad, 2016, 1605.08598.

Density functional calculation of the heats of formation of rare-earth orthophosphates

J. Rustad, 2011, 1107.4261.

Ewald methods for polarizable surfaces with application to hydroxylation and hydrogen bonding on the (012) and (001) surfaces of α-Fe2O3

J. W. Halley, E. Wasserman, J. Rustad, 1997, cond-mat/9704070.

Investigating the behaviour of Mg isotopes during the formation of clay minerals

W. Casey, J. Rustad, Q. Yin, 2014 .

An Aqueous Thermodynamic Model for the Pb2+ -Na+ -K+ -Ca2+ -Mg2+ -H+ -Cl- SO42- H2O System to High Concentration: Application to WIPP Brines

Nancy S. Foster, J. Rustad, A. Felmy, 2000 .

Molecular statics calculations of proton binding to goethite surfaces: A new approach to estimation of stability constants for multisite surface complexation models

J. Rustad, B. Hay, A. Felmy, 1996 .

Iron isotope fractionation in the Earth’s lower mantle

J. Rustad, Q. Yin, 2009 .

Levers for Thermoelectric Properties in Titania-Based Ceramics

J. Rustad, I. Dutta, M. Backhaus-Ricoult, 2012, Journal of Electronic Materials.

Calcium-isotope fractionation between solution and solids with six, seven or eight oxygens bound to Ca(II)

W. Casey, J. Rustad, Q. Yin, 2013 .

Measures of Basicity in Silicate Minerals Revealed by Alkali Exchange Energetics

J. Rustad, 2016, 1606.01051.

Interaction potential of Al3+ in water from first principles calculations

S. Xantheas, E. Wasserman, J. Rustad, 1997 .

Density functional calculation of the infrared spectrum of surface hydroxyl groups on goethite (α-FeOOH)

J. Rustad, J. Boily, 2010 .

Why the addition of neutral oxygen donor groups promotes selectivity for larger metal ions

J. Rustad, B. Hay, 1996 .

Trivalent ion hydrolysis reactions. II: Analysis of electron density distributions in metal-oxygen bonds

K. Rosso, J. Rustad, G. V. Gibbs, 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

A. Goetz, S. Martínez-Alonso, J. Rustad, 2002 .

Computational Isotope Geochemistry

J. Rustad, 2016 .

Lithium isotope fractionation during uptake by gibbsite

W. Casey, J. Rustad, Q. Yin, 2015 .

Conformational analysis of crown ethers—part 2. 15-crown-5

J. Rustad, B. Hay, M. Paulsen, 1997 .

Structural Criteria for the Rational Design of Selective Ligands. 2. Effect of Alkyl Substitution on Metal Ion Complex Stability with Ligands Bearing Ethylene-Bridged Ether Donors.

J. Rustad, B. Hay, Delong Zhang, 1996, Inorganic chemistry.

Structural Criteria for the Rational Design of Selective Ligands:Extension of the MM3 Force Field to Aliphatic Ether Complexes of the Alkali and Alkaline Earth Cations

J. Rustad, B. Hay, 1994 .

Coordination variability and the structural components of silica glass under high pressures

D. Yuen, J. Rustad, F. Spera, 1992 .

MOLECULAR STATICS CALCULATIONS OF PROTON BINDING TO GOETHITE SURFACES : THERMODYNAMIC MODELING OF THE SURFACE CHARGING AND PROTONATION OF GOETHITE IN AQUEOUS SOLUTION

J. Rustad, A. Felmy, 1998 .

17O NMR and computational study of a tetrasiliconiobate ion, [H(2+x)Si4Nb16O56](14-x)-.

W. Casey, J. Rustad, C. Ohlin, 2011, Chemistry.

Calculation of boron-isotope fractionation between B(OH)3(aq) and B(OH)4-(aq)

E. Bylaska, D. Dixon, J. Rustad, 2010 .

Prediction of iron-isotope fractionation between hematite (alpha-Fe2O3) and ferric and ferrous iron in aqueous solution from density functional theory.

D. Dixon, J. Rustad, 2009, The journal of physical chemistry. A.

Quantum-chemical calculations of carbon-isotope fractionation in CO2(g), aqueous carbonate species, and carbonate minerals.

D. Dixon, J. Rustad, Virgil E. Jackson, 2008, The journal of physical chemistry. A.

Role of water in electron-initiated processes and radical chemistry: issues and scientific advances.

Timothy S Zwier, Michel Dupuis, B. D. Kay, 2005, Chemical reviews.

Semiconducting large bandgap oxides as potential thermoelectric materials for high-temperature power generation?

J. Brown, C. Smith, J. Rustad, 2014 .

Conformational analysis of crown ethers. Part 1. 12-Crown-4

J. Rustad, B. Hay, D. Wester, 1995 .

The Cs/K exchange in muscovite interlayers: An Ab Initio treatment

E. Bylaska, K. Rosso, J. Rustad, 2001 .

Reaction Dynamics, Molecular Clusters, and Aqueous Geochemistry

W. Casey, J. Rustad, 2007 .

Density functional calculations of the enthalpies of formation of rare-earth orthophosphates

James R. Rustad, J. Rustad, 2012 .

Calculation of site-specific carbon-isotope fractionation in pedogenic oxide minerals

J. Rustad, P. Zarzycki, 2008, Proceedings of the National Academy of Sciences.

Structures and energies of AlOOH and FeOOH polymorphs from plane wave pseudopotential calculations

K. Rosso, J. Rustad, 2001 .

Ab initio calculation of the deprotonation constants of an atomistically defined nanometer-sized, aluminium hydroxide oligomer

W. Casey, J. Rustad, K. Shuford, 2013 .

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. Evans, W. Casey, J. Rustad, 2008, The journal of physical chemistry. A.

Minerals as molecules--use of aqueous oxide and hydroxide clusters to understand geochemical reactions.

W. Casey, L. Spiccia, J. Rustad, 2009, Chemistry.

The growth morphology of the {100} surface of KDP (archerite) on the molecular scale

W. Casey, J. Rustad, A. Stack, 2004 .

The hydrolysis and carbonate complexation of strontium and calcium in aqueous solution. Use of molecular modeling calculations in the development of aqueous thermodynamic models

David A. Dixon, James R. Rustad, Andrew R. Felmy, 1998 .

The energetics of isomerisation in Keggin-series aluminate cations.

W. Casey, J. Rustad, C. André Ohlin, 2014, Dalton transactions.

Semiconducting large bandgap oxides as potential thermoelectric materials for high-temperature power generation?

J. Rustad, M. Backhaus-Ricoult, J. Brown, 2014, Applied Physics A.

Structure and Dynamics of Water on Aqueous Barium Ion and the {001} Barite Surface

J. Rustad, A. Stack, 2007 .

Ab initio calculation of the carbon isotope signatures of amino acids

J. Rustad, 2009 .

Structure and dynamics of the hydration shells of the Al3+ ion.

E. Bylaska, M. Valiev, J. Rustad, 2007, The Journal of chemical physics.

A molecular dynamics study of solvated orthosilicic acid and orthosilicate anion using parameterized potentials

J. Rustad, B. Hay, 1995 .

Magnesium isotopic equilibrium in chlorophylls.

W. Casey, J. Rustad, J. Black, 2007, Journal of the American Chemical Society.

Dissolution of insulating oxide materials at the molecular scale.

W. Casey, J. Rustad, C. Ohlin, 2010, Nature materials.

An Aqueous Thermodynamic Model for Polymerized Silica Species to High Ionic Strength

James R. Rustad, Andrew R. Felmy, J. Rustad, 2001 .

Theoretical isotopic fractionation between structural boron in carbonates and aqueous boric acid and borate ion

J. Rustad, C. Gervais, E. Balan, 2018 .

Pressure-induced structural and electronic transitions in FeOOH from first principles

R. Pentcheva, J. Rustad, W. Schmahl, 2009 .

Elementary Reactions in Polynuclear Ions and Aqueous–Mineral Interfaces: A New Geology

J. Rustad, 2010 .

Molecular modeling of the surface charging of hematite. II. Optimal proton distribution and simulation of surface charge versus pH relationships

E. Wasserman, J. Rustad, A. Felmy, 1999 .

Molecular modeling of the surface charging of hematite. I. The calculation of proton affinities and acidities on a surface

E. Wasserman, J. Rustad, A. Felmy, 1999 .

A polarizable, dissociating molecular dynamics model for liquid water

James R. Rustad, J. W. Halley, J. Rustad, 1993 .

Nonequilibrium molecular dynamics of liquid sulfur in Couette flow

D. Yuen, J. Rustad, F. Spera, 1989 .

Ab initio investigation of the structures of NaOH hydrates and their Na+ and OH– coordination polyhedra

E. Bylaska, K. Rosso, J. Rustad, 2003 .

The Aqueous Complexation of Eu(III) with Organic Chelates at High Base Concentration: Molecular and Thermodynamic Modeling Results

David A. Dixon, Alan G. Joly, James R. Rustad, 2001 .

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

A. Goetz, S. Martínez-Alonso, J. Rustad, 2002 .

Mechanism of the hydration of carbon dioxide: direct participation of H2O versus microsolvation.

David A Dixon, Minh Tho Nguyen, James R Rustad, 2008, The journal of physical chemistry. A.

Interaction of rhyolite melts with monazite, xenotime, and zircon surfaces

J. Rustad, 2015, Contributions to Mineralogy and Petrology.

Computational Studies of Mineral-Water Interfaces

D. Dixon, J. Rustad, 2003 .

An extended molecular mechanics (MM3(96)) force field for benzocrown ethers, calixarenes, and spherands

E. Wasserman, J. Rustad, B. Hay, 1997 .

A Simple Model for the Effect of Hydration on the Distribution of Ferrous Iron at Reduced Hematite (012) Surfaces

J. Rustad, Jianwei Wang, 2006 .

A molecular dynamics investigation of the titration of a trivalent aqueous ion

W. Casey, J. Rustad, 2006 .

Molecular simulation of the magnetite-water interface

Eric J. Bylaska, James R. Rustad, Andrew R. Felmy, 2003 .

Molecular Models of Surface Relaxation, Hydroxylation, and Surface Charging at Oxide-Water Interfaces

J. Rustad, 2001 .

Peak nothing: recent trends in mineral resource production.

James R Rustad, J. Rustad, 2011, Environmental science & technology.

Cooperation between bound waters and hydroxyls in controlling isotope-exchange rates

J. Fettinger, W. Casey, J. Rustad, 2012 .

A molecular dynamics investigation of surface reconstruction on magnetite (001)

E. Wasserman, J. Rustad, A. Felmy, 1999 .

Compositional effects on the transport and thermodynamic properties of MgOSiO2 mixtures using molecular dynamics

D. Yuen, E. Wasserman, J. Rustad, 1993 .

Molecular dynamics study of the transport properties of perovskite melts under high temperature and pressure conditions

D. Yuen, E. Wasserman, J. Rustad, 1993 .

The statistical geometry of amorphous silica at lower mantle pressures: Implications for melting slopes of silicates and anharmonicity

D. Yuen, J. Rustad, F. Spera, 1991 .

Molecular Dynamics Simulation of the Titration of Polyoxocations in Aqueous Solution

J. Rustad, 2005 .

Exothermic and endothermic chemical reactions involving very many particles modeled with molecular dynamics

H. Lüthi, D. Yuen, J. Rustad, 2000 .

Pathways for oxygen-isotope exchange in two model oxide clusters

W. Casey, J. Rustad, 2016 .

Large Molecules as Models for Small Particles in Aqueous Geochemistry Research

W. Casey, G. Furrer, J. Rustad, 2005 .

Metastable structures and isotope exchange reactions in polyoxometalate ions provide a molecular view of oxide dissolution.

W. Casey, J. Rustad, 2012, Nature materials.

Trivalent Ion Hydrolysis Reactions: A Linear Free-Energy Relationship Based on Density Functional Electronic Structure Calculations

D. Dixon, K. Rosso, J. Rustad, 1999 .

Isotope-exchange dynamics in isostructural decametalates with profound differences in reactivity.

W. Casey, J. Rustad, C. Ohlin, 2009, Journal of the American Chemical Society.

Rates of oxygen-isotope exchange between sites in the [HxTa6O19](8-x)-(aq) Lindqvist ion and aqueous solutions: comparisons to [HxNb6O19](8-x)-(aq).

W. Casey, J. Rustad, M. Nyman, 2007, Inorganic chemistry.

Distribution of reduced iron at ferric oxide surfaces

J. Rustad, Jianwei Wang, 2006 .

Structural convergence properties of amorphous InGaZnO4 from simulated liquid-quench methods.

Dylan B. Fast, J. Rustad, M. Dolgos, 2017, Dalton transactions.

Metastable structures and isotope exchange reactions in polyoxometalate ions provide a molecular view of oxide dissolution.

W. Casey, J. Rustad, 2012, Nature materials.

Energy Balances in the Thermal Expansion of ULE Glass

J. Rustad, 2016, 1605.08234.

Lattice Dynamics Calculation of the Thermal Expansion of Pure and Ti-Bearing Fused Silica in the Quasi-Harmonic Approximation

J. Rustad, 2014, 1404.0264.

17O NMR and computational study of a tetrasiliconiobate ion, [H(2+x)Si4Nb16O56](14-x)-.

W. Casey, J. Rustad, C. Ohlin, 2011, Chemistry.

Calculation of water-exchange rates on aqueous polynuclear clusters and at oxide-water interfaces.

W. Casey, J. Rustad, Jianwei Wang, 2007, Inorganic chemistry.

Molecular dynamics calculation of the activation volume for water exchange on Li+.

J. Rustad, A. Stack, 2006, Journal of the American Chemical Society.