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Data set for Molecularly engineered photocatalyst sheet for scalable solar formate production from carbon dioxide and water

Reisner, Erwin; Wang, Qian; Warnan, Julien; Rodriguez-Jimenez, Santiago; Leung, Jane; Kalathil, Shafeer; Domen, Kazunari
Establishing Faithful Simulation of Polar Surfaces in Contact with the Aqueous Phase

Sayer, Thomas

Crystal surfaces which generate polar repeat units are fundamentally unstable on electrostatic grounds. As such, they require a charge-compensation mechanism if they are to exist at all. In vacuo, this usually presents as ...
Quasicentroid Molecular Dynamics

Trenins, Georgijs (2020-10-24)

We develop a theory for approximating quantum time-correlation functions using the classical dynamics of coordinates subject to thermally averaged Feynman path fluctuations (“the mean field”). This theory approximates the ...
Electrochemical CO2 reduction on Cucurbit[n]uril modified Gold

Wagner, Andreas

The electrochemical conversion of carbon dioxide with renewable electricity offers an attractive route towards sustainable fuel and chemical feedstock production. However, the reaction suffers from slow reaction kinetics, ...