145 citations · 260 across the 3 of their papers we have counts for
3 papers
physics.chem-ph2010★ 145 cited
Cobalt-Porphyrin Catalyzed Electrochemical Reduction of Carbon Dioxide in Water II: Mechanism from First Principles
Kevin Leung, Ida M. B. Nielsen, Na Sai +2
We apply first principles computational techniques to analyze the two-electron, multi-step, electrochemical reduction of CO2 to CO in water using cobalt porphyrin as a catalyst. De…
cond-mat.stat-mech2007★ 14 cited
Ab initio molecular dynamics study of manganese porphine hydration and interaction with nitric oxide
Kevin Leung, Craig J. Medforth
The authors use ab initio molecular dynamics and the density functional theory+U (DFT+U) method to compute the hydration environment of the manganese ion in manganese (II) and mang…
cond-mat.mtrl-sci2006★ 101 cited
Density functional theory and DFT+U study of transition metal porphines adsorbed on Au(111) surfaces and effects of applied electric fields
Kevin Leung, Susan B. Rempe, Peter A. Schultz +4
We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculat…