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Graeme A Henkelman, Ph.D. - Publications

Affiliations: 
2001 Chemistry University of Washington, Seattle, Seattle, WA 
 2004- Chemistry University of Texas at Austin, Austin, Texas, U.S.A. 
Area:
Physical Chemistry
Website:
https://cm.utexas.edu/component/cobalt/item/12-chemistry/122-henkelman-graeme-a?Itemid=1251
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215 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Wang W, Shi Y, Chai W, Kevin Tang KW, Pyatnitskiy I, Xie Y, Liu X, He W, Jeong J, Hsieh JC, Lozano AR, Artman B, Henkelman G, Chen B, Wang H. Ultrasound programmable hydrogen-bonded organic frameworks for sono-chemogenetics. Biorxiv : the Preprint Server For Biology. PMID 38106007 DOI: 10.1101/2023.12.08.570721  0.77
2021 Lu S, Nam H, Xiao P, Liu M, Guo Y, Bai Y, Cheng Z, Deng J, Li Y, Zhou H, Henkelman G, Fiete GA, Gao HJ, MacDonald AH, Zhang C, et al. PTCDA Molecular Monolayer on Pb Thin Films: An Unusual π-Electron Kondo System and Its Interplay with a Quantum-Confined Superconductor. Physical Review Letters. 127: 186805. PMID 34767397 DOI: 10.1103/PhysRevLett.127.186805  0.617
2020 Aslam MK, Seymour ID, Katyal N, Li S, Yang T, Bao SJ, Henkelman G, Xu M. Metal chalcogenide hollow polar bipyramid prisms as efficient sulfur hosts for Na-S batteries. Nature Communications. 11: 5242. PMID 33067473 DOI: 10.1038/s41467-020-19078-0  0.675
2020 Lu HC, Ghosh S, Katyal N, Lakhanpal VS, Gearba-Dolocan IR, Henkelman G, Milliron DJ. Synthesis and Dual-Mode Electrochromism of Anisotropic Monoclinic NbO Colloidal Nanoplatelets. Acs Nano. PMID 32806084 DOI: 10.1021/Acsnano.0C03283  0.313
2020 Chen Q, Pei Y, Chen H, Song Y, Zhen L, Xu CY, Xiao P, Henkelman G. Highly reversible oxygen redox in layered compounds enabled by surface polyanions. Nature Communications. 11: 3411. PMID 32641725 DOI: 10.1038/S41467-020-17126-3  0.683
2020 Li L, Li H, Seymour ID, Koziol L, Henkelman G. Pair-distribution-function guided optimization of fingerprints for atom-centered neural network potentials. The Journal of Chemical Physics. 152: 224102. PMID 32534535 DOI: 10.1063/5.0007391  0.709
2020 Xu J, Avellan A, Li H, Liu X, Noël V, Lou Z, Wang Y, Kaegi R, Henkelman G, Lowry GV. Sulfur Loading and Speciation Control the Hydrophobicity, Electron Transfer, Reactivity, and Selectivity of Sulfidized Nanoscale Zerovalent Iron. Advanced Materials (Deerfield Beach, Fla.). e1906910. PMID 32162726 DOI: 10.1002/Adma.201906910  0.344
2020 Xie ZL, Chai W, Kerns SA, Henkelman GA, Rose MJ. Bioinspired CNP Iron(II) Pincers Relevant to [Fe]-Hydrogenase (Hmd): Effect of Dicarbonyl versus Monocarbonyl Motifs in H Activation and Transfer Hydrogenation. Inorganic Chemistry. PMID 32017541 DOI: 10.1021/Acs.Inorgchem.9B03476  0.764
2020 Gamler JTL, Shin K, Ashberry HM, Chen Y, Bueno SLA, Tang Y, Henkelman G, Skrabalak SE. Intermetallic PdPb nanocubes with high selectivity for the 4-electron oxygen reduction reaction pathway. Nanoscale. PMID 31932821 DOI: 10.1039/C9Nr09759G  0.316
2020 Chen J, Li H, Pei Z, Huang Q, Yuan Z, Wang C, Liao X, Henkelman G, Chen Y, Wei L. Catalytic activity atlas of ternary Co–Fe–V metal oxides for the oxygen evolution reaction Journal of Materials Chemistry. 8: 15951-15961. DOI: 10.1039/D0Ta04088F  0.325
2020 Guo H, Trindell JA, Li H, Fernandez D, Humphrey SM, Henkelman G, Crooks RM. Testing the predictive power of theory for PdxIr(100−x) alloy nanoparticles for the oxygen reduction reaction Journal of Materials Chemistry A. 8: 8421-8429. DOI: 10.1039/C9Ta13711D  0.312
2020 Lee C, Shin K, Jung C, Choi P, Henkelman G, Lee HM. Atomically Embedded Ag via Electrodiffusion Boosts Oxygen Evolution of CoOOH Nanosheet Arrays Acs Catalysis. 10: 562-569. DOI: 10.1021/Acscatal.9B02249  0.342
2020 Duan Z, Henkelman G. Identification of Active Sites of Pure and Nitrogen-Doped Carbon Materials for Oxygen Reduction Reaction Using Constant-Potential Calculations Journal of Physical Chemistry C. 124: 12016-12023. DOI: 10.1021/Acs.Jpcc.0C03951  0.317
2020 Galyamova A, Shin K, Henkelman G, Crooks RM. Effect of TiOx Substrate Interactions on the Electrocatalytic Oxygen Reduction Reaction at Au Nanoparticles The Journal of Physical Chemistry C. 124: 10045-10056. DOI: 10.1021/Acs.Jpcc.0C02754  0.327
2020 Grundish NS, Seymour ID, Li Y, Sand J, Henkelman G, Delmas C, Goodenough JB. Structural and Electrochemical Consequences of Sodium in the Transition-Metal Layer of O′3-Na3Ni1.5TeO6 Chemistry of Materials. 32: 10035-10044. DOI: 10.1021/acs.chemmater.0c03248  0.651
2020 Pei Y, Chen Q, Wang M, Li B, Wang P, Henkelman G, Zhen L, Cao G, Xu C. Reviving reversible anion redox in 3d-transition-metal Li rich oxides by introducing surface defects Nano Energy. 71: 104644. DOI: 10.1016/J.Nanoen.2020.104644  0.353
2020 Boev AO, Fedotov SS, Abakumov AM, Stevenson KJ, Henkelman G, Aksyonov DA. The role of antisite defect pairs in surface reconstruction of layered AMO2 oxides: A DFT+U study Applied Surface Science. 147750. DOI: 10.1016/J.Apsusc.2020.147750  0.323
2020 Chai W, Kaliappan M, Haverty M, Thompson D, Henkelman G. Calculations of selective Si epitaxial growth Applied Surface Science. 514: 145888. DOI: 10.1016/J.Apsusc.2020.145888  0.763
2019 Lapp AS, Duan Z, Henkelman G, Crooks RM. Combined Experimental and Theoretical Study of the Structure of AuPt Nanoparticles Prepared by Galvanic Exchange. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 31804090 DOI: 10.1021/Acs.Langmuir.9B03192  0.338
2019 Guo H, Fang Z, Li H, Fernandez D, Henkelman G, Humphrey SM, Yu G. Rational Design of Rhodium-Iridium Alloy Nanoparticles as Highly Active Catalysts for Acidic Oxygen Evolution. Acs Nano. PMID 31668069 DOI: 10.1021/Acsnano.9B06244  0.393
2019 Griffith KJ, Seymour ID, Hope MA, Butala MM, Lamontagne LK, Preefer MB, Koçer CP, Henkelman G, Morris AJ, Cliffe MJ, Dutton SE, Grey CP. Ionic and Electronic Conduction in TiNbO. Journal of the American Chemical Society. PMID 31487157 DOI: 10.1021/Jacs.9B06669  0.707
2019 Lin J, Lim JM, Youn DH, Liu Y, Cai Y, Kawashima K, Kim JH, Peng DL, Guo H, Henkelman G, Heller A, Mullins CB. Cu4SnS4-Rich Nanomaterials for Thin-Film Lithium Batteries with Enhanced Conversion Reaction. Acs Nano. PMID 31449392 DOI: 10.1021/Acsnano.9B05029  0.746
2019 Zhao Q, Katyal N, Seymour ID, Henkelman G, Ma T. Vanadium (III) Acetylacetonate as an Efficient Soluble Catalyst for Li-O2 Battery. Angewandte Chemie (International Ed. in English). PMID 31298453 DOI: 10.1002/Anie.201907477  0.691
2019 Li L, Li X, Duan Z, Meyer RJ, Carr R, Raman S, Koziol L, Henkelman G. Adaptive kinetic Monte Carlo simulations of surface segregation in PdAu nanoparticles. Nanoscale. PMID 31116210 DOI: 10.1039/C9Nr01858A  0.457
2019 Zhou Z, Yuan Z, Li S, Li H, Chen J, Wang Y, Huang Q, Wang C, Karahan HE, Henkelman G, Liao X, Wei L, Chen Y. Big to Small: Ultrafine Mo C Particles Derived from Giant Polyoxomolybdate Clusters for Hydrogen Evolution Reaction. Small (Weinheim An Der Bergstrasse, Germany). e1900358. PMID 30735307 DOI: 10.1002/Smll.201900358  0.384
2019 Liu Y, Duan Z, Henkelman G. Computational design of CO-tolerant PtM anode electrocatalysts for proton-exchange membrane fuel cells. Physical Chemistry Chemical Physics : Pccp. PMID 30714589 DOI: 10.1039/C8Cp07086E  0.34
2019 Li H, Chai W, Henkelman G. Selectivity for ethanol partial oxidation: the unique chemistry of single-atom alloy catalysts on Au, Ag, and Cu(111) Journal of Materials Chemistry. 7: 23868-23877. DOI: 10.1039/C9Ta04572D  0.79
2019 Li H, Guo S, Shin K, Wong MS, Henkelman G. Design of a Pd–Au Nitrite Reduction Catalyst by Identifying and Optimizing Active Ensembles Acs Catalysis. 9: 7957-7966. DOI: 10.1021/Acscatal.9B02182  0.402
2019 Han S, Shin K, Henkelman G, Mullins CB. Selective Oxidation of Acetaldehyde to Acetic Acid on Pd–Au Bimetallic Model Catalysts Acs Catalysis. 9: 4360-4368. DOI: 10.1021/Acscatal.9B00079  0.301
2019 Evans EJ, Li H, Han S, Henkelman G, Mullins CB. Oxidative Cross-Esterification and Related Pathways of Co-Adsorbed Oxygen and Ethanol on Pd–Au Acs Catalysis. 9: 4516-4525. DOI: 10.1021/Acscatal.8B04820  0.352
2019 Guo H, Li H, Fernandez D, Willis S, Jarvis K, Henkelman G, Humphrey SM. Stabilizer-Free CuIr Alloy Nanoparticle Catalysts† Chemistry of Materials. 31: 10225-10235. DOI: 10.1021/Acs.Chemmater.9B04138  0.38
2019 Grundish NS, Seymour ID, Henkelman G, Goodenough JB. Electrochemical Properties of Three Li2Ni2TeO6 Structural Polymorphs Chemistry of Materials. 31: 9379-9388. DOI: 10.1021/Acs.Chemmater.9B02956  0.701
2019 Zhao Q, Katyal N, Seymour ID, Henkelman G, Ma T. Vanadium (III) Acetylacetonate as an Efficient Soluble Catalyst for Li‐O2 Battery Angewandte Chemie. DOI: 10.1002/Ange.201907477  0.662
2018 Gao H, Seymour ID, Xin S, Xue L, Henkelman G, Goodenough JB. NaMnZr(PO): A High-Voltage Cathode for Sodium Batteries. Journal of the American Chemical Society. PMID 30501177 DOI: 10.1021/Jacs.8B11388  0.705
2018 Duan Z, Timoshenko J, Kunal P, House SD, Wan H, Jarvis K, Bonifacio C, Yang JC, Crooks RM, Frenkel AI, Humphrey SM, Henkelman G. Structural characterization of heterogeneous RhAu nanoparticles from a microwave-assisted synthesis. Nanoscale. PMID 30480291 DOI: 10.1039/C8Nr04866E  0.312
2018 Duan Z, Henkelman G. Calculations of the pH-dependent onset potential for CO electro-oxidation on Au(111). Langmuir : the Acs Journal of Surfaces and Colloids. PMID 30462512 DOI: 10.1021/Acs.Langmuir.8B03644  0.344
2018 Li H, Shin K, Henkelman G. Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces. The Journal of Chemical Physics. 149: 174705. PMID 30408989 DOI: 10.1063/1.5053894  0.38
2018 Ostojic N, Duan Z, Galyamova A, Henkelman G, Crooks RM. Electrocatalytic Study of the Oxygen Reduction Reaction at Gold Nanoparticles in the Absence and Presence of Interactions with SnO Supports. Journal of the American Chemical Society. PMID 30351132 DOI: 10.1021/Jacs.8B08036  0.328
2018 Dunning SG, Nandra G, Conn AD, Chai W, Sikma RE, Lee JS, Kunal P, Reynolds Iii JE, Chang JS, Steiner A, Henkelman G, Humphrey SM. A MOF with cooperative phosphines that permits post-synthetic installation of open metal sites. Angewandte Chemie (International Ed. in English). PMID 29750858 DOI: 10.1002/Anie.201802402  0.776
2018 Lapp AS, Duan Z, Marcella N, Luo L, Genc A, Ringnalda J, Frenkel AI, Henkelman G, Crooks RM. Experimental and Theoretical Structural Investigation of AuPt Nanoparticles Synthesized Using a Direct Electrochemical Method. Journal of the American Chemical Society. PMID 29750512 DOI: 10.1021/Jacs.7B12306  0.36
2018 Hu L, Dai C, Lim JM, Chen Y, Lian X, Wang M, Li Y, Xiao P, Henkelman G, Xu M. A highly efficient double-hierarchical sulfur host for advanced lithium-sulfur batteries. Chemical Science. 9: 666-675. PMID 29629134 DOI: 10.1039/C7Sc03960C  0.779
2018 Liu Y, Li H, Cen W, Li J, Wang Z, Henkelman G. A computational study of supported Cu-based bimetallic nanoclusters for CO oxidation. Physical Chemistry Chemical Physics : Pccp. PMID 29488520 DOI: 10.1039/C7Cp08578H  0.363
2018 Li Z, Cho Y, Li X, Li X, Aimi A, Inaguma Y, Alonso JA, Fernandez-Diaz MT, Yan J, Downer MC, Henkelman G, Goodenough JB, Zhou J. New mechanism for ferroelectricity in the perovskite Ca2-xMnxTi2O6 synthesized by spark plasma sintering. Journal of the American Chemical Society. PMID 29334457 DOI: 10.1021/Jacs.7B11219  0.434
2018 Xiao P, Henkelman G. Kinetic Monte Carlo Study of Li Intercalation in LiFePO4. Acs Nano. 12: 844-851. PMID 29272576 DOI: 10.1021/Acsnano.7B08278  0.695
2018 Guo H, Li H, Jarvis K, Wan H, Kunal P, Dunning SG, Liu Y, Henkelman G, Humphrey SM. Microwave-Assisted Synthesis of Classically Immiscible Ag–Ir Alloy Nanoparticle Catalysts Acs Catalysis. 8: 11386-11397. DOI: 10.1021/Acscatal.8B02103  0.402
2018 Kim J, Shin K, Kawashima K, Youn DH, Lin J, Hong TE, Liu Y, Wygant BR, Wang J, Henkelman G, Mullins CB. Enhanced Activity Promoted by CeOx on a CoOx Electrocatalyst for the Oxygen Evolution Reaction Acs Catalysis. 8: 4257-4265. DOI: 10.1021/Acscatal.8B00820  0.313
2018 Duan Z, Henkelman G. Calculations of CO Oxidation over a Au/TiO2 Catalyst: A Study of Active Sites, Catalyst Deactivation, and Moisture Effects Acs Catalysis. DOI: 10.1021/Acscatal.7B03993  0.319
2018 Li H, Evans EJ, Mullins CB, Henkelman G. Ethanol Decomposition on Pd–Au Alloy Catalysts The Journal of Physical Chemistry C. 122: 22024-22032. DOI: 10.1021/Acs.Jpcc.8B08150  0.392
2018 Li H, Luo L, Kunal P, Bonifacio CS, Duan Z, Yang JC, Humphrey SM, Crooks RM, Henkelman G. Oxygen Reduction Reaction on Classically Immiscible Bimetallics: A Case Study of RhAu The Journal of Physical Chemistry C. 122: 2712-2716. DOI: 10.1021/Acs.Jpcc.7B10974  0.424
2018 Cho S, Yoon KR, Shin K, Jung J, Kim C, Cheong JY, Youn D, Song SW, Henkelman G, Kim I. Synergistic Coupling of Metallic Cobalt Nitride Nanofibers and IrOx Nanoparticle Catalysts for Stable Oxygen Evolution Chemistry of Materials. 30: 5941-5950. DOI: 10.1021/Acs.Chemmater.8B02061  0.311
2018 Li M, Curnan MT, Chi H, Li X, Henkelman G, Saidi WA, Yang JC. Probing Dynamic Processes of the Initial Stages of Cu(100) Surface Oxidation by in situ Environmental TEM and Multiscale Simulations Microscopy and Microanalysis. 24: 262-263. DOI: 10.1017/S1431927618001800  0.402
2018 Lucci FR, Zhang L, Thuening T, Uhlman MB, Schilling AC, Henkelman G, Charles H. Sykes E. The effect of single pd atoms on the energetics of recombinative O2 desorption from Au(111) Surface Science. 677: 296-300. DOI: 10.1016/J.Susc.2018.08.001  0.394
2018 Dai C, Hu L, Li X, Xu Q, Wang R, Liu H, Chen H, Bao S, Chen Y, Henkelman G, Li CM, Xu M. Chinese knot-like electrode design for advanced Li-S batteries Nano Energy. 53: 354-361. DOI: 10.1016/J.Nanoen.2018.08.065  0.432
2018 Piburn GW, Li H, Kunal P, Henkelman G, Humphrey SM. Rapid Synthesis of Rhodium–Palladium Alloy Nanocatalysts Chemcatchem. 10: 329-333. DOI: 10.1002/Cctc.201701133  0.379
2018 Jang J, Lee E, Xiao P, Park K, Kim IY, Henkelman G, Hwang S, Kwon Y, Goodenough JB. Superior Oxygen Electrocatalysis on RuSe x Nanoparticles for Rechargeable Air Cathodes Advanced Energy Materials. 8: 1702037. DOI: 10.1002/Aenm.201702037  0.648
2018 Dai C, Lim J, Wang M, Hu L, Chen Y, Chen Z, Chen H, Bao S, Shen B, Li Y, Henkelman G, Xu M. Honeycomb-Like Spherical Cathode Host Constructed from Hollow Metallic and Polar Co9 S8 Tubules for Advanced Lithium-Sulfur Batteries Advanced Functional Materials. 28: 1704443. DOI: 10.1002/Adfm.201704443  0.71
2017 Evans EJ, Li H, Yu WY, Mullen GM, Henkelman G, Mullins CB. Mechanistic insights on ethanol dehydrogenation on Pd-Au model catalysts: a combined experimental and DFT study. Physical Chemistry Chemical Physics : Pccp. PMID 29115318 DOI: 10.1039/C7Cp05097F  0.355
2017 Barmak K, Liu J, Harlan L, Xiao P, Duncan J, Henkelman G. Transformation of topologically close-packed β-W to body-centered cubic α-W: Comparison of experiments and computations. The Journal of Chemical Physics. 147: 152709. PMID 29055319 DOI: 10.1063/1.4995261  0.772
2017 Lin J, Lim JM, Youn DH, Kawashima K, Kim JH, Liu Y, Guo H, Henkelman G, Heller A, Mullins CB. Self-Assembled Cu-Sn-S Nanotubes with High (De)Lithiation Performance. Acs Nano. PMID 28898580 DOI: 10.1021/Acsnano.7B05294  0.73
2017 Morrison LJ, Chai W, Rosenberg JA, Henkelman G, Brodbelt JS. Characterization of hydrogen bonding motifs in proteins: hydrogen elimination monitoring by ultraviolet photodissociation mass spectrometry. Physical Chemistry Chemical Physics : Pccp. PMID 28722742 DOI: 10.1039/C7Cp04073C  0.767
2017 Shin K, Zhang L, An H, Ha H, Yoo M, Lee HM, Henkelman G, Kim HY. Interface engineering for a rational design of poison-free bimetallic CO oxidation catalysts. Nanoscale. PMID 28397916 DOI: 10.1039/C7Nr01382E  0.392
2017 Luo L, Duan Z, Li H, Kim J, Henkelman G, Crooks RM. Tunability of the Adsorbate Binding on Bimetallic Alloy Nanoparticles for the Optimization of Catalytic Hydrogenation. Journal of the American Chemical Society. PMID 28387511 DOI: 10.1021/Jacs.7B01653  0.391
2017 Lian X, Xiao P, Liu R, Henkelman G. Communication: Calculations of the (2 × 1)-O reconstruction kinetics on Cu(110). The Journal of Chemical Physics. 146: 111101. PMID 28330350 DOI: 10.1063/1.4978578  0.654
2017 Henkelman G. Atomistic Simulations of Activated Processes in Materials Annual Review of Materials Research. 47: 199-216. DOI: 10.1146/Annurev-Matsci-071312-121616  0.34
2017 Marusczyk A, Albina J, Hammerschmidt T, Drautz R, Eckl T, Henkelman G. Oxygen activity and peroxide formation as charge compensation mechanisms in Li2MnO3 Journal of Materials Chemistry. 5: 15183-15190. DOI: 10.1039/C7Ta04164K  0.364
2017 Chen Q, Xiao P, Pei Y, Song Y, Xu C, Zhen L, Henkelman G. Structural transformations in Li2MnSiO4: evidence that a Li intercalation material can reversibly cycle through a disordered phase Journal of Materials Chemistry A. 5: 16722-16731. DOI: 10.1039/C7Ta03049E  0.657
2017 Seraj S, Kunal P, Li H, Henkelman G, Humphrey SM, Werth CJ. PdAu Alloy Nanoparticle Catalysts: Effective Candidates for Nitrite Reduction in Water Acs Catalysis. 7: 3268-3276. DOI: 10.1021/Acscatal.6B03647  0.405
2017 Li H, Henkelman GA. Dehydrogenation Selectivity of Ethanol on Close-Packed Transition Metal Surfaces: A Computational Study of Monometallic, Pd/Au, and Rh/Au Catalysts Journal of Physical Chemistry C. 121: 27504-27510. DOI: 10.1021/Acs.Jpcc.7B09953  0.411
2017 Lian X, Xiao P, Liu R, Henkelman G. Calculations of Oxygen Adsorption-Induced Surface Reconstruction and Oxide Formation on Cu(100) Chemistry of Materials. 29: 1472-1484. DOI: 10.1021/Acs.Chemmater.6B02722  0.681
2017 House SD, Bonifacio CS, Timoshenko J, Kunal P, Wan H, Duan Z, Li H, Yang JC, Frenkel AI, Humphrey SM, Crooks RM, Henkelman GA. Computationally Assisted STEM and EXAFS Characterization of Tunable Rh/Au and Rh/Ag Bimetallic Nanoparticle Catalysts Microscopy and Microanalysis. 23: 2030-2031. DOI: 10.1017/S1431927617010819  0.332
2017 Pei Y, Chen Q, Xiao Y, Liu L, Xu C, Zhen L, Henkelman G, Cao G. Understanding the phase transitions in spinel-layered-rock salt system: Criterion for the rational design of LLO/spinel nanocomposites Nano Energy. 40: 566-575. DOI: 10.1016/J.Nanoen.2017.08.054  0.331
2016 Corona B, Howard M, Zhang L, Henkelman G. Computational screening of core@shell nanoparticles for the hydrogen evolution and oxygen reduction reactions. The Journal of Chemical Physics. 145: 244708. PMID 28049326 DOI: 10.1063/1.4972579  0.416
2016 Youn DH, Stauffer SK, Xiao P, Park H, Nam Y, Dolocan A, Henkelman G, Heller A, Mullins CB. Simple Synthesis of Nanocrystalline Tin Sulfide/N-Doped Reduced Graphene Oxide Composites as Lithium Ion Battery Anodes. Acs Nano. 10: 10778-10788. PMID 28024327 DOI: 10.1021/Acsnano.6B04214  0.767
2016 Luo L, Zhang L, Duan Z, Lapp AS, Henkelman G, Crooks RM. Efficient CO Oxidation Using Dendrimer-Encapsulated Pt Nanoparticles Activated with <2% Cu Surface Atoms. Acs Nano. PMID 27585091 DOI: 10.1021/Acsnano.6B04448  0.415
2016 Llordés A, Wang Y, Fernandez-Martinez A, Xiao P, Lee T, Poulain A, Zandi O, Saez Cabezas CA, Henkelman G, Milliron DJ. Linear topology in amorphous metal oxide electrochromic networks obtained via low-temperature solution processing. Nature Materials. PMID 27548708 DOI: 10.1038/Nmat4734  0.666
2016 Lian X, Xiao P, Yang SC, Liu R, Henkelman G. Calculations of oxide formation on low-index Cu surfaces. The Journal of Chemical Physics. 145: 044711. PMID 27475390 DOI: 10.1063/1.4959903  0.668
2016 Soler-Crespo RA, Gao W, Xiao P, Wei X, Paci JT, Henkelman G, Espinosa HD. Engineering the Mechanical Properties of Monolayer Graphene Oxide at the Atomic Level. The Journal of Physical Chemistry Letters. PMID 27356465 DOI: 10.1021/Acs.Jpclett.6B01027  0.661
2016 Duncan J, Harjunmaa A, Terrell R, Drautz R, Henkelman G, Rogal J. Collective Atomic Displacements during Complex Phase Boundary Migration in Solid-Solid Phase Transformations. Physical Review Letters. 116: 035701. PMID 26849603 DOI: 10.1103/Physrevlett.116.035701  0.779
2016 Anderson RM, Zhang L, Wu D, Brankovic SR, Henkelman G, Crooks RM. A theoretical and experimental in-situ electrochemical infrared spectroscopy study of adsorbed CO on Pt dendrimer-encapsulated nanoparticles Journal of the Electrochemical Society. 163: H3061-H3065. DOI: 10.1149/2.0061604Jes  0.336
2016 Duncan J, Harjunmaa A, Terrell R, Drautz R, Henkelman G, Rogal J. Collective Atomic Displacements during Complex Phase Boundary Migration in Solid-Solid Phase Transformations Physical Review Letters. 116. DOI: 10.1103/PhysRevLett.116.035701  0.762
2016 Li Y, Anderson RM, Duan Z, Chill S, Crooks RM, Henkelman G, Frenkel AI. Thermal properties of size-selective nanoparticles: Effect of the particle size on Einstein temperature Journal of Physics: Conference Series. 712: 012063. DOI: 10.1088/1742-6596/712/1/012063  0.692
2016 Sharia O, Henkelman G. Analytic dynamical corrections to transition state theory New Journal of Physics. 18. DOI: 10.1088/1367-2630/18/1/013023  0.307
2016 Zhang L, Xiao P, Shi L, Henkelman G, Goodenough JB, Zhou J. Localized Mg-vacancy states in the thermoelectric material Mg2- δSi0.4Sn0.6 Journal of Applied Physics. 119. DOI: 10.1063/1.4942012  0.656
2016 Duan Z, Li Y, Timoshenko J, Chill ST, Anderson RM, Yancey DF, Frenkel AI, Crooks RM, Henkelman G. A combined theoretical and experimental EXAFS study of the structure and dynamics of Au147 nanoparticles Catalysis Science & Technology. 6: 6879-6885. DOI: 10.1039/C6Cy00559D  0.74
2016 Kunal P, Li H, Dewing BL, Zhang L, Jarvis K, Henkelman G, Humphrey SM. Microwave-Assisted Synthesis of PdxAu100–x Alloy Nanoparticles: A Combined Experimental and Theoretical Assessment of Synthetic and Compositional Effects upon Catalytic Reactivity Acs Catalysis. 6: 4882-4893. DOI: 10.1021/Acscatal.6B01014  0.397
2016 Azzaro MS, Babin MC, Stauffer SK, Henkelman G, Roberts ST. Can Exciton-Delocalizing Ligands Facilitate Hot Hole Transfer from Semiconductor Nanocrystals? The Journal of Physical Chemistry C. 120: 28224-28234. DOI: 10.1021/Acs.Jpcc.6B08178  0.764
2016 Liu B, Zhao Z, Henkelman GA, Song W. Computational Design of a CeO2-Supported Pd-Based Bimetallic Nanorod for CO Oxidation Journal of Physical Chemistry C. 120: 5557-5564. DOI: 10.1021/Acs.Jpcc.6B00253  0.322
2016 Gammage MD, Stauffer S, Henkelman G, Becker MF, Keto JW, Kovar D. Ethylene binding to Au/Cu alloy nanoparticles Surface Science. 653: 66-70. DOI: 10.1016/J.Susc.2016.05.008  0.785
2016 Zu C, Dolocan A, Xiao P, Stauffer S, Henkelman G, Manthiram A. Breaking Down the Crystallinity: The Path for Advanced Lithium Batteries Advanced Energy Materials. 6. DOI: 10.1002/Aenm.201501933  0.785
2015 Xiao P, Duncan J, Zhang L, Henkelman G. Ridge-based bias potentials to accelerate molecular dynamics. The Journal of Chemical Physics. 143: 244104. PMID 26723648 DOI: 10.1063/1.4937393  0.784
2015 Zhang L, Chill ST, Henkelman G. Distributed replica dynamics. The Journal of Chemical Physics. 143: 174112. PMID 26547163 DOI: 10.1063/1.4934987  0.746
2015 Luo L, Zhang L, Henkelman G, Crooks RM. Unusual Activity Trend for CO Oxidation on PdxAu140-x@Pt Core@Shell Nanoparticle Electrocatalysts. The Journal of Physical Chemistry Letters. 6: 2562-8. PMID 26266734 DOI: 10.1021/Acs.Jpclett.5B00985  0.411
2015 Yu WY, Zhang L, Mullen GM, Evans EJ, Henkelman G, Mullins CB. Effect of annealing in oxygen on alloy structures of Pd-Au bimetallic model catalysts. Physical Chemistry Chemical Physics : Pccp. 17: 20588-96. PMID 26200213 DOI: 10.1039/C5Cp03515E  0.384
2015 Bhandari R, Anderson RM, Stauffer S, Dylla AG, Henkelman G, Stevenson KJ, Crooks RM. Electrochemical Activity of Dendrimer-Stabilized Tin Nanoparticles for Lithium Alloying Reactions. Langmuir : the Acs Journal of Surfaces and Colloids. 31: 6570-6. PMID 26039456 DOI: 10.1021/Acs.Langmuir.5B01383  0.785
2015 Anderson RM, Yancey DF, Zhang L, Chill ST, Henkelman G, Crooks RM. A theoretical and experimental approach for correlating nanoparticle structure and electrocatalytic activity. Accounts of Chemical Research. 48: 1351-7. PMID 25938976 DOI: 10.1021/Acs.Accounts.5B00125  0.767
2015 Chill ST, Anderson RM, Yancey DF, Frenkel AI, Crooks RM, Henkelman G. Probing the Limits of Conventional Extended X-ray Absorption Fine Structure Analysis Using Thiolated Gold Nanoparticles. Acs Nano. 9: 4036-42. PMID 25853740 DOI: 10.1021/Acsnano.5B00090  0.744
2015 Mullen GM, Zhang L, Evans EJ, Yan T, Henkelman G, Mullins CB. Correction: Control of selectivity in allylic alcohol oxidation on gold surfaces: the role of oxygen adatoms and hydroxyl species. Physical Chemistry Chemical Physics : Pccp. 17: 9569. PMID 25736603 DOI: 10.1039/C5Cp90039E  0.335
2015 Song J, Wang L, Lu Y, Liu J, Guo B, Xiao P, Lee JJ, Yang XQ, Henkelman G, Goodenough JB. Removal of interstitial H2O in hexacyanometallates for a superior cathode of a sodium-ion battery. Journal of the American Chemical Society. 137: 2658-64. PMID 25679040 DOI: 10.1021/Ja512383B  0.665
2015 Mullen GM, Zhang L, Evans EJ, Yan T, Henkelman G, Mullins CB. Control of selectivity in allylic alcohol oxidation on gold surfaces: the role of oxygen adatoms and hydroxyl species. Physical Chemistry Chemical Physics : Pccp. 17: 4730-8. PMID 25588689 DOI: 10.1039/C4Cp04739G  0.367
2015 Zhang L, Xiao P, Shi L, Henkelman G, Goodenough JB, Zhou J. Suppressing the bipolar contribution to the thermoelectric properties of Mg2Si0.4Sn0.6 by Ge substitution Journal of Applied Physics. 117. DOI: 10.1063/1.4918311  0.661
2015 Duan Z, Henkelman G. CO oxidation at the Au/TiO2 boundary: The role of the Au/Ti5c site Acs Catalysis. 5: 1589-1595. DOI: 10.1021/Cs501610A  0.337
2015 Zhang L, Henkelman GA. Computational Design of Alloy-Core@Shell Metal Nanoparticle Catalysts Acs Catalysis. 5: 655-660. DOI: 10.1021/Cs501176B  0.423
2015 Lechner BAJ, Kim Y, Feibelman PJ, Henkelman G, Kang H, Salmeron M. Solvation and Reaction of Ammonia in Molecularly Thin Water Films Journal of Physical Chemistry C. 119: 23052-23058. DOI: 10.1021/Acs.Jpcc.5B07525  0.322
2015 Yu WY, Zhang L, Mullen GM, Henkelman G, Mullins CB. Oxygen activation and reaction on pd-au bimetallic surfaces Journal of Physical Chemistry C. 119: 11754-11762. DOI: 10.1021/Acs.Jpcc.5B02970  0.39
2015 Fu H, Duan Z, Henkelman G. Computational Study of Structure and Reactivity of Oligomeric Vanadia Clusters Supported on Anatase and Rutile TiO2 Surfaces Journal of Physical Chemistry C. 119: 15160-15167. DOI: 10.1021/Acs.Jpcc.5B02486  0.308
2015 Xiao P, Song J, Wang L, Goodenough JB, Henkelman G. Theoretical study of the structural evolution of a Na2FeMn(CN)6 cathode upon Na intercalation Chemistry of Materials. 27: 3763-3768. DOI: 10.1021/Acs.Chemmater.5B01132  0.686
2015 Zhang L, Anderson RM, Crooks RM, Henkelman G. Correlating Structure and Function of Metal Nanoparticles for Catalysis Surface Science. DOI: 10.1016/J.Susc.2015.03.018  0.389
2014 Chill ST, Stevenson J, Ruehle V, Shang C, Xiao P, Farrell JD, Wales DJ, Henkelman G. Benchmarks for Characterization of Minima, Transition States, and Pathways in Atomic, Molecular, and Condensed Matter Systems. Journal of Chemical Theory and Computation. 10: 5476-82. PMID 26583230 DOI: 10.1021/Ct5008718  0.787
2014 Zeng Y, Xiao P, Henkelman G. Unification of algorithms for minimum mode optimization. The Journal of Chemical Physics. 140: 044115. PMID 25669513 DOI: 10.1063/1.4862410  0.648
2014 Xiao P, Wu Q, Henkelman G. Basin constrained κ-dimer method for saddle point finding. The Journal of Chemical Physics. 141: 164111. PMID 25362276 DOI: 10.1063/1.4898664  0.67
2014 García S, Zhang L, Piburn GW, Henkelman G, Humphrey SM. Microwave synthesis of classically immiscible rhodium-silver and rhodium-gold alloy nanoparticles: highly active hydrogenation catalysts. Acs Nano. 8: 11512-21. PMID 25347078 DOI: 10.1021/Nn504746U  0.415
2014 Sharia O, Holzgrafe J, Park N, Henkelman G. Rare event molecular dynamics simulations of plasma induced surface ablation. The Journal of Chemical Physics. 141: 074706. PMID 25149805 DOI: 10.1063/1.4892841  0.307
2014 Chill ST, Henkelman G. Molecular dynamics saddle search adaptive kinetic Monte Carlo Journal of Chemical Physics. 140: 214110-214110. PMID 24907993 DOI: 10.1063/1.4880721  0.742
2014 Duncan J, Wu Q, Promislow K, Henkelman G. Biased gradient squared descent saddle point finding method. The Journal of Chemical Physics. 140: 194102. PMID 24852525 DOI: 10.1063/1.4875477  0.772
2014 Xiao P, Sheppard D, Rogal J, Henkelman G. Solid-state dimer method for calculating solid-solid phase transitions. The Journal of Chemical Physics. 140: 174104. PMID 24811622 DOI: 10.1063/1.4873437  0.797
2014 Mullen GM, Zhang L, Evans EJ, Yan T, Henkelman G, Mullins CB. Oxygen and hydroxyl species induce multiple reaction pathways for the partial oxidation of allyl alcohol on gold. Journal of the American Chemical Society. 136: 6489-98. PMID 24702503 DOI: 10.1021/Ja502347D  0.376
2014 Sai N, Leung K, Zádor J, Henkelman G. First principles study of photo-oxidation degradation mechanisms in P3HT for organic solar cells. Physical Chemistry Chemical Physics : Pccp. 16: 8092-9. PMID 24652517 DOI: 10.1039/C4Cp00146J  0.302
2014 Frenkel A, Nuzzo R, Rehr J, Henkelman G, Crooks R. Dynamic structure in nanoclusters and its effect on size & shape modeling Acta Crystallographica Section a Foundations and Advances. 70: C956-C956. DOI: 10.1107/S2053273314090433  0.343
2014 Chill ST, Welborn M, Terrell R, Zhang L, Berthet JC, Pedersen A, Jónsson H, Henkelman G. EON: Software for long time simulations of atomic scale systems Modelling and Simulation in Materials Science and Engineering. 22. DOI: 10.1088/0965-0393/22/5/055002  0.781
2014 Gao W, Xiao P, Henkelman G, Liechti KM, Huang R. Interfacial adhesion between graphene and silicon dioxide by density functional theory with van der Waals corrections Journal of Physics D: Applied Physics. 47. DOI: 10.1088/0022-3727/47/25/255301  0.667
2014 Murugesan S, Quintero OA, Chou BP, Xiao P, Park K, Hall JW, Jones RA, Henkelman G, Goodenough JB, Stevenson KJ. Wide electrochemical window ionic salt for use in electropositive metal electrodeposition and solid state Li-ion batteries Journal of Materials Chemistry A. 2: 2194-2201. DOI: 10.1039/C3Ta15010K  0.674
2014 Li P, Henkelman G, Keith JA, Johnson JK. Elucidation of aqueous solvent-mediated hydrogen-transfer reactions by ab initio molecular dynamics and nudged elastic-band studies of NaBH4 hydrolysis Journal of Physical Chemistry C. 118: 21385-21399. DOI: 10.1021/Jp507872D  0.321
2014 Chill ST, Stevenson J, Ruehle V, Shang C, Xiao P, Farrell JD, Wales DJ, Henkelman G. Benchmarks for characterization of minima, transition states, and pathways in atomic, molecular, and condensed matter systems Journal of Chemical Theory and Computation. 10: 5476-5482. DOI: 10.1021/ct5008718  0.781
2014 Duan Z, Henkelman G. CO oxidation on the Pd(111) surface Acs Catalysis. 4: 3435-3443. DOI: 10.1021/Cs5006025  0.306
2014 Xu M, Xiao P, Stauffer S, Song J, Henkelman G, Goodenough JB. Theoretical and experimental study of vanadium-based fluorophosphate cathodes for rechargeable batteries Chemistry of Materials. 26: 3089-3097. DOI: 10.1021/Cm500106W  0.777
2013 Kim HY, Henkelman GA. CO Oxidation at the Interface of Au Nanoclusters and the Stepped-CeO2(111) Surface by the Mars–van Krevelen Mechanism Journal of Physical Chemistry Letters. 4: 216-221. PMID 26291234 DOI: 10.1021/Jz301778B  0.305
2013 Anderson RM, Zhang L, Loussaert JA, Frenkel AI, Henkelman G, Crooks RM. An experimental and theoretical investigation of the inversion of pd@pt core@shell dendrimer-encapsulated nanoparticles. Acs Nano. 7: 9345-53. PMID 24088084 DOI: 10.1021/Nn4040348  0.393
2013 Zhang L, Iyyamperumal R, Yancey DF, Crooks RM, Henkelman G. Design of Pt-shell nanoparticles with alloy cores for the oxygen reduction reaction. Acs Nano. 7: 9168-72. PMID 24041224 DOI: 10.1021/Nn403788A  0.402
2013 Pozun ZD, Rodenbusch SE, Keller E, Tran K, Tang W, Stevenson KJ, Henkelman G. A Systematic Investigation of p-Nitrophenol Reduction by Bimetallic Dendrimer Encapsulated Nanoparticles. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 117: 7598-7604. PMID 23616909 DOI: 10.1021/Jp312588U  0.772
2013 Iyyamperumal R, Zhang L, Henkelman G, Crooks RM. Efficient electrocatalytic oxidation of formic acid using Au@Pt dendrimer-encapsulated nanoparticles. Journal of the American Chemical Society. 135: 5521-4. PMID 23565858 DOI: 10.1021/Ja4010305  0.39
2013 Pan M, Brush AJ, Pozun ZD, Ham HC, Yu WY, Henkelman G, Hwang GS, Mullins CB. Model studies of heterogeneous catalytic hydrogenation reactions with gold. Chemical Society Reviews. 42: 5002-13. PMID 23446819 DOI: 10.1039/C3Cs35523C  0.787
2013 Dylla AG, Henkelman G, Stevenson KJ. Lithium insertion in nanostructured TiO(2)(B) architectures. Accounts of Chemical Research. 46: 1104-12. PMID 23425042 DOI: 10.1021/Ar300176Y  0.323
2013 Xiao P, Cheng JG, Zhou JS, Goodenough JB, Henkelman G. Mechanism of the CaIrO3 post-perovskite phase transition under pressure Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.144102  0.653
2013 Yancey DF, Chill ST, Zhang L, Frenkel AI, Henkelman G, Crooks RM. A theoretical and experimental examination of systematic ligand-induced disorder in Au dendrimer-encapsulated nanoparticles Chemical Science. 4: 2912-2921. DOI: 10.1039/C3Sc50614B  0.755
2013 Zhang L, Kim HY, Henkelman G. CO Oxidation at the Au–Cu Interface of Bimetallic Nanoclusters Supported on CeO2(111) Journal of Physical Chemistry Letters. 4: 2943-2947. DOI: 10.1021/Jz401524D  0.391
2013 Membreño N, Xiao P, Park KS, Goodenough JB, Henkelman G, Stevenson KJ. In situ raman study of phase stability of α-Li3V 2(PO4)3 upon thermal and laser heating Journal of Physical Chemistry C. 117: 11994-12002. DOI: 10.1021/Jp403282A  0.679
2013 Galhenage RP, Yan H, Tenney SA, Park N, Henkelman G, Albrecht P, Mullins DR, Chen DA. Understanding the nucleation and growth of metals on TiO2: Co compared to Au, Ni, and Pt Journal of Physical Chemistry C. 117: 7191-7201. DOI: 10.1021/Jp401283K  0.345
2013 Liao Y, Park KS, Xiao P, Henkelman G, Li W, Goodenough JB. Sodium Intercalation Behavior of Layered NaxNbS2 (0 ≤ x ≤ 1) Chemistry of Materials. 25: 1699-1705. DOI: 10.1021/Cm400150U  0.672
2013 Pan M, Brush AJ, Pozun ZD, Ham HC, Yu W, Henkelman G, Hwang GS, Mullins CB. ChemInform Abstract: Model Studies of Heterogeneous Catalytic Hydrogenation Reactions with Gold Cheminform. 44: no-no. DOI: 10.1002/CHIN.201334246  0.765
2012 Kim HY, Henkelman GA. CO Oxidation at the Interface between Doped CeO2 and Supported Au Nanoclusters. Journal of Physical Chemistry Letters. 3: 2194-2199. PMID 26295770 DOI: 10.1021/Jz300631F  0.315
2012 Pan M, Pozun ZD, Yu WY, Henkelman G, Mullins CB. Structure Revealing H/D Exchange with Co-Adsorbed Hydrogen and Water on Gold. The Journal of Physical Chemistry Letters. 3: 1894-9. PMID 26292010 DOI: 10.1021/Jz3007707  0.781
2012 Tang W, Zhang L, Henkelman GA. Correction to “Catalytic Activity of Pd/Cu Random Alloy Nanoparticles for Oxygen Reduction” Journal of Physical Chemistry Letters. 3: 1643-1643. PMID 26285721 DOI: 10.1021/Jz300715F  0.584
2012 Gudmundsdóttir S, Tang W, Henkelman G, Jónsson H, Skúlason E. Local density of states analysis using Bader decomposition for N2 and CO2 adsorbed on Pt(110)-(1 × 2) electrodes. The Journal of Chemical Physics. 137: 164705. PMID 23126735 DOI: 10.1063/1.4761893  0.662
2012 Xiao P, Henkelman G. Communication: From graphite to diamond: reaction pathways of the phase transition. The Journal of Chemical Physics. 137: 101101. PMID 22979841 DOI: 10.1063/1.4752249  0.666
2012 Terrell R, Welborn M, Chill ST, Henkelman G. Database of atomistic reaction mechanisms with application to kinetic Monte Carlo. The Journal of Chemical Physics. 137: 014105. PMID 22779635 DOI: 10.1063/1.4730746  0.776
2012 Pozun ZD, Hansen K, Sheppard D, Rupp M, Müller KR, Henkelman G. Optimizing transition states via kernel-based machine learning. The Journal of Chemical Physics. 136: 174101. PMID 22583204 DOI: 10.1063/1.4707167  0.77
2012 Sheppard D, Xiao P, Chemelewski W, Johnson DD, Henkelman G. A generalized solid-state nudged elastic band method. The Journal of Chemical Physics. 136: 074103. PMID 22360232 DOI: 10.1063/1.3684549  0.792
2012 Carino EV, Kim HY, Henkelman G, Crooks RM. Site-selective Cu deposition on Pt dendrimer-encapsulated nanoparticles: correlation of theory and experiment. Journal of the American Chemical Society. 134: 4153-62. PMID 22356476 DOI: 10.1021/Ja209115E  0.303
2012 Kim HY, Lee HM, Henkelman G. CO Oxidation Mechanism on CeO2-Supported Au Nanoparticles Journal of the American Chemical Society. 134: 1560-1570. PMID 22191484 DOI: 10.1021/Ja207510V  0.303
2012 Xiao P, Henkelman G. Communication: From graphite to diamond: Reaction pathways of the phase transition Journal of Chemical Physics. 137. DOI: 10.1063/1.4752249  0.689
2012 Yancey DF, Zhang L, Crooks RM, Henkelman G. Au@Pt dendrimer encapsulated nanoparticles as model electrocatalysts for comparison of experiment and theory Chemical Science. 3: 1033-1040. DOI: 10.1039/C2Sc00971D  0.448
2012 Dylla AG, Xiao P, Henkelman G, Stevenson KJ. Morphological dependence of lithium insertion in nanocrystalline TiO 2(B) nanoparticles and nanosheets Journal of Physical Chemistry Letters. 3: 2015-2019. DOI: 10.1021/Jz300766A  0.665
2012 Xiao P, Deng Z, Manthiram A, Henkelman G. Calculations of Oxygen Stability in Lithium-Rich Layered Cathodes Journal of Physical Chemistry C. 116: 23201-23204. DOI: 10.1021/Jp3058788  0.674
2012 Zhang L, Henkelman GA. Tuning the Oxygen Reduction Activity of Pd Shell Nanoparticles with Random Alloy Cores Journal of Physical Chemistry C. 116: 20860-20865. DOI: 10.1021/Jp305367Z  0.402
2012 Park KS, Xiao P, Kim SY, Dylla A, Choi YM, Henkelman G, Stevenson KJ, Goodenough JB. Enhanced charge-transfer kinetics by anion surface modification of LiFePO4 Chemistry of Materials. 24: 3212-3218. DOI: 10.1021/Cm301569M  0.676
2012 Pan M, Pozun ZD, Brush AJ, Henkelman G, Mullins CB. Low-temperature chemoselective gold-surface-mediated hydrogenation of acetone and propionaldehyde Chemcatchem. 4: 1241-1244. DOI: 10.1002/Cctc.201200311  0.77
2011 Tang W, Zhang L, Henkelman GA. Catalytic activity of Pd/Cu random alloy nanoparticles for oxygen reduction Journal of Physical Chemistry Letters. 2: 1328-1331. PMID 26295430 DOI: 10.1021/Jz2004717  0.587
2011 Lu CY, Henkelman G. Role of Geometric Relaxation in Oxygen Binding to Metal Nanoparticles. The Journal of Physical Chemistry Letters. 2: 1237-40. PMID 26295416 DOI: 10.1021/jz200372e  0.785
2011 Shestopalov NV, Henkelman G, Rodin GJ. Guided self-assembly of electrostatic binary monolayers via isothermal-isobaric control. The Journal of Chemical Physics. 135: 154501. PMID 22029318 DOI: 10.1063/1.3650370  0.696
2011 Welborn M, Tang W, Ryu J, Petkov V, Henkelman G. A combined density functional and x-ray diffraction study of Pt nanoparticle structure. Journal of Chemical Physics. 135: 14503. PMID 21744906 DOI: 10.1063/1.3607967  0.568
2011 Pozun ZD, Henkelman G. Hybrid density functional theory band structure engineering in hematite Journal of Chemical Physics. 134: 224706-224706. PMID 21682532 DOI: 10.1063/1.3598947  0.785
2011 Rasmussen JA, Henkelman G, Hammer B. Pyrene: hydrogenation, hydrogen evolution, and π-band model. The Journal of Chemical Physics. 134: 164703. PMID 21528977 DOI: 10.1063/1.3563632  0.313
2011 Sheppard D, Henkelman G. Paths to which the nudged elastic band converges. Journal of Computational Chemistry. 32: 1769-71; author repl. PMID 21328409 DOI: 10.1002/jcc.21748  0.679
2011 Norris BC, Sheppard DG, Henkelman G, Bielawski CW. Kinetic and thermodynamic evaluation of the reversible N-heterocyclic carbene-isothiocyanate coupling reaction: applications in latent catalysis. The Journal of Organic Chemistry. 76: 301-4. PMID 21121630 DOI: 10.1021/Jo101850G  0.69
2011 Lu CY, Henkelman G. Role of geometric relaxation in oxygen binding to metal nanoparticles Journal of Physical Chemistry Letters. 2: 1237-1240. DOI: 10.1021/Jz200372E  0.795
2011 Pozun ZD, Tran K, Shi A, Smith RH, Henkelman GA. Why Silver Nanoparticles Are Effective for Olefin/Paraffin Separations Journal of Physical Chemistry C. 115: 1811-1818. DOI: 10.1021/Jp110579S  0.784
2011 Dathar GKP, Sheppard D, Stevenson KJ, Henkelman G. Calculations of Li-ion diffusion in olivine phosphates Chemistry of Materials. 23: 4032-4037. DOI: 10.1021/Cm201604G  0.706
2011 Flaherty DW, Yu WY, Pozun ZD, Henkelman G, Mullins CB. Mechanism for the water-gas shift reaction on monofunctional platinum and cause of catalyst deactivation Journal of Catalysis. 282: 278-288. DOI: 10.1016/J.Jcat.2011.06.024  0.788
2011 Sheppard D, Henkelman G. Paths to which the nudged elastic band converges Journal of Computational Chemistry. 32: 1769-1771. DOI: 10.1002/Jcc.21748  0.7
2010 Lu CY, Makarov DE, Henkelman G. Communication: κ-dynamics--an exact method for accelerating rare event classical molecular dynamics. The Journal of Chemical Physics. 133: 201101. PMID 21133434 DOI: 10.1063/1.3514030  0.776
2010 Sheppard D, Henkelman G, von Lilienfeld OA. Alchemical derivatives of reaction energetics. The Journal of Chemical Physics. 133: 084104. PMID 20815557 DOI: 10.1063/1.3474502  0.729
2010 Xu L, Henkelman G. Calculations of Li adsorption and diffusion on MgO(100) in comparison to Ca Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.115407  0.456
2010 Sheppard D, Henkelman GA, Lilienfeld OAV. Publisher’s Note: “Alchemical derivatives of reaction energetics” [J. Chem. Phys. 133, 084104 (2010)] Journal of Chemical Physics. 133: 99901-99901. DOI: 10.1063/1.3490336  0.685
2010 Pozun ZD, Henkelman GA. A model to optimize the selectivity of gas separation in membranes Journal of Membrane Science. 364: 9-16. DOI: 10.1016/J.Memsci.2010.07.047  0.777
2009 Tang W, Sanville E, Henkelman GA. A grid-based Bader analysis algorithm without lattice bias Journal of Physics: Condensed Matter. 21: 84204-84204. PMID 21817356 DOI: 10.1088/0953-8984/21/8/084204  0.553
2009 Xu L, Mei D, Henkelman G. Adaptive kinetic Monte Carlo simulation of methanol decomposition on Cu(100). The Journal of Chemical Physics. 131: 244520. PMID 20059092 DOI: 10.1063/1.3281688  0.492
2009 Froemming NS, Henkelman GA. Optimizing core-shell nanoparticle catalysts with a genetic algorithm Journal of Chemical Physics. 131: 234103. PMID 20025310 DOI: 10.1063/1.3272274  0.314
2009 Palacios RE, Chang WS, Grey JK, Chang YL, Miller WL, Lu CY, Henkelman G, Zepeda D, Ferraris J, Barbara PF. Detailed single-molecule spectroelectrochemical studies of the oxidation of conjugated polymers. The Journal of Physical Chemistry. B. 113: 14619-28. PMID 19863138 DOI: 10.1021/Jp906740N  0.768
2009 Dickson BM, Makarov DE, Henkelman G. Pitfalls of choosing an order parameter for rare event calculations. The Journal of Chemical Physics. 131: 074108. PMID 19708733 DOI: 10.1063/1.3204008  0.663
2009 Tang W, Henkelman G. Charge redistribution in core-shell nanoparticles to promote oxygen reduction. Journal of Chemical Physics. 130: 194504. PMID 19466840 DOI: 10.1063/1.3134684  0.609
2009 Farmer JA, Campbell CT, Xu L, Henkelman G. Defect sites and their distributions on MgO(100) by Li and Ca adsorption calorimetry. Journal of the American Chemical Society. 131: 3098-103. PMID 19203186 DOI: 10.1021/Ja808986B  0.582
2009 Pedersen A, Henkelman G, Schiøtz J, Jónsson H. Long time scale simulation of a grain boundary in copper New Journal of Physics. 11. DOI: 10.1088/1367-2630/11/7/073034  0.528
2009 Shestopalov NV, Henkelman GA, Powell CT, Rodin GJ. Optimal control of electrostatic self-assembly of binary monolayers New Journal of Physics. 11: 53014. DOI: 10.1088/1367-2630/11/5/053014  0.686
2009 Mei D, Xu L, Henkelman G. Potential energy surface of methanol decomposition on Cu(110) Journal of Physical Chemistry C. 113: 4522-4537. DOI: 10.1021/Jp808211Q  0.488
2008 Xu L, Henkelman G. Adaptive kinetic Monte Carlo for first-principles accelerated dynamics. The Journal of Chemical Physics. 129: 114104. PMID 19044947 DOI: 10.1063/1.2976010  0.505
2008 Ojifinni RA, Gong J, Froemming NS, Flaherty DW, Pan M, Henkelman G, Mullins CB. Carbonate formation and decomposition on atomic oxygen precovered Au(111). Journal of the American Chemical Society. 130: 11250-1. PMID 18680248 DOI: 10.1021/Ja803482H  0.332
2008 Li SC, Zhang Z, Sheppard D, Kay BD, White JM, Du Y, Lyubinetsky I, Henkelman G, Dohnálek Z. Intrinsic diffusion of hydrogen on rutile TiO2(110). Journal of the American Chemical Society. 130: 9080-8. PMID 18563900 DOI: 10.1021/Ja8012825  0.711
2008 Sheppard D, Terrell R, Henkelman G. Optimization methods for finding minimum energy paths. The Journal of Chemical Physics. 128: 134106. PMID 18397052 DOI: 10.1063/1.2841941  0.774
2008 Zhu J, Farmer JA, Ruzycki N, Xu L, Campbell CT, Henkelman G. Calcium adsorption on MgO(100): energetics, structure, and role of defects. Journal of the American Chemical Society. 130: 2314-22. PMID 18229925 DOI: 10.1021/Ja077865Y  0.56
2008 Xu L, Henkelman G. Calculations of Ca adsorption on a MgO(100) surface: Determination of the binding sites and growth mode Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.205404  0.45
2008 Petkov V, Bedford N, Knecht MR, Weir MG, Crooks RM, Tang W, Henkelman G, Frenkel A. Periodicity and atomic ordering in nanosized particles of crystals Journal of Physical Chemistry C. 112: 8907-8911. DOI: 10.1021/Jp801195C  0.564
2008 Mei D, Xu L, Henkelman G. Dimer saddle point searches to determine the reactivity of formate on Cu(111) Journal of Catalysis. 258: 44-51. DOI: 10.1016/J.Jcat.2008.05.024  0.503
2007 Sanville E, Kenny SD, Smith R, Henkelman G. Improved grid-based algorithm for Bader charge allocation. Journal of Computational Chemistry. 28: 899-908. PMID 17238168 DOI: 10.1002/Jcc.20575  0.329
2007 Xu L, Campbell CT, Jónsson H, Henkelman G. Kinetic Monte Carlo simulations of Pd deposition and island growth on MgO(1 0 0) Surface Science. 601: 3133-3142. DOI: 10.1016/J.Susc.2007.05.027  0.675
2006 Fernandez JL, White JM, Sun Y, Tang W, Henkelman G, Bard AJ. Characterization and theory of electrocatalysts based on scanning electrochemical microscopy screening methods. Langmuir : the Acs Journal of Surfaces and Colloids. 22: 10426-31. PMID 17129011 DOI: 10.1021/La061164H  0.577
2006 Henkelman G, Arnaldsson A, Jónsson H. Theoretical calculations of CH4 and H2 associative desorption from Ni(111): could subsurface hydrogen play an important role? The Journal of Chemical Physics. 124: 044706. PMID 16460199 DOI: 10.1063/1.2161193  0.529
2006 Henkelman G, Arnaldsson A, Jónsson H. Theoretical calculations of CH 4 and H 2 associative desorption from Ni(111): Could subsurface hydrogen play an important role? Journal of Chemical Physics. 124. DOI: 10.1063/1.2161193  0.413
2006 Xu L, Henkelman G, Campbell CT, Jónsson H. Pd diffusion on MgO(1 0 0): The role of defects and small cluster mobility Surface Science. 600: 1351-1362. DOI: 10.1016/J.Susc.2006.01.034  0.675
2006 Henkelman G, Arnaldsson A, Jónsson H. A fast and robust algorithm for Bader decomposition of charge density Computational Materials Science. 36: 354-360. DOI: 10.1016/J.Commatsci.2005.04.010  0.527
2005 Xu L, Henkelman G, Campbell CT, Jónsson H. Small Pd Clusters, up to the tetramer at least, are highly mobile on the MgO(100) surface. Physical Review Letters. 95: 146103. PMID 16241672 DOI: 10.1103/Physrevlett.95.146103  0.68
2005 Henkelman G, Uberuaga BP, Harris DJ, Harding JH, Allan NL. MgO addimer diffusion on MgO(100): A comparison of ab initio and empirical models Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.115437  0.556
2005 Uberuaga BP, Smith R, Cleave AR, Henkelman G, Grimes RW, Voter AF, Sickafus KE. Dynamical simulations of radiation damage and defect mobility in MgO Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.104102  0.699
2005 Uberuaga BP, Smith R, Cleave AR, Henkelman G, Grimes RW, Voter AF, Sickafus KE. Exploring long-time response to radiation damage in MgO Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions With Materials and Atoms. 228: 260-273. DOI: 10.1016/J.Nimb.2004.10.055  0.666
2004 Olsen RA, Kroes GJ, Henkelman G, Arnaldsson A, Jónsson H. Comparison of methods for finding saddle points without knowledge of the final states. The Journal of Chemical Physics. 121: 9776-92. PMID 15549851 DOI: 10.1063/1.1809574  0.54
2004 Uberuaga BP, Smith R, Cleave AR, Montalenti F, Henkelman G, Grimes RW, Voter AF, Sickafus KE. Structure and mobility of defects formed from collision cascades in MgO. Physical Review Letters. 92: 115505. PMID 15089149 DOI: 10.1103/Physrevlett.92.115505  0.681
2003 Henkelman G, Jónsson H. Multiple time scale simulations of metal crystal growth reveal the importance of multiatom surface processes. Physical Review Letters. 90: 116101. PMID 12688944 DOI: 10.1103/Physrevlett.90.116101  0.52
2003 Gao F, Henkelman G, Weber WJ, Corrales LR, Jónsson H. Finding possible transition states of defects in silicon-carbide and alpha-iron using the dimer method Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions With Materials and Atoms. 202: 1-7. DOI: 10.1016/S0168-583X(02)01822-0  0.525
2002 Uberuaga BP, Henkelman G, Jónsson H, Dunham ST, Windl W, Stumpf R. Theoretical studies of self-diffusion and dopant clustering in semiconductors Physica Status Solidi (B) Basic Research. 233: 24-30. DOI: 10.1002/1521-3951(200209)233:1<24::Aid-Pssb24>3.0.Co;2-5  0.724
2001 Henkelman G, Jónsson H. Theoretical calculations of dissociative adsorption of CH4 on an Ir(111) surface. Physical Review Letters. 86: 664-7. PMID 11177907 DOI: 10.1103/Physrevlett.86.664  0.524
2001 Henkelman G, Jónsson H. Simulations of long time scale dynamics using the dimer method Materials Research Society Symposium - Proceedings. 677: AA8.1.1-AA8.1.9. DOI: 10.1557/Proc-677-Aa8.1  0.473
2001 Fastenko P, Dunham ST, Henkelman G. Modeling of Annealing of High Concentration Arsenic Profiles Mrs Proceedings. 669. DOI: 10.1557/Proc-669-J5.10  0.303
2001 Henkelman G, Jónsson H. Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table Journal of Chemical Physics. 115: 9657-9666. DOI: 10.1063/1.1415500  0.532
2000 Henkelman G, Uberuaga BP, Jónsson H. Climbing image nudged elastic band method for finding saddle points and minimum energy paths Journal of Chemical Physics. 113: 9901-9904. DOI: 10.1063/1.1329672  0.629
2000 Henkelman G, Jónsson H. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points The Journal of Chemical Physics. 113: 9978-9985. DOI: 10.1063/1.1323224  0.513
1999 Henkelman G, Jónsson H. A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives The Journal of Chemical Physics. 111: 7010-7022. DOI: 10.1063/1.480097  0.565
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