James R. Rustad

Overview

Best Publications

• 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

  743
  Citations

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

  James R. Rustad;William H. Casey;Qing-Zhu Yin;Eric J. Bylaska

  233
  Citations

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

  Joshua Wimpenny;Christopher A. Colla;Qing-Zhu Yin;James R. Rustad

  227
  Citations

• A polarizable, dissociating molecular dynamics model for liquid water

  J. W. Halley;James R. Rustad;A. Rahman

  202
  Citations

• 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

  Benjamin P. Hay;Jim R. Rustad

  157
  Citations

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

  Michael A. Henderson;Stephen A. Joyce;James R. Rustad

  152
  Citations

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

  James R. Rustad;Andrew R. Felmy;Benjamin P. Hay

  142
  Citations

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

  Minh Tho Nguyen;Myrna H. Matus;Virgil E. Jackson;Vu Thi Ngan

  131
  Citations

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

  E. Wasserman;J.R. Rustad;A.R. Felmy;B.P. Hay

  131
  Citations

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

  Benjamin P. Hay;Jim R. Rustad;Charles J. Hostetler

  123
  Citations

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

  Andrew R. Felmy;Herman M. Cho;James R. Rustad;Marvin J. Mason

  122
  Citations

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

  E. Wasserman;J. R. Rustad;A. R. Felmy;B. P. Hay

  122
  Citations

• Dissolution of insulating oxide materials at the molecular scale

  C. André Ohlin;Eric M. Villa;James R. Rustad;William H. Casey

  117
  Citations

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

  James R. Rustad;Andrew R. Felmy;Benjamin P. Hay

  114
  Citations

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

  James R. Rustad;Andrew R. Felmy

  113
  Citations

• Minerals as Molecules—Use of Aqueous Oxide and Hydroxide Clusters to Understand Geochemical Reactions

  William H. Casey;James R. Rustad;Leone Spiccia

  113
  Citations

• 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

  110
  Citations

• Interaction potential of Al3+ in water from first principles calculations

  Evgeny Wasserman;James R. Rustad;Sotiris S. Xantheas

  108
  Citations

• Reaction Dynamics, Molecular Clusters, and Aqueous Geochemistry

  William H. Casey;James R. Rustad

  99
  Citations

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

  Kevin M. Rosso;James R. Rustad

  97
  Citations