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Graeme Henkelman
Graeme Henkelman
Professor of Chemistry, University of Texas
Bestätigte E-Mail-Adresse bei utexas.edu - Startseite
Titel
Zitiert von
Zitiert von
Jahr
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
138502000
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
71322000
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
70532006
A grid-based Bader analysis algorithm without lattice bias
W Tang, E Sanville, G Henkelman
Journal of Physics: Condensed Matter 21 (8), 084204, 2009
54522009
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
29852007
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
25371999
Optimization methods for finding minimum energy paths
D Sheppard, R Terrell, G Henkelman
The Journal of chemical physics 128 (13), 134106, 2008
15242008
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
6712012
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
5402015
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
5152004
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
4892001
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
4862012
Methods for finding saddle points and minimum energy paths
G Henkelman, G Jóhannesson, H Jónsson
Theoretical methods in condensed phase chemistry, 269-302, 2002
4352002
Lithium Insertion in Nanostructured TiO2(B) Architectures
AG Dylla, G Henkelman, KJ Stevenson
Accounts of chemical research 46 (5), 1104-1112, 2013
4302013
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
3712013
Calculations of Li-ion diffusion in olivine phosphates
GKP Dathar, D Sheppard, KJ Stevenson, G Henkelman
Chemistry of Materials 23 (17), 4032-4037, 2011
2492011
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
1912019
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
1822018
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
1822008
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
1812006
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