Stuart Bogatko

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

James R. Rustad, William H. Casey, Qing‐Zhu Yin et al. · Geochimica et Cosmochimica Acta · 2010 · 208 citations · Full text

Chemical Engineering, Engineering, Trace Element Geochemistry +6

Structure and dynamics of the hydration shells of the Zn2+ ion from <i>ab initio</i> molecular dynamics and combined <i>ab initio</i> and classical molecular dynamics simulations

Émilie Cauët, Stuart Bogatko, John H. Weare et al. · The Journal of Chemical Physics · 2010 · 115 citations · Full text

The Aqueous Ca²⁺ System, in Comparison with Zn²⁺, Fe^{3 +}, and Al^{3 +}: An Ab Initio Molecular Dynamics Study

Stuart Bogatko, Émilie Cauët, Eric J. Bylaska et al. · Chemistry - A European Journal · 2013 · 49 citations

X-ray Crystallography, Engineering, Computational Chemistry +18

Near-Quantitative Agreement of Model-Free DFT-MD Predictions with XAFS Observations of the Hydration Structure of Highly Charged Transition-Metal Ions

John L. Fulton, Eric J. Bylaska, Stuart Bogatko et al. · The Journal of Physical Chemistry Letters · 2012 · 49 citations

X-ray Crystallography, Engineering, Complex Systems +16

First Principles Simulation of the Bonding, Vibrational, and Electronic Properties of the Hydration Shells of the High-Spin Fe³⁺ Ion in Aqueous Solutions

Stuart Bogatko, Eric J. Bylaska, John H. Weare · The Journal of Physical Chemistry A · 2010 · 38 citations

Magnetic Properties, Engineering, First Hydration Shell +20