98 citations · 127 across the 6 of their papers we have counts for
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Accurate Solvation Properties in supercritical CO with Molecular Density Functional Theory
Mohamed Houssein Mohamed, Odette Tannous, Camille Muller +4
Supercritical CO is a highly efficient solvent for the development of more environmentally benign chemical processes. It is crucial to predict its solvation properties -- the s…
Molecular integral equations theory in the near critical region of CO2
Mohamed Houssein Mohamed, Luc Belloni, Daniel Borgis +2
Environmental concerns are driving the search for greener yet efficient solvents. Supercritical CO2 (scCO2) is a promising candidate due to its non-toxicity and the potential for r…
NMR relaxation rates of quadrupolar aqueous ions from classical molecular dynamics using force-field specific Sternheimer factors
Iurii Chubak, Laura Scalfi, Antoine Carof +1
The nuclear magnetic resonance (NMR) relaxation of quadrupolar nuclei is governed by the electric field gradient (EFG) fluctuations at their position. In classical molecular dynami…