Graeme Henkelman
TitleCited byYear
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
93362000
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
50972000
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
48912006
A grid-based Bader analysis algorithm without lattice bias
W Tang, E Sanville, G Henkelman
Journal of Physics: Condensed Matter 21 (8), 084204, 2009
34832009
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
20062007
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
18491999
Optimization methods for finding minimum energy paths
D Sheppard, R Terrell, G Henkelman
The Journal of chemical physics 128 (13), 134106, 2008
11032008
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
4172001
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), 074103, 2012
4112012
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
4062004
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
3692012
Methods for finding saddle points and minimum energy paths
G Henkelman, G Jóhannesson, H Jónsson
Theoretical methods in condensed phase chemistry, 269-302, 2002
3462002
Lithium Insertion in Nanostructured TiO2(B) Architectures
AG Dylla, G Henkelman, KJ Stevenson
Accounts of chemical research 46 (5), 1104-1112, 2013
3262013
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
3082013
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
3012015
Calculations of Li-ion diffusion in olivine phosphates
GKP Dathar, D Sheppard, KJ Stevenson, G Henkelman
Chemistry of Materials 23 (17), 4032-4037, 2011
1802011
Water-enhanced low-temperature CO oxidation and isotope effects on atomic oxygen-covered Au (111)
RA Ojifinni, NS Froemming, J Gong, M Pan, TS Kim, JM White, ...
Journal of the American Chemical Society 130 (21), 6801-6812, 2008
1612008
Theoretical calculations of CH4 and H2 associative desorption from Ni (111): Could subsurface hydrogen play an important role?
G Henkelman, A Arnaldsson, H Jónsson
The Journal of chemical physics 124, 044706, 2006
1532006
Charge redistribution in core-shell nanoparticles to promote oxygen reduction
W Tang, G Henkelman
The Journal of chemical physics 130 (19), 194504, 2009
1462009
Theoretical calculations of dissociative adsorption of CH4 on an Ir (111) surface
G Henkelman, H Jónsson
Physical review letters 86 (4), 664-667, 2001
1342001
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Articles 1–20