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Publications by Graeme Henkelman

Publisher Correction: Theory-Guided Design of Catalytic Materials Using Scaling Relationships and Reactivity Descriptors

Nature Reviews Materials

Materials Chemistry

Magnetic Materials

English

A Highly Efficient Double-Hierarchical Sulfur Host for Advanced Lithium-Sulfur Batteries

Chemical Science

English

Molecular Dynamics Saddle Search Adaptive Kinetic Monte Carlo

Journal of Chemical Physics

Theoretical Chemistry

English

Hybrid Density Functional Theory Band Structure Engineering in Hematite

Journal of Chemical Physics

Theoretical Chemistry

English

Pyrene: Hydrogenation, Hydrogen Evolution, and Π-Band Model

Journal of Chemical Physics

Theoretical Chemistry

English

Carbonate Formation and Decomposition on Atomic Oxygen Precovered Au(111)

Journal of the American Chemical Society

Surface Chemistry

English

Theoretical Calculations of CH4 and H2 Associative Desorption From Ni(111): Could Subsurface Hydrogen Play an Important Role?

Journal of Chemical Physics

Theoretical Chemistry

English