Sunday, 31 March, 11:50 AM
Advances in ab initio calculations of light-matter interaction in two-dimensional transition metal dichalcogenides Marco Bernardi
Sunday, 31 March, 4:20 PM
Ab initio charge carrier dynamics and its application to materials for energy Marco Bernardi
Monday, 1 April, 8:05
Discovery of new solar fuels photoanode materials with a combination of high-throughput theory and experiment Jeffrey B. Neaton
Monday, 1 April, 10:20 AM
Computational methods for the determination of electrocatalytic mechanisms Y. Huang, Y. Ping, R. Nielsen, W. Goddard
Monday, 1 April, 10:50 AM
Computational electrocatalysis: Methods, challenges, and applications to the CO2 reduction reaction Martin Paul Head-Gordon
Tuesday, 2 April, 1:40 PM
Multiscale modeling of time-dependent CO2 and N2 permeation through a glassy polymer at steady and non-steady state Marielle Soniat, Meron Tesfaye, Daniel Brooks, Nicholas D. Humphrey, Lien-Chun Weng, Boris Merinov, William Andrew Goddard, Adam Z. Weber, Frances A. Houle
Tuesday, 2 April, 3:00 PM
Observing hydrogen intercalation into palladium thin films using in situ grazing incidence x-ray diffraction and x-ray reflectivity Alan Taylor Landers, Jeremy T. Feaster, Kris Brown, John Christopher Lin, Maryam Farmand, Sean Fackler, Yusaku Nishimura, Jeffrey Beeman, Michal Bajdich, Drew Higgins, Junko Yano , Walter Drisdell, Ryan Davis, Christopher Hahn, Apurva Mehta, Thomas F. Jaramillo
Tuesday, 2 April, 4:45 PM
Selective reduction of CO2 to CO by a molecular rhenium catalysts and attachment to carbon electrode surfaces Clifford P Kubiak, Almagul Zhanaidarova
Wednesday, 3 April, 8:00 AM
Structural influences and non-covalent interactions in photocatalytic CO2 reduction by the M(bpy-R)(CO)3X (M = Mn or Re) class of complexes Clifford P. Kubiak
Wednesday, 3 April, 10:35 AM
Plasmonic Au/p-GaN photocathodes for artificial photosynthesis: Ultrafast hot-carrier dynamics and photoelectrochemical CO2 reduction Joseph DuChene, Giulia Tagliabue, Mohamed Abdellah, Adella Habib, David J Gosztola, Wen-Hui Cheng, Ravishankar Sundararaman, Jacinto Sa, Harry Atwater
Wednesday, 3 April, 11:35 AM
Analytical nuclear gradients for projection-based wavefunction-in-DFT embedding Sebastian James Rice Lee, Feizhi Ding, Thomas F Miller, Frederick R Manby
Wednesday, 3 April, 3:35 PM
Understanding nanoscale and interfacial charge transport in water splitting photoanodes Francesca Maria Toma