DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
Theoretical Insights into Heterogeneous (Photo)electrochemical CO2 Reduction
Electrochemical and photoelectrochemical CO2 reduction technologies offer the promise of
zero-carbon-emission renewable fuels needed for heavy-duty transportation. However, the …
zero-carbon-emission renewable fuels needed for heavy-duty transportation. However, the …
O2 Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts
The activation of O2 on metal surfaces is a critical process for heterogeneous catalysis and
materials oxidation. Fundamental studies of well-defined metal surfaces using a variety of …
materials oxidation. Fundamental studies of well-defined metal surfaces using a variety of …
Hot Electrons Do the Impossible: Plasmon-Induced Dissociation of H2 on Au
Heterogeneous catalysis is of paramount importance in chemistry and energy applications.
Catalysts that couple light energy into chemical reactions in a directed, orbital-specific …
Catalysts that couple light energy into chemical reactions in a directed, orbital-specific …
Charting C–C coupling pathways in electrochemical CO2 reduction on Cu(111) using embedded correlated wavefunction theory
Q Zhao, JMP Martirez… - Proceedings of the …, 2022 - National Acad Sciences
The electrochemical CO2 reduction reaction (CO2RR) powered by excess zero-carbon-
emission electricity to produce especially multicarbon (C2+) products could contribute to a …
emission electricity to produce especially multicarbon (C2+) products could contribute to a …
Quantum embedding theories
Conspectus In complex systems, it is often the case that the region of interest forms only one
part of a much larger system. The idea of joining two different quantum simulations a high …
part of a much larger system. The idea of joining two different quantum simulations a high …
Revisiting Understanding of Electrochemical CO2 Reduction on Cu(111): Competing Proton-Coupled Electron Transfer Reaction Mechanisms Revealed by …
Copper (Cu) electrodes, as the most efficacious of CO2 reduction reaction (CO2RR)
electrocatalysts, serve as prototypes for determining and validating reaction mechanisms …
electrocatalysts, serve as prototypes for determining and validating reaction mechanisms …
Embedded correlated wavefunction schemes: Theory and applications
Conspectus Ab initio modeling of matter has become a pillar of chemical research: with ever-
increasing computational power, simulations can be used to accurately predict, for example …
increasing computational power, simulations can be used to accurately predict, for example …
Computational approaches to dissociative chemisorption on metals: towards chemical accuracy
GJ Kroes - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
We review the state-of-the-art in the theory of dissociative chemisorption (DC) of small gas
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …