Graeme Henkelman

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Hannes JónssonProfessor, Faculty of Physical Sciences, University of IcelandVerifisert e-postadresse på hi.is
Hao LiAssociate Professor, Leader of the Digital Catalysis Lab (DigCat), Tohoku UniversityVerifisert e-postadresse på tohoku.ac.jp
Penghao XiaoDalhousie UniversityVerifisert e-postadresse på dal.ca
Charles Buddie MullinsProfessor of Chemical Engineering and Chemistry, University of Texas at AustinVerifisert e-postadresse på che.utexas.edu
Zhiyao DuanNorthwestern Polytechnical UniversityVerifisert e-postadresse på nwpu.edu.cn
Blas Pedro UberuagaLos Alamos National LaboratoryVerifisert e-postadresse på buber.net
Liang ZhangAssociate ProfessorVerifisert e-postadresse på tsinghua.edu.cn
Kihyun ShinAssistant Professor, Hanbat National UniversityVerifisert e-postadresse på hanbat.ac.kr
Wenjie TangUniversity of VirginiaVerifisert e-postadresse på virginia.edu
John B. GoodenoughThe University of Texas at AustinVerifisert e-postadresse på mail.utexas.edu
Daniel SheppardLos Alamos National LabVerifisert e-postadresse på lanl.gov
Jiaao Wang (王佳傲)PhD Candidate | University of Texas at Austin; UChicago IMSIVerifisert e-postadresse på utexas.edu
Andri ArnaldssonVatnaskil Consulting EngineersVerifisert e-postadresse på vatnaskil.is
Hyun You KimProfessor of Materials Science and Engineering, Chungnam National University, Daejeon, KoreaVerifisert e-postadresse på cnu.ac.kr
Naman KatyalLawrence Berkeley National LaboratoryVerifisert e-postadresse på lbl.gov
Pranaw KunalPacific Northwest National LaboratoryVerifisert e-postadresse på utexas.edu
Lijun XuHoneywell UOPVerifisert e-postadresse på uw.edu
Ieuan SeymourUniversity of AberdeenVerifisert e-postadresse på abdn.ac.uk
Anatoly I. FrenkelStony Brook UniversityVerifisert e-postadresse på stonybrook.edu
Jiefeng DiaoUniversity of Texas at AustinVerifisert e-postadresse på utexas.edu

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Graeme Henkelman

Professor of Chemistry, University of Texas

Verifisert e-postadresse på utexas.edu - Startside

computational chemistry catalysis transition state theory density functional theory


Tittel Sorter etter sitater Sorter etter år Sorter etter tittel	Sitert av Sitert av	År
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	20371	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	9843	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	9612	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	7924	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	4135	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	3454	1999
Optimization methods for finding minimum energy paths D Sheppard, R Terrell, G Henkelman The Journal of chemical physics 128 (13), 2008	2000	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	1050	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	875	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	618	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	578	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	540	2001
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	503	2019
Methods for finding saddle points and minimum energy paths G Henkelman, G Jóhannesson, H Jónsson Theoretical methods in condensed phase chemistry, 269-302, 2002	502	2002
Lithium Insertion in Nanostructured TiO₂(B) Architectures AG Dylla, G Henkelman, KJ Stevenson Accounts of chemical research 46 (5), 1104-1112, 2013	493	2013
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	436	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	308	2011
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	287	2020
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	271	2018
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	267	2018

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