Henkelman, Graeme

A fast and robust algorithm for Bader decomposition of charge density

Henkelman, G., Arnaldsson, A., & Jónsson, H. (2006) · Computational Materials Science

Advanced Chemical Physics StudiesAdvanced Physical and Chemical Molecular Interactions

Cited by 10,723

Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors

Zhao, Z.-J., Liu, S., Zha, S., Cheng, D., Studt, F., Henkelman, G., & Gong, J. (2019) · Nature Reviews Materials

Catalytic Processes in Materials ScienceElectrocatalysts for Energy Conversion

Cited by 657

Iridium single atoms incorporated in Co3O4 efficiently catalyze the oxygen evolution in acidic conditions

Zhu, Y., Wang, J., Koketsu, T., Kroschel, M., Chen, J.-M., Hsu, S.-Y., Henkelman, G., Hu, Z., Strasser, P., & Ma, J. (2022) · Nature Communications

Electrocatalysts for Energy ConversionCatalytic Processes in Materials Science

Cited by 420

Calculations of Li-Ion Diffusion in Olivine Phosphates

Dathar, G. K. P., Sheppard, D., Stevenson, K. J., & Henkelman, G. (2011) · Chemistry of Materials

Advancements in Battery MaterialsBattery Modeling and Management

Cited by 307

Catalytic activity atlas of ternary Co–Fe–V metal oxides for the oxygen evolution reaction

Chen, J., Li, H., Pei, Z., Huang, Q., Yuan, Z., Wang, C., Liao, X., Henkelman, G., Chen, Y., & Wei, L. (2020) · Journal of Materials Chemistry A

Electrocatalysts for Energy ConversionCO2 Reduction Techniques and Catalysts

Cited by 63