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Data for Inserting Three-Coordinate Nickel into [4Fe-4S] Clusters
Experimental and computational data supporting the publication "Inserting Three-Coordinate Nickel into [4Fe-4S] Clusters", published October 2024 in ACS Central Science:... -
Data for Three-Coordinate Nickel and Metal-Metal Interactions in a Heterometa...
Experimental and computational data supporting the publication "Three-Coordinate Nickel and Metal-Metal Interactions in a Heterometallic Iron-Sulfur Cluster", published February... -
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Influence of carbon on the dynamic changes in Co oxidation state of Ba<sub>0....
Carbon is often used as a conductive additive in catalyst layers to increase conductivity and catalytic activity. However, the effect of carbon addition to perovskites on the... -
First principles correction scheme for linear-response time-dependent density...
Linear-response time-dependent density functional theory (LR-TDDFT) for core level spectroscopy using standard local functionals suffers from self-interaction error and a lack... -
Efficient and low-scaling linear-response time-dependent density functional t...
A new implementation of linear-response time-dependent density functional theory (LR-TDDFT) for core level near-edge absorption spectroscopy is discussed. The method is based on... -
First principles correction scheme for linear-response time-dependent density...
Linear-response time-dependent density functional theory (LR-TDDFT) for core level spectroscopy using standard local functionals suffers from self-interaction error and a lack...
