Graeme Henkelman

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Hannes JónssonProfessor, Faculty of Physical Sciences, University of IcelandVerified email at hi.is
Hao LiAssociate Professor, Leader of the Digital Catalysis Lab (DigCat), Tohoku UniversityVerified email at tohoku.ac.jp
Penghao XiaoDalhousie UniversityVerified email at dal.ca
Charles Buddie MullinsProfessor of Chemical Engineering and Chemistry, University of Texas at AustinVerified email at che.utexas.edu
Blas Pedro UberuagaLos Alamos National LaboratoryVerified email at buber.net
Zhiyao DuanNorthwestern Polytechnical UniversityVerified email at nwpu.edu.cn
Liang ZhangAssociate ProfessorVerified email at tsinghua.edu.cn
Wenjie TangUniversity of VirginiaVerified email at virginia.edu
Kihyun ShinAssistant Professor, Hanbat National UniversityVerified email at hanbat.ac.kr
John B. GoodenoughThe University of Texas at AustinVerified email at mail.utexas.edu
Daniel SheppardLos Alamos National LabVerified email at lanl.gov
Andri ArnaldssonVatnaskil Consulting EngineersVerified email at vatnaskil.is
Jiaao Wang (王佳傲)PhD Candidate | University of Texas at Austin; UChicago IMSIVerified email at utexas.edu
Hyun You KimProfessor of Materials Science and Engineering, Chungnam National University, Daejeon, KoreaVerified email at cnu.ac.kr
Pranaw KunalPacific Northwest National LaboratoryVerified email at utexas.edu
Naman KatyalLawrence Berkeley National LaboratoryVerified email at lbl.gov
Lijun XuHoneywell UOPVerified email at uw.edu
Anatoly I. FrenkelStony Brook UniversityVerified email at stonybrook.edu
Ieuan SeymourUniversity of AberdeenVerified email at abdn.ac.uk
Kenta KawashimaGraduate Research Assistant, University of Texas at AustinVerified email at utexas.edu

Graeme Henkelman

Professor of Chemistry, University of Texas

Verified email at utexas.edu - Homepage

computational chemistry catalysis transition state theory density functional theory


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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	18768	2000
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	9130	2006
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	8960	2000
A grid-based Bader analysis algorithm without lattice bias W Tang, E Sanville, G Henkelman Journal of Physics: Condensed Matter 21 (8), 084204, 2009	7377	2009
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	3877	2007
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	3232	1999
Optimization methods for finding minimum energy paths D Sheppard, R Terrell, G Henkelman The Journal of chemical physics 128 (13), 2008	1895	2008
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	945	2012
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	793	2015
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	599	2004
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	563	2012
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	518	2001
Lithium Insertion in Nanostructured TiO₂(B) Architectures AG Dylla, G Henkelman, KJ Stevenson Accounts of chemical research 46 (5), 1104-1112, 2013	493	2013
Methods for finding saddle points and minimum energy paths G Henkelman, G Jóhannesson, H Jónsson Theoretical methods in condensed phase chemistry, 269-302, 2002	488	2002
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	426	2019
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	426	2013
Calculations of Li-ion diffusion in olivine phosphates GKP Dathar, D Sheppard, KJ Stevenson, G Henkelman Chemistry of Materials 23 (17), 4032-4037, 2011	302	2011
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	262	2018
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	246	2020
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	237	2018

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