Toward <i>ab Initio</i> Ground States of Gold Clusters via Neural Network Modeling by Aidan Thorn (8107004)

“…An efficient simultaneous optimization of clusters in the full size range was achieved with our recently introduced multitribe evolutionary algorithm. Density functional theory (DFT) evaluations of candidate configurations identified with the three classical models revealed that the NN structures were lower in energy by at least 10 meV/atom for 30 of the 51 sizes. …”

Toward <i>ab Initio</i> Ground States of Gold Clusters via Neural Network Modeling by Aidan Thorn (8107004)

“…An efficient simultaneous optimization of clusters in the full size range was achieved with our recently introduced multitribe evolutionary algorithm. Density functional theory (DFT) evaluations of candidate configurations identified with the three classical models revealed that the NN structures were lower in energy by at least 10 meV/atom for 30 of the 51 sizes. …”

Toward <i>ab Initio</i> Ground States of Gold Clusters via Neural Network Modeling by Aidan Thorn (8107004)

“…An efficient simultaneous optimization of clusters in the full size range was achieved with our recently introduced multitribe evolutionary algorithm. Density functional theory (DFT) evaluations of candidate configurations identified with the three classical models revealed that the NN structures were lower in energy by at least 10 meV/atom for 30 of the 51 sizes. …”

Toward <i>ab Initio</i> Ground States of Gold Clusters via Neural Network Modeling by Aidan Thorn (8107004)

“…An efficient simultaneous optimization of clusters in the full size range was achieved with our recently introduced multitribe evolutionary algorithm. Density functional theory (DFT) evaluations of candidate configurations identified with the three classical models revealed that the NN structures were lower in energy by at least 10 meV/atom for 30 of the 51 sizes. …”

Toward <i>ab Initio</i> Ground States of Gold Clusters via Neural Network Modeling by Aidan Thorn (8107004)

“…An efficient simultaneous optimization of clusters in the full size range was achieved with our recently introduced multitribe evolutionary algorithm. Density functional theory (DFT) evaluations of candidate configurations identified with the three classical models revealed that the NN structures were lower in energy by at least 10 meV/atom for 30 of the 51 sizes. …”

Revisits the Selectivity toward C₂₊ Products for CO₂ Electroreduction over Subnano-Copper Clusters Based on Structural Descriptors by Xuning Wang (3603323)

“…To shed light on the feasibility and potential of Cu subnanoclusters as catalysts for CO₂ER toward C₂₊ products, we employ global optimization by Revised Particle Swarm Optimization algorithm, density functional theory calculations, and microkinetic modeling on a range of Cu subnanoclusters with varying sizes to investigate CO₂ER reactivity. …”