| 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 | 18587 | 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 | 9066 | 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 | 8887 | 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 | 7325 | 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 | 3852 | 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 | 3206 | 1999 |
| Optimization methods for finding minimum energy paths D Sheppard, R Terrell, G Henkelman The Journal of chemical physics 128 (13), 2008 | 1888 | 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 | 934 | 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 | 780 | 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 | 597 | 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 | 560 | 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 | 515 | 2001 |
| Lithium Insertion in Nanostructured TiO2(B) Architectures AG Dylla, G Henkelman, KJ Stevenson Accounts of chemical research 46 (5), 1104-1112, 2013 | 491 | 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 | 484 | 2002 |
| 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 | 425 | 2013 |
| 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 | 421 | 2019 |
| 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 | 260 | 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 | 242 | 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 | 236 | 2018 |
Hannes JónssonProfessor, Faculty of Physical Sciences, University of Iceland在 hi.is 的电子邮件经过验证
