Theo dõi
Graeme Henkelman
Graeme Henkelman
Professor of Chemistry, University of Texas
Email được xác minh tại utexas.edu - Trang chủ
Tiêu đề
Trích dẫn bởi
Trích dẫn bởi
Năm
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
204812000
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
98882006
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
96552000
A grid-based Bader analysis algorithm without lattice bias
W Tang, E Sanville, G Henkelman
Journal of Physics: Condensed Matter 21 (8), 084204, 2009
79742009
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
41622007
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
34761999
Optimization methods for finding minimum energy paths
D Sheppard, R Terrell, G Henkelman
The Journal of chemical physics 128 (13), 2008
20092008
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
10612012
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
8822015
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
6192004
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
5792012
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
5422001
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
5092019
Methods for finding saddle points and minimum energy paths
G Henkelman, G Jóhannesson, H Jónsson
Theoretical methods in condensed phase chemistry, 269-302, 2002
5062002
Lithium Insertion in Nanostructured TiO2(B) Architectures
AG Dylla, G Henkelman, KJ Stevenson
Accounts of chemical research 46 (5), 1104-1112, 2013
4952013
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
4382013
Calculations of Li-ion diffusion in olivine phosphates
GKP Dathar, D Sheppard, KJ Stevenson, G Henkelman
Chemistry of Materials 23 (17), 4032-4037, 2011
3102011
Sulfur loading and speciation control the hydrophobicity, electron transfer, reactivity, and selectivity of sulfidized nanoscale zerovalent iron
J Xu, A Avellan, H Li, X Liu, V Noël, Z Lou, Y Wang, R Kaegi, ...
Advanced Materials 32 (17), 1906910, 2020
2892020
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
2732018
Na3MnZr(PO4)3: A High-Voltage Cathode for Sodium Batteries
H Gao, ID Seymour, S Xin, L Xue, G Henkelman, JB Goodenough
Journal of the American Chemical Society 140 (51), 18192-18199, 2018
2702018
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