285 citations
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Showing 2014 · physics.chem-phShow all
3 papers · 2 filters
physics.chem-ph2014★ 142 cited
Role of Pyridine as a Biomimetic Organo-Hydride for Homogeneous Reduction of CO2 to Methanol
Chern-Hooi Lim, Aaron M. Holder, James T. Hynes +1
We use quantum chemical calculations to elucidate a viable homogeneous mechanism for pyridine-catalyzed reduction of CO2 to methanol. In the first component of the catalytic cycle,…
physics.chem-ph2014★ 17 cited
Hydration of Clays at the Molecular Scale: The Promising Perspective of Classical Density Functional Theory
Guillaume Jeanmairet, Virginie Marry, Maximilien Levesque +2
We report here how the hydration of complex surfaces can be efficiently studied thanks to recent advances in classical molecular density functional theory. This is illustrated on t…
physics.chem-ph2014★ 17 cited
Introduction to Classical Density Functional Theory by a Computational Experiment
Guillaume Jeanmairet, Nicolas Levy, Maximilien Levesque +1
We propose an in-silico experiment to introduce classical density functional theory (cDFT). Den- sity functional theories, whether quantum or classical, rely on abstract concepts t…