84 citations · 158 across the 6 of their papers we have counts for
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Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods
Hongxia Hao, James Shee, Shiv Upadhyay +3
Neutral molecules with sufficiently large dipole moments can bind electrons in diffuse nonvalence orbitals with most of their charge density far from the nuclei, forming so-called…
Molecular Dynamics Simulations of Turbostratic Dry and Hydrated Montmorillonite with Intercalated Carbon Dioxide
Evgeniy M. Myshakin, Meysam Makaremi, Vyacheslav N. Romanov +2
Molecular dynamics simulations using classical force fields were carried out to study energetic and structural properties of rotationally disordered clay mineral-water-CO2 systems…
Multiphase Monte Carlo and Molecular Dynamics Simulations of Water and CO2 Intercalation in Montmorillonite and Beidellite
Meysam Makaremi, Kenneth Jordan, George Guthrie +1
Multiphase Gibbs ensemble Monte Carlo simulations were carried out to compute the free energy of swelling for Na-montmorillonite and Na-beidellite interacting with CO2 and H2O at p…