2020
237.
Hydrogen Desorption from the Surface and Subsurface of Cobalt
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. (in press, 2020).
DOI
236.
H. Li, C. Yan, H. Guo, K. Shin, S. Humphrey, C. Werth, and G. Henkelman,
CuxIr1-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 (in press, 2020).
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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).
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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 TiOx 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 PdxIr(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).
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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).
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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),
Chem. Comm. 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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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 SnOx 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).
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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).
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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 IrOx 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).
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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).
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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).
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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).
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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).
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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 CeOx on a CoOx Electrocatalyst for the Oxygen Evolution Reaction,
ACS Catal. 8, 4257-4265 (2018).
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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 RuSex Nanoparticles for Rechargeable Air Cathodes,
Adv. Energy Mater. 8, 1702037 (2018).
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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).
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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, J. Zhou,
New mechanism for ferroelectricity in the perovskite Ca2-xMnxTi2O6 synthesized by spark plasma sintering,
J. Am. Chem. Soc. 140, 2214-2220 (2018).
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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).
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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).
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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).
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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).
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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).
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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).
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168.
C. Clementi and G. Henkelman
Preface: Special Topic on Reaction Pathways,
J. Chem. Phys. 147, 152401 (2017).
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167.
J. Lin, J.-M. Lim, D.-H. Youn, K. Kawashima, J.-H. Kim, Y. Liu, H. Guo, G. Henkelman, A. Heller, C. B. Mullins,
Self-Assembled Cu-Sn-S Nanotubes with High (De)Lithiation Performance,
ACS Nano 11, 10347-10356 (2017).
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166.
Y. Pei, Q. Chen, Y.-C. Xiao, L. Liu, C.-Y. Xu, L. Zhen, G. Henkelman, 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).
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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).
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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).
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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).
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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).
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161.
L. Luo, Z. Duan, H. Li, J. Kim, G. Henkelman, and R. M. Crooks,
Tunability of Adsorbate Binding on Bimetallic Alloy Nanoparticles for Optimization of Catalytic Hydrogenation,
J. Am. Chem. Soc. 139, 5538-5546 (2017).
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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).
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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).
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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).
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157.
G. Henkelman,
Atomistic Simulations of Activated Processes in Materials,
Annu. Rev. Mater. Res. 47, 199-216 (2017).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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 Mg2-δSi0.4Sn0.6,
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 PdxAu140-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 Mg2Si0.4Sn0.6 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/Ti5c 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 NaxNbS2 (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).
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43.
W. Tang and G. Henkelman,
Charge redistribution in core-shell nanoparticles to promote oxygen reduction,
J. Chem. Phys. 130, 194504 (2009).
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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]
