Follow
Graeme Henkelman
Title
Cited by
Cited by
Year
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
G Henkelman, BP Uberuaga, H Jónsson
The Journal of chemical physics 113 (22), 9901-9904, 2000
178472000
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
G Henkelman, H Jónsson
The Journal of chemical physics 113 (22), 9978-9985, 2000
86632000
A fast and robust algorithm for Bader decomposition of charge density
G Henkelman, A Arnaldsson, H Jónsson
Computational Materials Science 36 (3), 354-360, 2006
85242006
A grid-based Bader analysis algorithm without lattice bias
W Tang, E Sanville, G Henkelman
Journal of Physics: Condensed Matter 21 (8), 084204, 2009
70802009
Improved grid‐based algorithm for Bader charge allocation
E Sanville, SD Kenny, R Smith, G Henkelman
Journal of computational chemistry 28 (5), 899-908, 2007
37282007
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
G Henkelman, H Jónsson
The Journal of chemical physics 111 (15), 7010-7022, 1999
31211999
Optimization methods for finding minimum energy paths
D Sheppard, R Terrell, G Henkelman
The Journal of chemical physics 128 (13), 2008
18472008
A generalized solid-state nudged elastic band method
D Sheppard, P Xiao, W Chemelewski, DD Johnson, G Henkelman
The Journal of chemical physics 136 (7), 2012
9012012
Removal of Interstitial H2O in Hexacyanometallates for a Superior Cathode of a Sodium-Ion Battery
J Song, L Wang, Y Lu, J Liu, B Guo, P Xiao, JJ Lee, XQ Yang, ...
Journal of the American Chemical Society 137 (7), 2658-2664, 2015
7382015
Comparison of methods for finding saddle points without knowledge of the final states
RA Olsen, GJ Kroes, G Henkelman, A Arnaldsson, H Jónsson
The Journal of chemical physics 121 (20), 9776-9792, 2004
5892004
CO Oxidation Mechanism on CeO2-Supported Au Nanoparticles
HY Kim, HM Lee, G Henkelman
Journal of the American Chemical Society 134 (3), 1560-1570, 2012
5532012
Arnaldsson A. Jónsson H
G Henkelman
Comput. Mater. Sci 36 (354), 10.1016, 2006
5382006
Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table
G Henkelman, H Jónsson
The Journal of Chemical Physics 115 (21), 9657-9666, 2001
5182001
Lithium Insertion in Nanostructured TiO2(B) Architectures
AG Dylla, G Henkelman, KJ Stevenson
Accounts of chemical research 46 (5), 1104-1112, 2013
4842013
Methods for finding saddle points and minimum energy paths
G Henkelman, G Jóhannesson, H Jónsson
Theoretical methods in condensed phase chemistry, 269-302, 2002
4762002
A Systematic Investigation of p-Nitrophenol Reduction by Bimetallic Dendrimer Encapsulated Nanoparticles
ZD Pozun, SE Rodenbusch, E Keller, K Tran, W Tang, KJ Stevenson, ...
The Journal of Physical Chemistry C 117 (15), 7598-7604, 2013
4172013
Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors
ZJ Zhao, S Liu, S Zha, D Cheng, F Studt, G Henkelman, J Gong
Nature Reviews Materials 4 (12), 792-804, 2019
3782019
Calculations of Li-ion diffusion in olivine phosphates
GKP Dathar, D Sheppard, KJ Stevenson, G Henkelman
Chemistry of Materials 23 (17), 4032-4037, 2011
2932011
Honeycomb‐Like Spherical Cathode Host Constructed from Hollow Metallic and Polar Co9S8 Tubules for Advanced Lithium–Sulfur Batteries
C Dai, JM Lim, M Wang, L Hu, Y Chen, Z Chen, H Chen, SJ Bao, B Shen, ...
Advanced Functional Materials 28 (14), 1704443, 2018
2552018
Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces
H Li, K Shin, G Henkelman
The Journal of chemical physics 149 (17), 2018
2332018
The system can't perform the operation now. Try again later.
Articles 1–20