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Chemistry

D-Index
93
Citations
87546
World Ranking
1743
National Ranking
656

Overview

Graeme Henkelman is a researcher affiliated with The University of Texas at Austin in the United States. Their work primarily focuses on the fields of Engineering and Materials Science, with significant contributions in several subfields including Electrical and Electronic Engineering, Materials Chemistry, Renewable Energy, Sustainability and the Environment, Organic Chemistry, and Catalysis.

Their research centers on topics related to advanced battery materials and technologies, electrocatalysts for energy conversion, catalytic processes in materials science, and fuel cells and related materials. Notable topics covered in their publications include:

  • Advanced Battery Materials and Technologies
  • Advancements in Battery Materials
  • Electrocatalysts for Energy Conversion
  • Advanced Battery Technologies Research
  • Catalytic Processes in Materials Science
  • Fuel Cells and Related Materials
  • X-ray Diffraction in Crystallography

Henkelman has published extensively in influential venues, frequently appearing in:

  • Advanced Materials
  • The Cambridge Structural Database
  • Advanced Functional Materials
  • ACS Catalysis
  • ACS Nano

Collaborations are a significant aspect of their research output, with frequent co-authors including Naman Katyal, Hao Li, Jiaao Wang, Kihyun Shin, and Simon M. Humphrey. These collaborations have contributed to a diverse and impact-driven portfolio of scientific works.

Among the recent papers authored or co-authored by Henkelman are:

  • "Sulfur Loading and Speciation Control the Hydrophobicity, Electron Transfer, Reactivity, and Selectivity of Sulfidized Nanoscale Zerovalent Iron," 2020, published in Advanced Materials
  • "Iridium single atoms incorporated in Co3O4 efficiently catalyze the oxygen evolution in acidic conditions," 2022, published in Nature Communications
  • "Intrinsic Activity of Metal Centers in Metal-Nitrogen-Carbon Single-Atom Catalysts for Hydrogen Peroxide Synthesis," 2020, published in Journal of the American Chemical Society
  • "Iron and Sulfur Precursors Affect Crystalline Structure, Speciation, and Reactivity of Sulfidized Nanoscale Zerovalent Iron," 2020, published in Environmental Science & Technology
  • "Metal chalcogenide hollow polar bipyramid prisms as efficient sulfur hosts for Na-S batteries," 2020, published in Nature Communications

Best Publications

  • A climbing image nudged elastic band method for finding saddle points and minimum energy paths

    Graeme Henkelman;Blas P. Uberuaga;Hannes Jónsson

  • A fast and robust algorithm for Bader decomposition of charge density

    Graeme Andrew Henkelman;Andri Arnaldsson;Hannes Jónsson;Hannes Jónsson

  • Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points

    Graeme Andrew Henkelman;Hannes Jónsson

  • A grid-based Bader analysis algorithm without lattice bias

    W. Tang;E. Sanville;Graeme Andrew Henkelman

  • Improved grid-based algorithm for Bader charge allocation.

    Edward Sanville;Steven D. Kenny;Roger Smith;Graeme Henkelman

  • A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives

    Graeme Henkelman;Hannes Jónsson

  • Optimization methods for finding minimum energy paths.

    Daniel Sheppard;Rye Terrell;Graeme Andrew Henkelman

  • 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

  • Removal of interstitial H2O in hexacyanometallates for a superior cathode of a sodium-ion battery.

    Jie Song;Long Wang;Yuhao Lu;Jue Liu

  • Comparison of methods for finding saddle points without knowledge of the final states

    R. A. Olsen;G. J. Kroes;Graeme Andrew Henkelman;A. Arnaldsson

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

    Zhi-Jian Zhao;Sihang Liu;Shenjun Zha;Dongfang Cheng

  • CO Oxidation Mechanism on CeO2-Supported Au Nanoparticles

    Hyun You Kim;Hyuck Mo Lee;Graeme Henkelman

  • Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table

    Graeme Henkelman;Hannes Jónsson

  • Lithium Insertion in Nanostructured TiO2(B) Architectures

    Anthony G. Dylla;Graeme Henkelman;Keith J. Stevenson

  • Methods for Finding Saddle Points and Minimum Energy Paths

    Graeme Henkelman;Gísli Jóhannesson;Hannes Jónsson

  • A Systematic Investigation of p -Nitrophenol Reduction by Bimetallic Dendrimer Encapsulated Nanoparticles.

    Zachary D. Pozun;Stacia E. Rodenbusch;Emily Keller;Kelly Tran

  • Sulfur Loading and Speciation Control the Hydrophobicity, Electron Transfer, Reactivity, and Selectivity of Sulfidized Nanoscale Zerovalent Iron.

    Jiang Xu;Astrid Avellan;Hao Li;Xitong Liu

  • Calculations of Li-Ion Diffusion in Olivine Phosphates

    Gopi Krishna Phani Dathar;Daniel Sheppard;Keith J Stevenson;Graeme Andrew Henkelman

  • Na3MnZr(PO4)3: A High-Voltage Cathode for Sodium Batteries.

    Hongcai Gao;Ieuan D Seymour;Sen Xin;Leigang Xue

  • Honeycomb‐Like Spherical Cathode Host Constructed from Hollow Metallic and Polar Co9S8 Tubules for Advanced Lithium–Sulfur Batteries

    Chunlong Dai;Jin-Myoung Lim;Minqiang Wang;Linyu Hu

  • Intrinsic Activity of Metal Centers in Metal-Nitrogen-Carbon Single-Atom Catalysts for Hydrogen Peroxide Synthesis.

    Chang Liu;Hao Li;Fei Liu;Junsheng Chen

  • Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces.

    Hao Li;Kihyun Shin;Graeme Henkelman

Frequent Co-Authors

Richard M. Crooks
Richard M. Crooks The University of Texas at Austin
Hannes Jónsson
Hannes Jónsson University of Iceland
C. Buddie Mullins
C. Buddie Mullins The University of Texas at Austin
John B. Goodenough
John B. Goodenough The University of Texas at Austin
Anatoly I. Frenkel
Anatoly I. Frenkel Stony Brook University
Simon M. Humphrey
Simon M. Humphrey The University of Texas at Austin
Keith J. Stevenson
Keith J. Stevenson The University of Texas at Austin
Hao Li
Hao Li Zhejiang University
Blas P. Uberuaga
Blas P. Uberuaga Los Alamos National Laboratory
Yuan Chen
Yuan Chen University of Sydney

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