Density functional theory, Saddle point, Nanoparticle, Catalysis and Nanotechnology are his primary areas of study. His work carried out in the field of Density functional theory brings together such families of science as Chemical physics, Surface diffusion, Crystallography, Classical mechanics and Atomic physics. His research integrates issues of Atom, Charge and Algorithm in his study of Atomic physics.
His Saddle point study combines topics in areas such as Mathematical analysis, Potential energy surface, Energy, Statistical physics and Potential energy. His biological study spans a wide range of topics, including Reaction coordinate, Restoring force, Perpendicular and Tangent. His Catalysis study combines topics from a wide range of disciplines, such as Binding energy, Oxygen and Nanostructure.
The scientist’s investigation covers issues in Density functional theory, Catalysis, Nanoparticle, Chemical engineering and Inorganic chemistry. In his study, which falls under the umbrella issue of Density functional theory, Dissociation is strongly linked to Adsorption. His research investigates the connection between Catalysis and topics such as Oxygen that intersect with issues in Desorption.
The Nanoparticle study combines topics in areas such as Alloy, Binding energy, Extended X-ray absorption fine structure and Physical chemistry. The concepts of his Chemical engineering study are interwoven with issues in Electrocatalyst, Oxygen evolution, Electrochemistry, Oxygen reduction reaction and Metal. He has researched Electrochemistry in several fields, including Cathode and Lithium.
His primary areas of investigation include Chemical engineering, Catalysis, Density functional theory, Inorganic chemistry and Electrochemistry. His work deals with themes such as Electrocatalyst, Electrolyte, Overpotential, Oxygen and Oxygen reduction reaction, which intersect with Chemical engineering. Graeme Henkelman interconnects Carbon, Photochemistry, Metal, Oxygen evolution and Binding energy in the investigation of issues within Catalysis.
In his research, he undertakes multidisciplinary study on Density functional theory and Coaxial. His study in Inorganic chemistry is interdisciplinary in nature, drawing from both Reduction, Zerovalent iron and Sulfur. His studies deal with areas such as Sodium and Transition metal as well as Electrochemistry.
Graeme Henkelman mostly deals with Catalysis, Inorganic chemistry, Chemical engineering, Sulfur and Nanoparticle. Graeme Henkelman has included themes like Electrochemistry, Overpotential, Tafel equation, Oxygen evolution and Metal in his Catalysis study. His Inorganic chemistry research incorporates themes from Electrocatalyst and Reduction.
His Chemical engineering study integrates concerns from other disciplines, such as Surface reconstruction, Electrolyte, Cathode, Redox and Kinetics. His Nanoparticle research is multidisciplinary, incorporating perspectives in Field, Well-defined, Chemical physics and Aqueous solution. As a part of the same scientific study, Graeme Henkelman usually deals with the Reactivity, concentrating on Density functional theory and frequently concerns with Electron transfer.
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A climbing image nudged elastic band method for finding saddle points and minimum energy paths
Graeme Henkelman;Blas P. Uberuaga;Hannes Jónsson.
Journal of Chemical Physics (2000)
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
Graeme Andrew Henkelman;Hannes Jónsson.
Journal of Chemical Physics (2000)
A fast and robust algorithm for Bader decomposition of charge density
Graeme Andrew Henkelman;Andri Arnaldsson;Hannes Jónsson;Hannes Jónsson.
Computational Materials Science (2006)
A grid-based Bader analysis algorithm without lattice bias
W. Tang;E. Sanville;Graeme Andrew Henkelman.
Journal of Physics: Condensed Matter (2009)
Improved grid-based algorithm for Bader charge allocation.
Edward Sanville;Steven D. Kenny;Roger Smith;Graeme Henkelman.
Journal of Computational Chemistry (2007)
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
Graeme Henkelman;Hannes Jónsson.
Journal of Chemical Physics (1999)
Optimization methods for finding minimum energy paths.
Daniel Sheppard;Rye Terrell;Graeme Andrew Henkelman.
Journal of Chemical Physics (2008)
A generalized solid-state nudged elastic band method.
Daniel Sheppard;Penghao Xiao;William Chemelewski;William Chemelewski;Duane D. Johnson;Duane D. Johnson;Duane D. Johnson.
Journal of Chemical Physics (2012)
Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table
Graeme Henkelman;Hannes Jónsson.
Journal of Chemical Physics (2001)
Comparison of methods for finding saddle points without knowledge of the final states
R. A. Olsen;G. J. Kroes;Graeme Andrew Henkelman;A. Arnaldsson.
Journal of Chemical Physics (2004)
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