Publications

2020

250. C. Liu, H. Li, F. Liu, J. Chen, Z. Yu, Z. Yuan, C. Wang, H. Zheng, G. Henkelman, L. Wei, and Y. Chen, The intrinsic activity of metal centers in metal–nitrogen–carbon single-atom catalysts for hydrogen peroxide synthesis, J. Am. Chem. Soc. 142, 21861-21871 (2020). DOI

249. Z.-H. Huang, H. Li, W.-H. Li, G. Henkelman, and T.-Y. Ma, Electrical and Structural Dual Function of Oxygen Vacancies for Promoting Electrochemical Capacitance in Tungsten Oxide, Small 2004709 (2020). DOI

248. R. Ciufo and G. Henkelman, Embedded atom method potential for hydrogen on palladium surfaces, J. Mol. Model. 26, 336 (2020). DOI

247. M. K. Aslam, I. D. Seymour, N. Katyal, S. Li, T. Yang, S.-J. Bao, G. Henkelman, and M. Xu, Metal chalcogenide hollow polar bipyramid prisms as efficient sulfur hosts for Na-S batteries, Nat. Commun. 11, 5242 (2020). DOI

246. Z. Duan and G. Henkelman, Surface Charge and Electrostatic Spin Crossover Effects in CoN₄ Electrocatalysts, ACS Catal. 10, 12148-12155 (2020). DOI

245. J. Xu, A. Avellan, H. Li, E. A.Clark, G. Henkelman, R. Kaegi, and G. V. Lowry, Iron and Sulfur Precursors Affect Crystalline Structure, Speciation, and Reactivity of Sulfidized Nanoscale Zerovalent Iron, Environ. Sci. Technol. 54, 13294-13303 (2020). DOI

244. J. Chen, H. Li, Z. Yu, C. Liu, Z. Yuan, C. Wang, G. Henkelman, L. Wei, and Y. Chen, Octahedral Coordinated Trivalent Cobalt Enriched Multimetal Oxygen-Evolution Catalysts, Adv. Energy Mater. 2002593 (2020). DOI

243. A. O. Boev, S. S. Fedotov, A. M. Abakumov, K. J. Stevenson, G. Henkelman, and D. A. Aksyonov, The role of antisite defect pairs in surface reconstruction of layered AMO₂ oxides: A DFT+U study, Appl. Surf. Sci. 537, 147750 (2020). DOI

242. W. Guo, Y. Wang, X. Lian, Y. Nie, S. Tian, S. Wang, Y. Zhou and G. Henkelman, Insights into the Multiple Effects of Oxygen Vacancies on CuWO₄ for Photoelectrochemical Water Oxidation, Catal. Sci. Technol. 10, 7344 (2020). DOI

241. J. A. Trindell, Z. Duan, G. Henkelman, and R. M. Crooks, Au_xPd_(300-x) Alloy Nanoparticles for the Oxygen Reduction Reaction in Alkaline Media, ChemElectroChem 7, 3824-3831 (2020). DOI

240. K. Kawashima, C. L. Cao, H. Li, R. A. Márquez-Montes, B. R. Wygant, Y. J. Son, J. V. Guerrera, G. Henkelman, and C. B. Mullins, Evaluation of a V₈C₇ Anode for Oxygen Evolution in Alkaline Media: Unusual Morphological Behavior, ACS Sustainable Chem. Eng. 8, 14101-14108 (2020). DOI

239. H.-C. Lu, S. Ghosh, N. Katyal, V. Lakhanpal, R. Gearba, G. Henkelman, and D. Milliron, Synthesis and Dual-Mode Electrochromism of Anisotropic Monoclinic Nb₁₂O₂₉ Colloidal Nanoplatelets, ACS Nano 14, 10068-10082 (2020). DOI

238. H. D. Root, D. N. Mangel, J. T. Brewster II, H. Zafar, A. Samia, G. Henkelman, and J. L. Sessler, Amethyrin-type expanded porphyrins that displays anti-aromatic character upon protonation, ChemComm 56, 9994-9997 (2020). DOI

237. R. Ciufo, S. Han, M. Floto, J. Eichler, G. Henkelman, and C. B. Mullins, Hydrogen Desorption from the Surface and Subsurface of Cobalt, Phys. Chem. Chem. Phys. 22, 15281-15287 (2020). DOI

236. H. Li, C. Yan, H. Guo, K. Shin, S. Humphrey, C. Werth, and G. Henkelman, Cu_xIr_1-x Nanoalloy Catalysts Achieve Near 100% Selectivity for Aqueous Nitrite Reduction to NH₃, ACS Catal. 10, 7915-7921 (2020). DOI

235. J. Troutman, H. Li, A. Haddix, B. Kienzle, G. Henkelman, S. Humphrey, and C. Werth, PdAg Alloy Nanocatalysts: Toward Economically Viable Nitrite Reduction in Drinking Water, ACS Catal. 10, 7979-7989 (2020). DOI

234. Z. Cao, J. Xu, Hao Li, T. Ma, L. Lou, G. Henkelman, and X. Xu, Dechlorination and Defluorination Capability of Sulfidized Nanoscale Zerovalent Iron with Suppressed Water Reactivity, Chem. Eng. J. 400, 125900 (2020). DOI

233. J. Chen, H. Li, C. Liu, Z. Yu, C. Wang, Q. Huang, Z. Yuan, Z. Pei, X. Liao, G. Henkelman, Y. Chen, and L. Wei, Catalytic activity atlas of ternary Co-Fe-V metal oxides for oxygen evolution reaction, J. Mater. Chem. A 8, 15951-15961 (2020). DOI

232. L. Li, H. Li, I. Seymour, L. Koziol, and G. Henkelman, Pair-distribution-function Guided Optimization of Fingerprints for Atom-centered Neural Network Potentials, J. Chem. Phys. 152, 224102 (2020). DOI

231. Z. Duan and G. Henkelman, Identification of Active Sites of Pure and Nitrogen-Doped Carbon Materials for Oxygen Reduction Reaction Using Constant-Potential Calculations, J. Phys. Chem. C 124, 12016-12023 (2020). DOI

230. Q. Chen, Y. Pei, H. Chen, Y. Song, L. Zhen, C.-Y. Xu, P. Xiao, and G. Henkelman, Highly reversible oxygen redox in layered compounds made possible by surface polyanions, Nat. Commun. 11, 3411 (2020). DOI

229. A. Galyamova, K. Shin, G. Henkelman, and R. M. Crooks, Effect of TiO_x Substrate Interactions on the Electrocatalytic Oxygen Reduction Reaction at Au Nanoparticles, J. Phys. Chem. C 124, 10045-10056 (2020). DOI

228. H. Guo, J. A. Trindell, H. Li, D. Fernandez, S. M. Humphrey, G. Henkelman, and R. M. Crooks, Testing the Predictive Power of Theory for Pd_xIr_(100‒x) Alloy Nanoparticles for the Oxygen Reduction Reaction, J. Mater. Chem. A 8, 8421-8429 (2020). DOI

227. J. He, K. Aggarwal, N. Katyal, S. He, E. Chiang, S. G. Dunning, J. Reynolds, A. Steiner, G. Henkelman, E. L. Que, and S. M. Humphrey, Reversible Solid-State Isomerism of Azobenzene-Loaded Large-Pore Isoreticular Mg-CUK-1, J. Am. Chem. Soc. 142, 6467-6471 (2020). DOI

226. K. Kawashima, K. Shin, B. R. Wygant, J.-H. Kim, C. L. Cao, J. Lin, Y. J. Son, Y. Liu, G. Henkelman, and C. B. Mullins, Cobalt Metal–Cobalt Carbide Composite Microspheres for Water Reduction Electrocatalysis, ACS Appl. Energy Mater. 3, 3909-3918 (2020). DOI

225. Y. Pei, Q. Chen, M. Wang, B. Li, P. Wang, G. Henkelman, L. Zhen, G. Cao, and C.-Y. Xu, Reviving reversible anion redox in 3d-transition-metal Li rich oxides by introducing surface defects, Nano Energy 71, 104644 (2020). DOI

224. W. Chai, M. Kaliappan, M. Haverty, D. Thompson, and G. Henkelman, Calculations of selective Si epitaxial growth, Applied Surf. Sci. 514, 145888 (2020). DOI

223. R. Ciufo, S. Han, M. E. Floto, G. Henkelman and C. B. Mullins, Low Temperature Dissociation of CO on Manganese Promoted Cobalt(poly), ChemComm 56, 2865-2868 (2020). DOI

222. J. Xu, A. Avellan, H. Li, X. Liu, V. Noël, Z. Lou, Y. Wange, R. Kaegi, G. Henkelman, and G. V. Lowry, Sulfur Loading and Speciation Control the Hydrophobicity, Electron Transfer, Reactivity, and Selectivity of Sulfidized Nanoscale Zerovalent Iron, Adv. Mater. 1906910 (2020). DOI

221. Z. Xie, W. Chai, S. Kerns, G. Henkelman, and M. Rose, Bio-inspired CNP Iron(II) Pincers Relevant to [Fe] Hydrogenase (Hmd): Effect of Dicarbonyl versus Monocarbonyl Motifs in H₂ Activation and Transfer Hydrogenation, Inorg. Chem. 59, 2548-2561 (2020). DOI

220. J. Gamler, K. Shin, H. Ashberry, Y. Chen, S. Bueno, Y. Tang, G. Henkelman, and S. Skrabalak, Intermetallic Pd₃Pb Nanocubes with High Selectivity for the 4-Electron Oxygen Reduction Reaction Pathway, Nanoscale 12 2532-2541 (2020). DOI

219. L. Wei, H. Li, J. Chen, Z. Yuan, Q. Huang, X. Liao, G. Henkelman, and Y. Chen, Thiocyanate Modified Silver Nanofoam for Efficient CO₂ Reduction to CO, ACS Catal. 10, 1444-1453 (2020). DOI

218. C. Lee, K. Shin, C. Jung, P. P. Choi, G. Henkelman, and H. M. Lee, Atomically Embedded Ag via Electro-diffusion Boosts Oxygen Evolution of CoOOH Nanosheet Arrays, ACS Catal. 10, 562-569 (2020). DOI

217. J. A. Trindell, Z. Duan, G. Henkelman, and R. M. Crooks, Well-Defined Nanoparticle Electrocatalysts for the Refinement of Theory, Chem. Rev. 120, 814-850 (2020). DOI

2019

216. H. Guo, H. Li, D. Fernandez, S. Willis, K. Jarvis, G. Henkelman, and S. M. Humphrey, Stabilizer-Free CuIr Alloy Nanoparticle Catalysts, Chem. Mater 31, 10225-10235 (2019). DOI

215. A. Lapp, Z. Duan, G. Henkelman, and R. M. Crooks, Combined Experimental and Theoretical Study of the Structure of AuPt Nanoparticles Prepared by Galvanic Exchange, Langmuir 35, 16496-16507 (2019). DOI

214. H. Guo, Z. Fang, H. Li, D. Fernandez, G. Henkelman, S. M. Humphrey, and G. Yu, Rational Design of Rhodium-Iridium Alloy Nanoparticles as Highly Active Catalysts for Acidic Oxygen Evolution, ACS Nano 13, 13225-13234 (2019). DOI

213. B. Yu, H. Li, J. White, Y. Fu, G. Henkelman, H. Yu, Z. Chen, and T. Ma, Tuning the Catalytic Preference of Ruthenium Catalysts for Nitrogen Reduction by Atomic Dispersion, Adv. Funct. Mater. 1905665 (2019). DOI

212. Z.-J. Zhao, S. Zha, S. Liu, D. Cheng, F. Studt, G. Henkelman, and J. Gong, Theory-guided Design of Catalytic Materials: From Scaling Relationships to Reactivity Descriptors, Nat. Rev. Mater. 4, 792-804 (2019). DOI

211. N. Grundish, I. Seymour, G. Henkelman, and J. B. Goodenough, Electrochemical Properties of Three Li₂Ni₂TeO₆ Structural Polymorphs, Chem. Mater. 31,9379-9388 (2019). DOI

210. K. Griffith, I. Seymour, M. Hope, M. Butala, L. Lamontagne, M. Preefer, C. Koçer, G. Henkelman, A. Morris, M. Cliffe, S. Dutton, and C. Grey, Ionic and Electronic Conduction in TiNb₂O₇, J. Am. Chem. Soc. 141, 16706-16725 (2019). DOI

209. J. Lin, J.-M. Lim, D. H. Youn, Y. Liu, Y. Cai, K. Kawashima, J.-H. Kim, D.-L. Peng, H. Guo, G. Henkelman, A. Heller, and C. B. Mullins, Cu₄SnS₄-Rich Nanomaterials for Thin-Film Lithium Batteries with Enhanced Conversion Reaction, ACS Nano 13, 10671-10681 (2019). DOI

208. H. Li, S. Guo, K. Shin, M. S. Wong, and G. Henkelman, Design of a Pd-Au Nitrite Reduction Catalyst by Identifying and Optimizing Active Ensembles, ACS Catal. 9, 7957-7966 (2019). DOI

207. Q. Zhao, N. Katyal, I. D. Seymour, G. Henkelman, and T. Ma, Vanadium (III) Acetylacetonate as an Efficient Soluble Catalyst for Li-O₂ Battery, Angew. Chem. Int. Ed. 131, 12683-12687 (2019). DOI

206. H. Li, W. Chai, and G. Henkelman, Selectivity for Ethanol Partial Oxidation: The Unique Chemistry of Single-Atom Alloy Catalysts on Au, Ag, and Cu(111), J. Mater. Chem. A 7, 23868-23877 (2019). DOI

205. L. Li, X. Li, Z. Duan, R. J. Meyer, R. Carr, S. Raman, L. Koziol, and G. Henkelman, Adaptive Kinetic Monte Carlo Simulations of Surface Segregation in PdAu Nanoparticles, Nanoscale 11, 10524-10535 (2019). DOI

204. Z. Duan and G. Henkelman, Theoretical Resolution of the Exceptional Oxygen Reduction Activity of Au(100) in Alkaline Media, ACS Catal. 9, 5567-5573 (2019). DOI

203. E. Evans, H. Li, S. Han, G. Henkelman, C. B. Mullins, Oxidative Cross-Esterification and Related Pathways of Co-Adsorbed Oxygen and Ethanol on Pd-Au, ACS Catal. 9, 4516-4525 (2019). DOI

202. S. Han, K. Shin, G. Henkelman, C. B. Mullins, Selective Oxidation of Acetaldehyde to Acetic acid on Pd–Au Bimetallic Model Catalysts, ACS Catal. 9, 4360-4368 (2019). DOI

201. R. K. M. Raghupathy, M. Chugh, T. D. Kühne, G. Henkelman, and H. Mirhosseini, Alkali Atoms Diffusion Mechanism in CuInSe₂ Explained by Kinetic Monte Carlo Simulation, Adv. Theory Simul. 201900036 (2019). DOI

200. J. Timoshenko, Z. Duan, G. Henkelman, R. M. Crooks, and A. I. Frenkel, Solving the Structure and Dynamics of Metal Nanoparticles by Combining X-Ray Absorption Fine Structure Spectroscopy and Atomistic Structure Simulations, Annu. Rev. Anal. Chem. 12, 501-522 (2019). DOI

199. M. Trochet, N. Mousseau, L. K. Béland, and G. Henkelman, Off-Lattice Kinetic Monte Carlo Methods, in Handbook of Materials Modeling, Ed. W. Andreoni and S. Yip, 1-10 (Springer Nature Switzerland AG 2019). DOI

198. Z. Zhou, Z. Yuan, S. Li, H. Li, J. Chen, Y. Wang, Q. Huang, C. Wang, H. E. Karahan, G. Henkelman, X. Liao, L. Wei and Y. Chen, Big to Small: Ultrafine Mo₂C Particles Derived from Giant Polyoxomolybdate Clusters for Hydrogen Evolution Reaction, Small 201900358 (2019). DOI

197. Y. Liu, Z. Duan, and G. Henkelman, Computational design of CO-tolerant Pt₃M anode electrocatalysts for proton-exchange membrane fuel cells, Phys. Chem. Chem. Phys. 21, 4046-4052 (2019). DOI

2018

196. H. Gao, I. Seymour, X. Xin, L. Xue, G. Henkelman, and J. B. Goodenough, Na₃MnZr(PO₄)₃: A High-Voltage Cathode for Sodium Batteries, J. Am. Chem. Soc. 140, 18192-18199 (2018). DOI

195. Z. Duan and G. Henkelman, Calculations of the pH-dependent onset potential for CO electro-oxidation on Au(111), Langmuir 34, 15268-15275 (2018). DOI

194. Z. Duan, J. Timoshenko, P. Kunal, S. House, H. Wan, K. Jarvis, C. Bonifacio, J. C. Yang, R. M. Crooks, A. I. Frenkel, S. M. Humphrey, and G. Henkelman, Structural Characterization of Heterogeneous Rh–Au Nanoparticles from a Microwave-Assisted Synthesis, Nanoscale 10, 22520-22532 (2018). DOI

193. G. Henkelman, H. Jónsson, T. Leliévre, N. Mousseau, and A. F. Voter, Long-Timescale Simulations: Challenges, Pitfalls, Best Practices, for Development and Applications, in Handbook of Materials Modeling, Ed. W. Andreoni and S. Yip, 1-10 (Springer Nature Switzerland AG 2018). DOI

192. H. Li, K. Shin, and G. Henkelman, Effects of Ensembles, Ligand, and Strain on Adsorbate Binding to Alloy Surfaces, J. Chem. Phys. 149, 174705 (2018). DOI

191. H. Guo, H. Li, K. Jarvis, H. Wan, P. Kunal, S. Dunning, Y. Liu, G. Henkelman, and S. M. Humphrey, Microwave-Assisted Synthesis of Classically Immiscible Ag-Ir Alloy Nanoparticle Catalysts, ACS Catal. 8, 11386−11397 (2018). DOI

190. N. Ostojic, Z. Duan, A. Galyamova, G. Henkelman, and R. M. Crooks, Electrocatalytic Study of the Oxygen Reduction Reaction at Gold Nanoparticles in the Absence and Presence of Interactions with SnO_x Supports, J. Am. Chem. Soc. 140, 13775-13785 (2018). DOI

189. H. Li, E. Evans, C. B. Mullins, and G. Henkelman, Ethanol Decomposition on Pd-Au Alloy Catalysts, J. Phys. Chem. C 122, 22024-22032 (2018). DOI

188. C. Dai, L. Hu, X. Li, R. Wang, H. Liu, H. Chen, S. J. Bao, Y. M. Chen, G. Henkelman, and M. Xu, Chinese knot-like electrode design for advanced Li-S batteries, Nano Energy 53, 354-361 (2018). DOI

187. S.-H. Cho, K. R. Yoon, K. Shin, J.-W. Jung, C. Kim, J. Y. Cheong, D.-Y. Youn, S. W. Song, G. Henkelman, I.-D. Kim, Synergistic Coupling of Metallic Cobalt Nitride Nanofibers and IrO_x Nanoparticle Catalysts for Stable Oxygen Evolution, Chem. Mater. 30, 5941-5950 (2018). DOI

186. F. R. Lucci, L. Zhang, T. Thuening, M. B. Uhlman, A. C. Schilling, G. Henkelman, E. C. H. Sykes, The Effect of Single Pd Atoms on the Energetics of Recombinative O₂ Desorption from Au(111), Surf. Sci. 677, 296-300 (2018). DOI

185. K. Kawashima, J.-H. Kim, I. Cheng, K. Yubuta, K. Shin, Y. Liu, J. Lin, G. Henkelman, and C. B. Mullins, Chloride Flux Growth of Idiomorphic AWO₄ (A = Sr, Ba) Single Micro-Crystals, Cryst. Growth Des. 18, 5301-5310 (2018). DOI

184. L. Li, Z. Duan, H. Li, C. Zhu, G. Henkelman, J. S. Francisco, and X.-C. Zeng, Formation of HONO from the NH₃-promoted hydrolysis of NO₂ dimers in the atmosphere, Proc. Natl. Acad. Sci. USA 115, 7236-7241 (2018). DOI

183. A. S. Lapp, Z. Duan, N. Marcella, L. Luo, A. Genc, J. Ringnalda, A. I. Frenkel, G. Henkelman, and R. M. Crooks, Experimental and Theoretical Structural Investigation of AuPt Nanoparticles Synthesized Using a Direct Electrochemical Method, J. Am. Chem. Soc. 140, 6249-6259 (2018). DOI

182. S. G. Dunning, G. Nandra, A. D. Conn, W. Chai, R. E. Sikma, J. S. Lee, P. Kunal, J. E. Reynolds III, J.-S. Chang, A. Steiner, G. Henkelman, and S. M. Humphrey, A Metal Organic Framework with Cooperative Phosphine Sites that Permits Post-Synthetic Installation of Open Metal Sites, Angew. Chem. Int. Ed. 130, 9439-9443 (2018). DOI

181. C. Dai, J.-M. Lim, M. Wang, L. Hu, Y. Chen, Z. Chen, H. Chen, S.-J. Bao, B. Shen, Y. Li, G. Henkelman, and M. Xu, Honeycomb-Like Spherical Cathode Host Constructed from Hollow Metallic and Polar Co₉S₈ Tubules for Advanced Lithium–Sulfur Batteries, Adv. Func. Matter. 28, 1704443 (2018). DOI

180. J.-H. Kim, K. Shin, K. Kawashima, D.-H. Youn, J. Lin, T. E. Hong, Y. Liu, B. R. Wygant, J. Wang, G. Henkelman, and C. B. Mullins, Enhanced Activity Promoted by CeO_x on a CoO_x Electrocatalyst for the Oxygen Evolution Reaction, ACS Catal. 8, 4257-4265 (2018). DOI

179. J.-H. Jang, E. Lee, P. Xiao, K. Park, I. Y. Kim, G. Henkelman, S.-J. Hwang, Y.-U. Kwon, and J. B. Goodenough, Superior Oxygen Electrocatalysis on RuSe_x Nanoparticles for Rechargeable Air Cathodes, Adv. Energy Mater. 8, 1702037 (2018). DOI

178. Y. Liu, H. Li, W. Cen. J. Li, X. Wang, and G. Henkelman, Computational Study of Supported Cu-Based Bimetallic Nanoclusters for CO Oxidation, Phys. Chem. Chem. Phys. 20, 7508-7513 (2018). DOI

177. Z. Li, Y. Cho, X. Li, X. Li, A. Aimi, Y. Inaguma, J.-A. Alonso, M. T. Fernandez-Diaz, J. Yan, M. Downer, G. Henkelman, J. Goodenough, and J. Zhou, New mechanism for ferroelectricity in the perovskite Ca_2-xMn_xTi₂O₆ synthesized by spark plasma sintering, J. Am. Chem. Soc. 140, 2214-2220 (2018). DOI

176. H. Li, L. Luo, P. Kunal, C. Bonifacio, Z. Duan, J. Yang, S. M. Humphrey, R. M. Crooks, and G. Henkelman, Oxygen Reduction Reaction on Classically Immiscible Bimetallics: A Case Study of RhAu, J. Phys. Chem. C 122, 2712-2716 (2018). DOI

175. Z. Duan and G. Henkelman, Calculations of CO Oxidation over a Au/TiO₂ Catalyst: A Study of Active Sites, Catalyst Deactivation, and Moisture Effects, ACS Catal. 8, 1376-1383 (2018). DOI

174. P. Xiao and G. Henkelman, Kinetic Monte Carlo Study of Li Intercalation in LiFePO₄, ACS Nano 12, 844-851 (2018). DOI

173. G. W. Piburn, H. Li, P. Kunal, G. Henkelman, and S. M. Humphrey, Rapid Synthesis of RhPd Alloy Nanocatalysts, ChemCatChem 10, 329-333 (2018). DOI

172. L. Hu, C. Dai, Y. Chen, J.-M. Lim, X. Lian, M. Wang, Y. Li, P. Xiao, G. Henkelman, and M. Xu, A Highly Efficient Double-Hierarchical Sulfur Host for Advanced Lithium-Sulfur Batteries, Chem. Sci. 9, 666-675 (2018). DOI

2017

171. T. Kai, M. Zhou, Z. Duan, G. Henkelman, and A. J. Bard, Detection of CO2· in the Electrochemical Reduction of Carbon Dioxide in DMF by Scanning Electrochemical Microscopy, J. Am Chem. Soc. 139, 18552-18557 (2017). DOI

170. H. Li and G. Henkelman, Dehydrogenation Selectivity of Ethanol on Close-Packed Transition Metal Surfaces: A Computational Study of Monometallic, Pd/Au, and Rh/Au Catalysts, J. Phys. Chem. C 121, 27504-27510 (2017). DOI

169. E. J. Evans, H. Li, W.-Y. Yu, G. M. Mullen, G. Henkelman and C. B. Mullins, Mechanistic Insights on Ethanol Dehydrogenation on Pd-Au Model Catalysts: A Combined Experimental and DFT Study, Phys. Chem. Chem. Phys. 19, 30578-30589 (2017). DOI

168. C. Clementi and G. Henkelman, Preface: Special Topic on Reaction Pathways, J. Chem. Phys. 147, 152401 (2017). DOI

167. J. Lin, J.-M. Lim, D.-H. Youn, K. Kawashima, J.-H. Kim, Y. Liu, H. Guo, G. Henkelman, A. Heller, and C. B. Mullins, Self-Assembled Cu-Sn-S Nanotubes with High (De)Lithiation Performance, ACS Nano 11, 10347-10356 (2017). DOI

166. Y. Pei, Q. Chen, Y.-C. Xiao, L. Liu, C.-Y. Xu, L. Zhen, G. Henkelman, and G. Cao, Understanding the phase transitions in spinel-layered-rock salt system: Criterion for the rational design of LLO/spinel nanocomposites, Nano Energy 40, 566-575 (2017). DOI

165. L. J. Morrison, W. Chai, J. Rosenberg, G. Henkelman, and J. S. Brodbelt, Characterization of Hydrogen Bonding Motifs in Proteins: Hydrogen Elimination Monitoring by Ultraviolet Photodissociation Mass Spectrometry, Phys. Chem. Chem. Phys. 19, 20057-20074 (2017). DOI

164. Q. Chen, P. Xiao, Y. Pei, Y. Song, C.-Y. Xu, L. Zhen, and G. Henkelman, Structural transformations in Li₂MnSiO₄: Evidence that a Li intercalation material can reversibly cycle through a disordered phase, J. Mater. Chem. A 5, 16722-16731 (2017). DOI

163. K. Barmak, J. Liu, L. Harlan, P. Xiao, J. Duncan, and G. Henkelman, Transformation of Topologically Close-Packed β-W to Body-Centered Cubic α-W: Comparison of Experiments and Computations, J. Chem. Phys. 147, 152709 (2017). DOI

162. A. Marusczy, J.-M. Albina, T. Hammerschmidt, R. Drautz, T. Eckl, and G. Henkelman, Oxygen Activity and Peroxide Formation as Charge Compensation Mechanisms in Li₂MnO₃, J. Mater. Chem. A 5, 15183-15190 (2017). DOI

161. L. Luo, Z. Duan, H. Li, J. Kim, G. Henkelman, and R. M. Crooks, Tunability of the Adsorbate Binding on Bimetallic Alloy Nanoparticles for Optimization of Catalytic Hydrogenation, J. Am. Chem. Soc. 139, 5538-5546 (2017). DOI

160. S. Seraj, P. Kunal, H. Li, G. Henkelman, S. M. Humphrey, and C. Werth, PdAu Alloy Nanoparticle Catalysts: Promising Candidates for Nitrite Reduction in Water, ACS Catal. 7, 3268-3276 (2017). DOI

159. K. Shin, L. Zhang, H. An, H. Ha, M. Yoo, H.-M. Lee, G. Henkelman, and H.-Y. Kim, Interface Engineering for a Rational Design of Poison-free Bimetallic CO Oxidation Catalysts, Nanoscale 9, 5244-5253 (2017). DOI

158. X. Lian, P. Xiao, R. Liu, and G. Henkelman, Communication: Calculations of the (2 x 1)-O reconstruction kinetics on Cu(110), J. Chem. Phys. 146, 111101 (2017). DOI

157. G. Henkelman, Atomistic Simulations of Activated Processes in Materials, Annu. Rev. Mater. Res. 47, 199-216 (2017). DOI

156. X. Lian, P. Xiao, R. Liu, G. Henkelman, Calculations of oxygen adsorption-induced surface reconstruction and oxide formation on Cu(100), Chem. Mater. 29, 1472-1484 (2017). DOI

2016

155. B. Corona, M. Howard, L. Zhang, and G. Henkelman, Computational Screening of Core-Shell Nanoparticles for the Hydrogen Evolution and Oxygen Reduction Reactions, J. Chem. Phys. 145, 244708 (2016). DOI

154. D. H. Youn, S. Stauffer, P. Xiao, H. Park, Y. Nam, G. Henkelman, A. Heller, C. B. Mullins, Simple Synthesis of Nanocrystalline Tin Sulfide/N-Doped Reduced Graphene Oxide Composites as Lithium Ion Battery Anodes, ACS Nano 10, 10778-10788 (2016). DOI

153. M. S. Azzaro, M. C. Babin, S. K. Stauffer, G. Henkelman, and S. T. Roberts, Can Exciton-delocalizing Ligands Facilitate Hot Hole Transfer from Semiconductor Nanocrystals?, J. Phys. Chem. C 120, 28224-28234 (2016). DOI

152. Z.-Y. Li, X. Li, J.-G. Cheng, L. G. Marshall, X.-Y. Li, A. M. dos Santos, W.-G. Yang, J. J. Wu, J.-F. Lin, G. Henkelman, T. Okada, Y. Uwatoko, H. B. Cao, H. D. Zhou, J. B. Goodenough, J.-S. Zhou, Anomalous bulk modulus in vanadate spinels, Phys. Rev. B 94, 165159 (2016). DOI

151. W. Guo, Z. Duan, O. Mabayoje, W. D. Chemelewski, P. Xiao, and G. Henkelman, Y.-H. Zhang, C. B. Mullins, Improved Charge Carrier Transport of Hydrogen-Treated Copper Tungstate: Photoelectrochemical and Computational Study, J. Electrochem. Soc. 163, H970-H975 (2016). DOI

150. L. Luo, L. Zhang, Z. Duan, A. Lapp, G. Henkelman, R. M. Crooks, Efficient CO Oxidation Using Dendrimer-Encapsulated Pt Nanoparticles Activated with <2% Cu Surface Atoms, ACS Nano 10, 8760-8769 (2016). DOI

149. X. Lian, P. Xiao, S.-C. Yang, R. Liu, and G. Henkelman, Calculations of Oxide Formation on Low-Index Cu Surfaces, J. Chem. Phys. 145, 044711 (2016). DOI

148. A. Llordes, Y. Wang, P. Xiao, T. Lee, A. Fernandez-Martinez, A. Poulain, G. Henkelman, D. Milliron, Linear topology in amorphous metal oxide electrochromic networks obtained via low-temperature solution processing, Nature Mater. 15, 1267 (2016). DOI

147. R. Soler-Crespo, W. Gao, P. Xiao, W. Wei, J. Paci, G. Henkelman, and H. Espinosa, Engineering the Mechanical Properties of Monolayer Graphene Oxide at the Atomic Level, J. Phys. Chem. Lett. 7, 2702-2707 (2016). DOI

146. P. Kunal, H. Li, B. L. Dewing, L. Zhang, K. Jarvis, G. Henkelman, and S. M. Humphrey, Microwave-Assisted Synthesis of PdAu Alloy Nanoparticles: A Combined Experimental and Theoretical Assessment of Synthetic and Compositional Effects upon Catalytic Reactivity, ACS Catal. 6, 4882-4893 (2016). DOI

145. M. Gammage, S. Stauffer, G. Henkelman, M. Becker, J. Keto, and D. Kovar, Ethylene binding to Au/Cu alloy nanoparticles, Surf. Sci. 653, 66-70 (2016). DOI

144. Z. Duan, Y. Li, J. Timoshenko, S. T. Chill, R. M. Anderson, D. F. Yancey, A. I. Frenkel, R. M. Crooks, and G. Henkelman, Combined theoretical and experimental EXAFS study of the structure and dynamics of Au₁₄₇ nanoparticles, Catal. Sci. Technol. 6, 6879-6885 (2016). DOI

143. Y. Li, R. M. Anderson, Z. Duan, S. Chill, R. M. Crooks, G. Henkelman, A. I. Frenkel, Thermal Properties of Size-selective Nanoparticles: Effect of the Particle Size on Einstein Temperature, J. Phys.: Conf. Ser. 712, 012063 (2016). DOI

142. B. Liu, Z. Zhao, G. Henkelman, W. Song, Computational Design of a CeO₂-Supported Pd-based Bimetallic Nanorod for CO Oxidation, J. Phys. Chem. C 120, 5557-5564 (2016). DOI

141. L. Zhang, P. Xiao, L. Shi , G. Henkelman, J. B. Goodenough, J.-S. Zhou, Localized Mg-Vacancy States in the Thermoelectric Material Mg_2-δSi_0.4Sn_0.6, J. Appl. Phys. 119, 085104 (2016). DOI

140. G. Henkelman and P. J. Feibelman, H-Bonding of an NH₃ Gas Molecule to H₂O/Pt(111) - A Barrier-Free Path, J. Chem. Phys. 144, 054701 (2016). DOI

139. Z. Duan and G. Henkelman, O₂ Activation at the Au/MgO(001) Interface Boundary Facilitates CO Oxidation, Phys. Chem. Chem. Phys. 18, 5486 (2016). DOI

138. C. Zu, A. Dolocan, P. Xiao, S. Stauffer, G. Henkelman and A. Manthiram, Breaking Down the Crystallinity: The Path for Advanced Lithium Batteries, Adv. Energy Mater. 6, 1501933 (2016). DOI

137. J. Duncan, A. Harjunmaa, R. Terrell, R. Drautz, G. Henkelman, and J. Rogal, Collective Atomic Displacements During Complex Phase Boundary Migration in Solid-Solid Phase Transformations, Phys. Rev. Lett. 116, 035701 (2016). DOI

136. O. Sharia and G. Henkelman, Analytic Dynamical Corrections to Transition State Theory, New J. Phys. 18, 013023 (2016). DOI

2015

135. P. Xiao, J. Duncan, L. Zhang, and G. Henkelman, Ridge-Based Bias Potentials to Accelerate Molecular Dynamics, J. Chem. Phys. 143, 244104 (2015). DOI

134. R. M. Anderson, L. Zhang, D. Wu, S. R. Brankovic, G. Henkelman, and R. M. Crooks, A Theoretical and Experimental In-Situ Electrochemical Infrared Spectroscopy Study of Adsorbed CO on Pt Dendrimer-Encapsulated Nanoparticles, J. Electrochem. Soc. 163, H3061 (2015). DOI

133. L. Zhang, S. Chill, and G. Henkelman, Distributed Replica Dynamics, J. Chem. Phys. 143, 174112 (2015). DOI

132. B. A. J. Lechner, Y. Kim, P. J. Feibelman, G. Henkelman, H. Kang, and M. Salmeron, Solvation and Reaction of Ammonia in Molecularly Thin Water Films, J. Phys. Chem. C 119, 23052-23058 (2015). DOI

131. W.-Y. Yu, L. Zhang, G. M. Mullen, G. Henkelman, and C. B. Mullins, Effect of Annealing in Oxygen on Alloy Structures of Pd-Au Bimetallic Model Catalysts, Phys. Chem. Chem. Phys. 17, 20588-20596 (2015). DOI

130. L. Luo, L. Zhang, G. Henkelman, and R. M. Crooks, Unusual Activity Trend for CO Oxidation on Pd_xAu_140-x@Pt Core@Shell Nanoparticle Electrocatalysts, J. Phys. Chem. Lett. 6, 2562-2568 (2015). DOI

129. H. Fu, Z. Duan, and G. Henkelman, Computational Study of Structure and Reactivity of Oligomeric Vanadia Clusters Supported on Anatase and Rutile TiO₂ Surfaces, J. Phys. Chem. C 119, 15160-15167 (2015). DOI

128. R. Bhandari, R. M. Anderson, S. Stauffer, A. G. Dylla, G. Henkelman, K. J. Stevenson, and R. M. Crooks, Electrochemical Activity of Dendrimer-Stabilized Sn Nanoparticles for Lithium Alloying Reactions, Langmuir 31, 6570-6576 (2015). DOI

127. P. Xiao, J. Song, L. Wang, J. B. Goodenough, and G. Henkelman, Theoretical Study of the Structural Evolution of a Na₂FeMn(CN)₆ Cathode upon Na Intercalation, Chem. Mater. 27, 3763-3768 (2015). DOI

126. W.-Y. Yu, L. Zhang, G. Mullen, G. Henkelman, and C. B. Mullins, Oxygen Activation and Reaction on Pd-Au Bimetallic Surfaces, J. Phys. Chem. C 119, 11754-11762 (2015). DOI

125. R. M. Anderson, D. F. Yancey, L. Zhang, S. T. Chill, G. Henkelman, and R. M. Crooks, A Theoretical and Experimental Approach for Correlating Nanoparticle Structure and Electrocatalytic Activity, Acc. Chem. Res. 48, 1351-1357 (2015). DOI

124. L. Zhang, P. Xiao, L. Shi, G. Henkelman, J. B. Goodenough and J. Zhou, Suppressing the Bipolar Contribution to the Thermoelectric Properties of Mg₂Si_0.4Sn_0.6 by Ge Substitution, J. Appl. Phys. 117, 155103 (2015). DOI

123. S. T. Chill, R. M. Anderson, D. F. Yancey, A. I. Frenkel, R. M. Crooks, and G. Henkelman, Probing the Limits of Conventional Extended X-Ray Absorption Fine Structure Analysis Using Thiolated Au Nanoparticles, ACS Nano 9, 4036-4042 (2015). DOI

122. L. Zhang, R. M. Anderson, R. M. Crooks, and G. Henkelman, Correlating Structure and Function of Metal Nanoparticles for Catalysis, Surf. Sci. 640, 65-72 (2015). DOI

121. J. Song, L. Wang, Y. Lu, J. Liu, B. Guo, P. Xiao, J.-J. Lee, X.-Q. Yang, G. Henkelman, and J. B. Goodenough, Removal of Interstitial H₂O in Hexacyanometallates for a Superior Cathode of a Sodium-Ion Battery, J. Am. Chem. Soc. 137, 2658-2664 (2015). DOI

120. Z. Duan and G. Henkelman, CO Oxidation at the Au/TiO₂ Boundary: The Role of the Au/Ti_5c Site, ACS Catal. 5, 1589-1595 (2015). DOI

119. G. M. Mullen, L. Zhang, E. J. Evans Jr., T. Yan, G. Henkelman, and C. B. Mullins, Control of selectivity in allylic alcohol oxidation on gold surfaces: The role of oxygen adatoms and hydroxyl species, Phys. Chem. Chem. Phys. 17, 4730-4738 (2015). DOI

118. L. Zhang and G. Henkelman, Computational design of alloy-core@shell metal nanoparticle catalysts, ACS Catal. 5, 655-660 (2015). DOI

2014

117. S. T. Chill, J. Stevenson, V. Ruhle, C. Shang, P. Xiao, J. Farrell, D. Wales, and G. Henkelman, Benchmarks for characterization of minima, transition states and pathways in atomic systems, J. Chem. Theory Comput. 10, 5476-5482 (2014). DOI

116. S. García, L. Zhang, G. W. Piburn, G. Henkelman, and S. M. Humphrey, Microwave Synthesis of Classically Immiscible Rhodium-Silver and Rhodium-Gold Alloy Nanoparticles: Highly Active Hydrogenation Catalysts, ACS Nano 8, 11512-11521 (2014). DOI

115. P. Xiao and Q. Wu and G. Henkelman, Basin constrained κ-dimer method for saddle point finding, J. Chem. Phys. 141, 164111 (2014). DOI

114. P. Li, G. Henkelman J. A. Keith, and J. K. Johnson, Elucidation of aqueous solvent mediated hydrogen transfer reactions by ab initio molecular dynamics and nudged elastic band studies of NaBH₄ hydrolysis, J. Phys. Chem. C 118, 21385-21399 (2014). DOI

113. Z. Duan and G. Henkelman, CO oxidation on the Pd(111) surface, ACS Catal. 4, 3435-3443 (2014). DOI

112. M. Garvey, J. Kestell, R. Abuflaha, D. Bennett, G. Henkelman, and W. Tysoe, Understanding and controlling the 1,4-phenylene diisocyanide-gold oligomer formation pathways, J. Phys. Chem. C 118, 20899-20907 (2014). DOI

111. O. Sharia, J. Holzgrafe, N. Park, and G. Henkelman, Rare event molecular dynamics simulations of plasma induced surface ablation, J. Chem. Phys. 141, 074706 (2014). DOI

110. M. V. Pachuilo, F. Stefani, L. L. Raja, R. D. Bengtson, G. A. Henkelman, A. C. Tas, W. M. Kriven, and S. K Sinha, Development of a gas-fed plasma source for pulsed high-density plasma/material interaction studies, IEEE Trans. Plasma Sci. 42 3245-3252 (2014). DOI

109. S. T. Chill and G. Henkelman, Molecular dynamics saddle search adaptive kinetic Monte Carlo, J. Chem. Phys. 140, 214110 (2014). DOI

108. M. Xu, P. Xiao, S. Stauffer, J. Song, G. Henkelman, and J. B. Goodenough, Theoretical and experimental study of vanadium-based fluorophosphates cathodes for rechargeable batteries, Chem. Mater. 26, 3089-3097 (2014). DOI

107. J. Duncan, Q. Wu, K. Promislow, and G. Henkelman, Biased gradient squared descent saddle point finding method, J. Chem. Phys. 140, 194102 (2014). DOI

106. W. Gao, P. Xiao, G. Henkelman, K. M. Liechti, and R. Huang, Interfacial adhesion between graphene and silicon dioxide by density functional theory with van der Waals corrections, J. Phys. D: Appl. Phys. 47, 255301 (2014). DOI

105. P. Xiao, D. Sheppard, J. Rogal, and G. Henkelman, Solid-state dimer method for calculating solid-solid phase transitions, J. Chem. Phys. 140, 174104 (2014). DOI

104. S. T. Chill, M. Welborn, R. Terrell, L. Zhang, J.-C. Berthet, A. Pedersen, H. Jónsson, and G. Henkelman, EON: Software for long time simulations of atomic scale systems, Model. Simul. Mater. Sci. Eng. 22, 055002 (2014). DOI

103. G. M. Mullen, L. Zhang, E. J. Evans Jr., T. Yan, G. Henkelman, and C. B. Mullins, Oxygen and hydroxyl species induce multiple reaction pathways for the partial oxidation of allyl alcohol over Au(111), J. Am. Chem. Soc. 136, 6489-6498 (2014). DOI

102. N. Sai, K. Leung, J. Zador, and G. Henkelman, First principles study of photo-oxidation degradation mechanisms in P3HT for organic solar cells, Phys. Chem. Chem. Phys. 16, 8092-8099 (2014). DOI

101. Y. Zeng, P. Xiao, and G. Henkelman, Unification of algorithms for minimum mode optimization, J. Chem. Phys. 140, 044115 (2014). DOI

100. S. Murugesan, O. A. Quintero, B. P. Chou, P. Xiao, K.-S. Park, J. W. Hall, R. A. Jones, G. Henkelman, J. B. Goodenough, and K. J. Stevenson, Wide electrochemical window ionic salt for use in electropositive metal electrodeposition and solid state Li-ion batteries, J. Mater. Chem. A 2, 2194-2201 (2014). DOI

2013

99. H.-Y. Kim and G. Henkelman, CO adsorption-driven surface segregation of Pd on Au/Pd bimetallic surfaces: Role of defects and effect on CO oxidation, ACS Catal. 3, 2541-2546 (2013). DOI

98. R. M. Anderson, L. Zhang, J. A. Loussaert, A. I. Frenkel, G. Henkelman, and R. M. Crooks, An experimental and theoretical investigation of the inversion of Pd@Pt core@shell dendrimer-encapsulated nanoparticles, ACS Nano 7, 9345-9353 (2013). DOI

97. P. Xiao, J.-G. Cheng, J.-S. Zhou, J. B. Goodenough, and G. Henkelman, Mechanism of the CaIrO₃ post-perovskite phase transition under pressure, Phys. Rev. B 88, 144102 (2013). DOI

96. L. Zhang, R. Iyyamperumal, D. F. Yancey, R. M. Crooks, and G. Henkelman, Design of Pt-shell nanoparticles with alloy cores for the oxygen reduction reaction, ACS Nano 7, 9168-9172 (2013). DOI

95. L. Zhang, H.-Y. Kim, and G. Henkelman, CO oxidation at the Au-Cu interface of bimetallic nanoclusters supported on CeO₂(111), J. Phys. Chem. Lett. 4, 2943-2947 (2013). DOI

94. J. Wu, G. K. P. Dathar, C. Sun, M. G. Theivanayagam, D. Applestone, A. G. Dylla, A. Manthiram, G. Henkelman, J. B. Goodenough, and K. J. Stevenson, In situ Raman spectroscopy of LiFePO₄: Size and morphology dependence during charge and self-discharge, Nanotechnology 24, 424009 (2013). DOI

93. N. Membreno, P. Xiao, K.-S. Park, J. B. Goodenough, G. Henkelman, and K. J. Stevenson, In situ Raman study of phase stability of α-Li₃V₂(PO₄)₃ upon thermal and laser heating, J. Phys. Chem. C 117, 11994-12002 (2013). DOI

92. D. F. Yancey, S. T. Chill, L. Zhang, A. I. Frenkel, G. Henkelman, and R. M. Crooks, A theoretical and experimental examination of systematic ligand-induced disorder in Au dendrimer-encapsulated nanoparticles, Chem. Sci. 4, 2912-2921 (2013). DOI

91. R. Iyyamperumal, L. Zhang, G. Henkelman, and R. M. Crooks, Efficient electrocatalytic oxidation of formic acid using Au@Pt dendrimer-encapsulated nanoparticles, J. Am. Chem. Soc. 135, 5521-5524 (2013). DOI

90. Y. Liao, K.-S. Park, P. Xiao, G. Henkelman, L. Weishan, J. B. Goodenough, Sodium intercalation behavior of layered Na_xNbS₂ (0≤x≤1), Chem. Mater. 25, 1699-1705 (2013). DOI

89. Z. D. Pozun, S. E. Rodenbusch, E. Keller, K. Tran, W. Tang, K. J. Stevenson, and G. Henkelman, A systematic investigation of p-nitrophenol reduction by bimetallic dendrimer encapsulated nanoparticles, J. Phys. Chem. C 117, 7598-7604 (2013). DOI

88. R. Galhenage, H. Yan, S. Tenney, H.-Y. Park, G. Henkelman, P. Albrecht, D. Mullins, and D. Chen, Understanding the nucleation and growth of metals on TiO₂: Co compared to Au, Ni and Pt, J. Phys. Chem. C 117, 7191-7201 (2013). DOI

87. M. Pan, A. J. Brush, Z. D. Pozun, H.-C. Ham, W.-Y. Yu, G. Henkelman, G. S. Hwang, and C. B. Mullins, Model studies of heterogeneous catalytic hydrogenation reactions with gold, Chem. Soc. Rev. 42, 5002-5013 (2013). DOI

86. A. G. Dylla, G. Henkelman, and K. J. Stevenson, Lithium insertion in nanostructured TiO₂(B) architectures, Acc. Chem. Res. 46, 1104-1112 (2013). DOI

85. H.-Y. Kim and G. Henkelman, CO oxidation at the interface of Au nanoclusters and the stepped-CeO₂(111) surface by the Mars-van Krevelen mechanism, J. Phys. Chem. Lett. 4, 216-221 (2013). DOI

2012

84. P. Xiao, Z. Q. Deng, A. Manthiram, and G. Henkelman, Calculations of oxygen stability in lithium rich cathodes, J. Phys. Chem. C 116, 23201-23204 (2012). DOI

83. S. Gudmundsdóttir, W. Tang, G. Henkelman, H. Jónsson, and E. Skúlason, Local density of states analysis using Bader decomposition for N₂ and CO₂ adsorbed on Pt(110)-(1x2) electrodes, J. Chem. Phys. 137, 164705 (2012). DOI

82. L. Zhang and G. Henkelman, Tuning the oxygen reduction activity of Pd shell nanoparticles with random alloy cores, J. Phys. Chem. C 116, 20860-20865 (2012). DOI

81. P. Xiao and G. Henkelman, Communication: From graphite to diamond: Reaction pathways of the phase transition, J. Chem. Phys. 137, 101101 (2012). DOI

80. H.-Y. Kim and G. Henkelman, CO oxidation at the interface between doped-CeO₂ and supported Au nanoparticles, J. Phys. Chem. Lett. 3, 2194-2199 (2012). DOI

79. K.-S. Park, P. Xiao, S.-Y. Kim, A. Dylla, Y.-M. Choi, G. Henkelman, K. J. Stevenson, and J. B. Goodenough, Enhanced charge-transfer kinetics by anion surface modification of LiFePO₄, Chem. Mater. 24, 3212-3218 (2012). DOI

78. A. G. Dylla, P. Xiao, G. Henkelman, and K. J. Stevenson, Morphological dependence of lithium insertion in nanocrystalline TiO₂(B) nanoparticles and nanosheets, J. Phys. Chem. Lett. 3, 2015-2019 (2012). DOI

77. M. Pan, Z. D. Pozun, W.-Y. Yu, G. Henkelman, and C. B. Mullins, Structure revealing H/D exchange with co-adsorbed hydrogen and water on gold, J. Phys. Chem. Lett. 3, 1894-1899 (2012). DOI

76. R. Terrell, M. Welborn, S. T. Chill, and G. Henkelman, Database of atomistic reaction mechanisms with application to kinetic Monte Carlo, J. Chem. Phys. 137, 014105 (2012). DOI

75. M. Pan, Z. D. Pozun, A. J. Brush, G. Henkelman, and C. B. Mullins, Low-temperature chemoselective gold-surface-mediated hydrogenation of acetone and propionaldehyde, ChemCatChem 4, 1241-1244 (2012). DOI

74. Z. D. Pozun, K. Hansen, D. Sheppard, M. Rupp, K.-R. Müller, and G. Henkelman, Optimizing transition states via kernel-based machine learning, J. Chem. Phys. 136, 174101 (2012). DOI

73. H.-Y. Kim, J.-N. Park, G. Henkelman, and J.-M. Kim, Design of highly-nanodispersed Pd-MgO/SiO₂ composite catalyst with multifunctional activity for CH₄ reforming ChemSusChem 5, 1474-1481 (2012). DOI

72. E. Carino, H.-Y. Kim, G. Henkelman, and R. M. Crooks, Site-selective Cu deposition on Pt dendrimer-encapsulated nanoparticles: Correlation of theory and experiment, J. Am. Chem. Soc. 134, 4153-4162 (2012). DOI

71. D. F. Yancey, L. Zhang, R. M. Crooks, and G. Henkelman, Au@Pt dendrimer encapsulated nanoparticles as model electrocatalysts for comparison of experiment and theory, Chem. Sci. 3, 1033-1040 (2012). DOI

70. D. Sheppard, P. Xiao, W. Chemelewski, D. D. Johnson, and G. Henkelman, A generalized solid-state nudged elastic band method, J. Chem. Phys. 136, 074103 (2012). DOI

69. H.-Y. Kim, H.-M. Lee, and G. Henkelman, CO oxidation mechanism on CeO₂ supported Au nanoparticles, J. Am. Chem. Soc. 134, 1560-1570 (2012). DOI

2011

68. J.-H. Ryu, S.-S. Han, D.-H. Kim, G. Henkelman, and H.-M. Lee, Ligand-induced structural evolution of Pt₅₅ nanoparticles: Amine versus thiol, ACS Nano 5, 8515-8522 (2011). DOI

67. N. V. Shestopalov, G. Henkelman, G. J. Rodin, Guided self-assembly of electrostatic binary monolayers via isothermal-isobaric control, J. Chem. Phys. 135, 154501 (2011). DOI

66. G. K. P. Dathar, D. Sheppard, K. J. Stevenson and G. Henkelman, Calculations of Li ion diffusion in olivine phosphates, Chem. Mater. 23, 4032-4037 (2011). DOI

65. D. W. Flaherty, W.-Y. Yu, Z. D. Pozun, G. Henkelman, and C. B. Mullins, Mechanism for the water-gas shift reaction on monofunctional platinum and cause of catalyst deactivation, J. Catal. 282, 278-288 (2011). DOI

64. M. Welborn, W. Tang. J. Ryu, V. Petkov, and G. Henkelman, A combined density functional and x-ray diffraction study of Pt nanoparticle structure, J. Chem. Phys. 135, 014503 (2011). DOI

63. Y. Lu, J. B. Goodenough, G. K. P. Dathar, G. Henkelman, J. Wu, and K. J. Stevenson, Behavior of Li guest in KNb₅O₁₃ host with one-dimensional tunnels and multiple interstitial sites, Chem. Mater. 23, 3210-3216 (2011). DOI

62. Z. D. Pozun and G. Henkelman, Hybrid density functional theory band structure engineering in hematite, J. Chem. Phys. 134, 224706 (2011). DOI

61. W. Tang, L. Zhang, and G. Henkelman, Catalytic activity of Pd/Cu random alloy nanoparticles for oxygen reduction, J. Phys. Chem. Lett. 2, 1328-1331 (2011). DOI [Erratum]

60. C.-Y. Lu and G. Henkelman, Role of geometric relaxation in oxygen binding to metal nanoparticles, J. Phys. Chem. Lett. 2, 1237-1240 (2011). DOI

59. J. A. Rasmussen, G. Henkelman, and B. Hammer, Pyrene: Hydrogenation, hydrogen evolution, and π-band model, J. Chem. Phys. 134, 164703 (2011). DOI

58. Z. D. Pozun, K. Tran, A. Shi, R. H. Smith, and G. Henkelman, Why silver nanoparticles are effective for olefin/paraffin separations, J. Phys. Chem. C 115, 1811-1818 (2011). DOI

57. D. Sheppard and G. Henkelman, Paths to which the nudged elastic band converges, J. Comput. Chem. 32, 1769-1771 (2011). [Comment on J. Comput. Chem. 31, 2526, (2010) and J. Comput. Chem. 31, 2510, (2010); summary of code changes] DOI

56. B. C. Norris, D. G. Sheppard, G. Henkelman, and C. W. Bielawski, Kinetic and thermodynamic evaluation of the reversible N-heterocyclic carbene-isothiocyanate coupling reaction: Applications in latent catalysis, J. Org. Chem. 76, 301-304 (2011). DOI

2010

55. C.-Y. Lu, D. E. Makarov, and G. Henkelman, Communication: κ-dynamics—An exact method for accelerating rare event classical molecular dynamics, J. Chem. Phys. 133, 201101 (2010). DOI

54. L. Xu and G. Henkelman, Calculations of Li adsorption and diffusion on MgO(100) in comparison to Ca, Phys. Rev. B 82, 115407 (2010). DOI

53. Z. D. Pozun and G. Henkelman, A Model to optimize the selectivity of gas separation in membranes, J. Membr. Sci. 364, 9-16 (2010). DOI

52. D. Sheppard, G. Henkelman, and O. A. von Lilienfeld, Alchemical derivatives of reaction energetics, J. Chem. Phys. 133, 084104 (2010). DOI

2009

51. L. Xu, D. Mei, and G. Henkelman, Adaptive kinetic Monte Carlo simulation of methanol decomposition on Cu(100), J. Chem. Phys. 131, 244520 (2009). DOI

50. N. S. Froemming and G. Henkelman, Optimizing core-shell nanoparticle catalysts with a genetic algorithm, J. Chem. Phys. 131, 234103 (2009). DOI

49. H. Kölpin, D. Music, G. Henkelman, and J. M. Schneider, Phase stability of AlYB₁₄ sputtered thin films, J. Phys.: Condens. Matter 21, 355006 (2009). DOI

48. R. E. Palacios, W.-S. Chang, J. K. Grey, Y.-L. Chang, W. Miller, C.-Y. Lu, G. Henkelman, D. Zepeda, J. Ferraris, and P. Barbara, Detailed single-molecule spectroelectrochemical studies of the oxidation of coonjugated polymers, J. Phys. Chem. B 113, 14619-14628 (2009). DOI

47. B. M. Dickson, D. E. Makarov, and G. Henkelman, Pitfalls of choosing an order parameter for rare event calculations, J. Chem. Phys. 131, 074108 (2009). DOI

46. A. Pedersen, G Henkelman, J. Schiøtz, and H. Jónsson, Long time scale simulation of a grain boundary in copper, New J. Phys. 11, 073034 (2009). DOI

45. N. Shestopalov, T. Powell, G Henkelman, and G. Rodin, Optimal control of electrostatic self-assembly of binary monolayers, New J. Phys. 11, 053014 (2009). DOI

44. D. Mei, L. Xu, and G. Henkelman, Potential energy surface of methanol decomposition on Cu(110), J. Phys. Chem. C 113, 4522-4537 (2009). DOI

43. W. Tang and G. Henkelman, Charge redistribution in core-shell nanoparticles to promote oxygen reduction, J. Chem. Phys. 130, 194504 (2009). DOI

42. J. A. Farmer, C. T. Campbell, L. Xu, and G. Henkelman, Defect sites and their distributions on MgO(100) by Li and Ca adsorption calorimetry, J. Am. Chem. Soc. 131, 3098-3103 (2009). DOI

41. Y. Kim, T. A. Kirichenko, N. Kong, G. Henkelman, and S. K. Banerjee, First-principles studies of small arsenic interstitial complexes in crystalline silicon, Phys. Rev. B 79, 075201 (2009). DOI

40. W. Tang, E. Sanville, and G. Henkelman, A grid-based Bader analysis algorithm without lattice bias, J. Phys.: Condens. Matter 21, 084204 (2009). DOI

2008

39. H. Kölpin, D. Music, G. Henkelman, J. M. Schneider, Phase stability and elastic properties of XMgB₁₄ studied by ab initio calculations (X=Al, Ge, Si, C, Mg, Sc, Ti, V, Zr, Nb, Ta, Hf), Phys. Rev. B 78, 054122 (2008). DOI

38. L. Xu and G. Henkelman, Adaptive kinetic Monte Carlo for first-principles accelerated dynamics, J. Chem. Phys. 129, 114104 (2008). DOI

37. R. A. Ojifinni, J. Gong, N. S. Froemming, D. W. Flaherty, M. Pan, G. Henkelman, and C. B. Mullins, Carbonate formation and decomposition on atomic oxygen pre-covered Au(111), J. Am. Chem. Soc. 130, 11250-11251 (2008). DOI

36. D. Mei, L. Xu, and G. Henkelman, Dimer saddle point searches to determine the reactivity of formate on Cu(111), J. Catal. 258, 44-51 (2008). DOI

35. S.-C. Li, Z. Zhang, D. Sheppard, B. D. Kay, J. M. White, Y. Du, I. Lyubinetsky, G. Henkelman, and Z. Dohnalek, Intrinsic diffusion of hydrogen on rutile TiO₂(110), J. Am. Chem. Soc. 130, 9080-9888 (2008). DOI

34. V. Petkov, N. Bedford, M. R. Knecht, M. G. Weir, R. M. Crooks, W. Tang, G. Henkelman and A. Frenkel, Periodicity and atomic ordering in nanosized particles of crystals, J. Phys. Chem. C 112, 8907-8911 (2008). DOI

33. R. A. Ojifinni, N. S. Froemming, J. Gong, M. Pan, T. Kim, J. M. White, G. Henkelman, and C. B. Mullins, Water enhanced low temperature CO oxidation and isotope effects on atomic oxygen covered Au(111), J. Am. Chem. Soc. 130, 6801-6812 (2008). DOI

32. L. Xu and G. Henkelman, Calculations of Ca adsorption on a MgO(100) surface: Determination of binding sites and growth mode, Phys. Rev. B 77, 205404 (2008). DOI

31. D. Sheppard, R. Terrell, and G. Henkelman, Optimization methods for finding minimum energy paths, J. Chem. Phys. 128, 134106 (2008). DOI

30. J. Zhu, J. A. Farmer, N. Ruzycki, L. Xu, C. T. Campbell and G. Henkelman, Calcium adsorption on MgO(100): Energetics, structure and role of defects, J. Am. Chem. Soc. 130, 2314-2322 (2008). DOI

29. G. Henkelman, Review of Mathematica 6.0, J. Am. Chem. Soc. 130, 775 (2008). DOI

2007 and earlier

28. L. Xu, C. T. Campbell, H. Jónsson, and G. Henkelman, Kinetic Monte Carlo simulations of Pd deposition and island growth on MgO(100), Surf. Sci. 601, 3133-3142 (2007). DOI

27. E. Sanville, S. D. Kenny, R. Smith, and G. Henkelman, Improved grid-based algorithm for Bader charge allocation, J. Comp. Chem. 28, 899-908 (2007). DOI

26. J. L. Fernández, J. M. White, Y. Sun, W. Tang, G. Henkelman, and A. J. Bard, Characterization and theory of electrocatalysts based on scanning electrochemical microscopy screening methods, Langmuir 22, 10426-10431 (2006). DOI

25. L. Xu, G. Henkelman, C. T. Campbell, and H. Jónsson, Pd diffusion on MgO(100): the role of defects and small cluster mobility, Surf. Sci. 600, 1351-1362 (2006). DOI

24. G. Henkelman, A. Arnaldsson, and H. Jónsson, Theoretical calculations of CH₄ and H₂ associative desorption from Ni(111): Could subsurface hydrogen play an important role?, J. Chem. Phys. 124, 044706 (2006). DOI

23. G. Henkelman, A. Arnaldsson, and H. Jónsson, A fast and robust algorithm for Bader decomposition of charge density, Comput. Mater. Sci. 36, 354-360 (2006). DOI

22. G. Henkelman, M. X. LaBute and C.-S. Tung, P. W. Fenimore and B. H. McMahon, Conformational dependence of a protein kinase phosphate transfer reaction, Proc. Natl. Acad. Sci. USA 102, 15347-15351 (2005). DOI

21. L. Xu, G. Henkelman, C. T. Campbell, and H. Jónsson, Small Pd clusters, up to the tetramer at least, are highly mobile on the MgO(100) surface, Phys. Rev. Lett. 95, 146103 (2005). DOI

20. G. Henkelman, B. P. Uberuaga, D. J. Harris, J. H. Harding, and N. L. Allan, MgO addimer diffusion on MgO(100): a comparison of ab initio and empirical models, Phys. Rev. B 72, 115437 (2005). DOI

19. B. P. Uberuaga, R. Smith, A. R. Cleave, G. Henkelman, R. W. Grimes, A. F. Voter, and K. E. Sickafus, Dynamical simulations of radiation damage and defect mobility in MgO, Phys. Rev. B 71, 104102 (2005). DOI

18. B. P. Uberuaga, R. Smith, A. R. Cleave, G. Henkelman, R. W. Grimes, A. F. Voter, and K. E. Sickafus, Exploring long-time response to radiation damage in MgO, Nucl. Instr. & Methods B 228, 260-273 (2005). DOI

17. R. A. Olsen, G. J. Kroes, G. Henkelman, A. Arnaldsson, and H. Jónsson, Comparison of methods for finding saddle points without knowledge of the final states, J. Chem. Phys. 121, 9776-9792 (2004). DOI

16. B. P. Uberuaga, R. Smith, A. R. Cleave, F. Montalenti, G. Henkelman, R. W. Grimes, A. F. Voter, and K. E. Sickafus, Structure and mobility of defects formed from collision cascades in MgO, Phys. Rev. Lett. 92, 115505 (2004). DOI

15. F. Gao, G. Henkelman, W. J. Weber, L. R. Corrales and H. Jónsson, Finding possible transition states of defects in silicon-carbide and alpha-iron using the dimer method, Nucl. Instr. & Methods B 202, 1-7 (2003). DOI

14. G. Henkelman and H. Jónsson, Multiple time scale simulations of metal crystal growth reveal importance of multi-atom surface processes, Phys. Rev. Lett. 90, 116101 (2003). DOI

13. G. Henkelman, and H. Jónsson, Long time scale simulations of Al(100) crystal growth, in Atomistic Aspects of Epitaxial Growth, Ed. M. Kotrla, 63-74 (Kluwer Academic, 2002).

12. B.P. Uberuaga, G. Henkelman, H. Jónsson, S. Dunham, W. Windl and R. Stumpf, Theoretical studies of self-diffusion and dopant clustering in semiconductors, Physica Status Solidi B 233, 24-30 (2002). DOI

11. G. Henkelman, B.P. Uberuaga, S. Dunham and H. Jónsson, Simulations of dopant clustering in silicon: Dimer calculations using DFT forces, 2nd International Conference on Computational Nanoscience and Nanotechnology, 144-147 (2002).

10. G. Henkelman, Methods for calculating rates of transitions with application to catalysis and crystal growth, Ph.D. Thesis from the University of Washington, 1-157 (2001).

9. G. Henkelman and H. Jónsson, Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table, J. Chem. Phys. 115, 9657-9666 (2001). DOI

8. G. Henkelman and H. Jónsson, Simulations of long time scale dynamics using the dimer method, Mat. Res. Soc. Symp. Proc. 677, AA8.1.1-9 (2001). DOI

7. P. Fastenko, S. T. Dunham, and G. Henkelman, Modeling of annealing of high concentration arsenic profiles, Mat. Res. Soc. Symp. Proc. 669, J5.10 (2001). DOI

6. G. Henkelman and H. Jónsson, Theoretical calculations of dissociative adsorption of CH₄ on an Ir(111) Surface, Phys. Rev. Lett. 86, 664-667 (2001). DOI

5. G. Henkelman, G. Jóhannesson, and H. Jónsson, Methods for finding saddle points and minimum energy paths, in Progress on Theoretical Chemistry and Physics, Ed. S. D. Schwartz, 269-300 (Kluwer Academic, 2000). DOI

4. G. Henkelman, B.P. Uberuaga, and H. Jónsson, A climbing image nudged elastic band method for finding saddle points and minimum energy paths, J. Chem. Phys. 113, 9901-9904 (2000). DOI

3. G. Henkelman and H. Jónsson, Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points, J. Chem. Phys. 113, 9978-9985 (2000). DOI [Erratum]

2. D.R. Beck, G. Henkelman, and R.O. Watts, Excited state dynamic-node diffusion Monte Carlo simulations, in Recent theoretical and experimental advances in hydrogen bonded clusters, Ed. S. S. Xantheas, 155-185 (Kluwer Academic, 2000).

1. G. Henkelman and H. Jónsson, A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives, J. Chem. Phys. 111, 7010-7022 (1999). DOI [Erratum]