2017
166.
G. W. Piburn, H. Li, P. Kunal, G. Henkelman, and S. M. Humphrey,
Rapid Synthesis of RhPd Alloy Nanocatalysts,
ChemCatChem (in press, 2017).
DOI
165.
L. J. Morrison, W. Chen, 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. (in press, 2017).
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 (in press, 2017).
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. (in press, 2017).
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 (in press, 2017).
DOI
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. Humphrey, and C. Werth,
PdAu Alloy Nanoparticle Catalysts: Promising Candidates for Nitrite Reduction in Water,
ACS Catal. 7, 3268-3276 (2017).
DOI
159.
K. Shin, L. Zhang, H. An, H. Ha, M. Yoo, H.-M. Lee, G. Henkelman, and H.-Y. Kim,
Interface Engineering for a Rational Design of Poison-free Bimetallic CO Oxidation Catalysts,
Nanoscale 9, 5244-5253 (2017).
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158.
X. Lian, P. Xiao, R. Liu, and G. Henkelman,
Cu-O chain growth at steps leads to the (2x1)-O reconstruction on Cu(110),
J. Chem. Phys. 146, 111101 (2017).
DOI
157.
G. Henkelman,
Atomistic Simulations of Activated Processes in Materials,
Annu. Rev. Mater. Res. 47, 199-216 (2017).
DOI
156.
X. Lian, P. Xiao, R. Liu, G. Henkelman,
Calculations of oxygen adsorption-induced surface reconstruction and oxide formation on Cu(100),
Chem. Mater. 29, 1472-1484 (2017).
DOI
2016
155.
B. Corona, M. Howard, L. Zhang, and G. Henkelman,
Computational Screening of Core-Shell Nanoparticles for the Hydrogen Evolution and Oxygen Reduction Reactions,
J. Chem. Phys. 145, 244708 (2016).
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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).
DOI
153.
M. S. Azzaro, M. C. Babin, S. K. Stauffer, G. Henkelman, and S. T. Roberts,
Can Exciton-delocalizing Ligands Facilitate Hot Hole Transfer from Semiconductor Nanocrystals?,
J. Phys. Chem. C 120, 28224-28234 (2016).
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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).
DOI
151.
W. Guo, Z. Duan, O. Mabayoje, W. D. Chemelewski, P. Xiao, and G. Henkelman, Y.-H. Zhang, C. B. Mullins,
Improved Charge Carrier Transport of Hydrogen-Treated Copper Tungstate: Photoelectrochemical and Computational Study,
J. Electrochem. Soc. 163, H970-H975 (2016).
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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).
DOI
149.
X. Lian, P. Xiao, S.-C. Yang, R. Liu, and G. Henkelman,
Calculations of Oxide Formation on Low-Index Cu Surfaces,
J. Chem. Phys. 145, 044711 (2016).
DOI
148.
A. Llordes, Y. Wang, P. Xiao, T. Lee, A. Fernandez-Martinez, A. Poulain, G. Henkelman, D. Milliron,
Linear topology in amorphous metal oxide electrochromic networks obtained via low-temperature solution processing,
Nature Mater. 15, 1267 (2016).
DOI
147.
R. Soler-Crespo, W. Gao, P. Xiao, W. Wei, J. Paci, G. Henkelman, and H. Espinosa,
Engineering the Mechanical Properties of Monolayer Graphene Oxide at the Atomic Level,
J. Phys. Chem. Lett. 7, 2702-2707 (2016).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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133.
L. Zhang, S. Chill, and G. Henkelman,
Distributed Replica Dynamics,
J. Chem. Phys. 143, 174112 (2015).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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115.
P. Xiao and Q. Wu and G. Henkelman,
Basin constrained κ-dimer method for saddle point finding,
J. Chem. Phys. 141, 164111 (2014).
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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).
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113.
Z. Duan and G. Henkelman,
CO oxidation on the Pd(111) surface,
ACS Catal. 4, 3435-3443 (2014).
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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).
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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).
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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).
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109.
S. T. Chill and G. Henkelman,
Molecular dynamics saddle search adaptive kinetic Monte Carlo,
J. Chem. Phys. 140, 214110 (2014).
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108.
M.-W. 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).
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107.
J. Duncan, Q. Wu, K. Promislow, and G. Henkelman,
Biased gradient squared descent saddle point finding method,
J. Chem. Phys. 140, 194102 (2014).
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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).
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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).
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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).
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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).
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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).
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101.
Y. Zeng, P. Xiao, and G. Henkelman,
Unification of algorithms for minimum mode optimization,
J. Chem. Phys. 140, 044115 (2014).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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90.
Y. Liao, K.-S. Park, X. Penghao, G. Henkelman, L. Weishan, J. B. Goodenough,
Sodium intercalation behavior of layered NaxNbS2 (0≤x≤1),
Chem. Mater. 25, 1699-1705 (2013).
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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).
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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).
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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).
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86.
A. G. Dylla, G. Henkelman, and K. J. Stevenson,
Lithium insertion in nanostructured TiO2(B) architectures,
Acc. Chem. Res. 46, 1104-1112 (2013).
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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).
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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).
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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).
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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).
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81.
P. Xiao and G. Henkelman,
Communication: From graphite to diamond: Reaction pathways of the phase transition,
J. Chem. Phys. 137, 101101 (2012).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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65.
D. W. Flaherty, W.-Y. Yu, Z. D. Pozun, G. Henkelman, and C. B. Mullins,
Mechanism for the water-gas shift reaction on monofunctional platinum and cause of catalyst deactivation.
J. Catal. 282, 278-288 (2011).
DOI
64.
M. Welborn, W. Tang. J. Ryu, V. Petkov, and G. Henkelman,
A combined density functional and x-ray diffraction study of Pt nanoparticle structure,
J. Chem. Phys. 135, 014503 (2011).
DOI
63.
Y. Lu, J. B. Goodenough, G. K. P. Dathar, G. Henkelman, J. Wu, and K. J. Stevenson,
Behavior of Li guest in KNb5O13 host with one-dimensional tunnels and multiple interstitial sites,
Chem. Mater. 23, 3210-3216 (2011).
DOI
62.
Z. D. Pozun and G. Henkelman,
Hybrid density functional theory band structure engineering in hematite,
J. Chem. Phys. 134, 224706 (2011).
DOI
61.
W. Tang, L. Zhang, and G. Henkelman,
Catalytic activity of Pd/Cu random alloy nanoparticles for oxygen reduction,
J. Phys. Chem. Lett. 2, 1328-1331 (2011).
DOI
[Erratum]
60.
C.-Y. Lu and G. Henkelman,
Role of geometric relaxation in oxygen binding to metal nanoparticles,
J. Phys. Chem. Lett. 2, 1237-1240 (2011).
DOI
59.
J. A. Rasmussen, G. Henkelman, and B. Hammer,
Pyrene: Hydrogenation, hydrogen evolution, and π-band model,
J. Chem. Phys. 134, 164703 (2011).
DOI
58.
Z. D. Pozun, K. Tran, A. Shi, R. H. Smith, and G. Henkelman,
Why silver nanoparticles are effective for olefin/paraffin separations,
J. Phys. Chem. C 115, 1811-1818 (2011).
DOI
57.
D. Sheppard and G. Henkelman,
Paths to which the nudged elastic band converges,
J. Comput. Chem. 32, 1769-1771 (2011). [Comment on J. Comput. Chem. 31, 2526, (2010) and J. Comput. Chem. 31, 2510, (2010); summary of code changes]
DOI
56.
B. C. Norris, D. G. Sheppard, G. Henkelman, and C. W. Bielawski,
Kinetic and thermodynamic evaluation of the reversible N-heterocyclic carbene-isothiocyanate coupling reaction: Applications in latent catalysis,
J. Org. Chem. 76, 301-304 (2011).
DOI
2010
55.
C.-Y. Lu, D. E. Makarov, and G. Henkelman,
Communication: κ-dynamics—An exact method for accelerating rare event classical molecular dynamics,
J. Chem. Phys. 133, 201101 (2010).
DOI
54.
L. Xu and G. Henkelman,
Calculations of Li adsorption and diffusion on MgO(100) in comparison to Ca,
Phys. Rev. B 82, 115407 (2010).
DOI
53.
Z. D. Pozun and G. Henkelman,
A Model to optimize the selectivity of gas separation in membranes,
J. Membr. Sci. 364, 9-16 (2010).
DOI
52.
D. Sheppard, G. Henkelman, and O. A. von Lilienfeld,
Alchemical derivatives of reaction energetics,
J. Chem. Phys. 133, 084104 (2010).
DOI
2009
51.
L. Xu, D. Mei, and G. Henkelman,
Adaptive kinetic Monte Carlo simulation of methanol decomposition on Cu(100),
J. Chem. Phys. 131, 244520 (2009).
DOI
50.
N. S. Froemming and G. Henkelman,
Optimizing core-shell nanoparticle catalysts with a genetic algorithm,
J. Chem. Phys. 131, 234103 (2009).
DOI
49.
H. Kölpin, D. Music, G. Henkelman, and J. M. Schneider,
Phase stability of AlYB14 sputtered thin films,
J. Phys.: Condens. Matter 21, 355006 (2009).
DOI
48.
R. E. Palacios, W.-S. Chang, J. K. Grey, Y.-L. Chang, W. Miller, C.-Y. Lu, G. Henkelman, D. Zepeda, J. Ferraris, and P. Barbara,
Detailed single-molecule spectroelectrochemical studies of the oxidation of coonjugated polymers,
J. Phys. Chem. B 113, 14619-14628 (2009).
DOI
47.
B. M. Dickson, D. E. Makarov, and G. Henkelman,
Pitfalls of choosing an order parameter for rare event calculations,
J. Chem. Phys. 131, 074108 (2009).
DOI
46.
A. Pedersen, G Henkelman, J. Schiøtz, and H. Jónsson,
Long time scale simulation of a grain boundary in copper,
New J. Phys. 11, 073034 (2009).
DOI
45.
N. Shestopalov, T. Powell, G Henkelman, and G. Rodin,
Optimal control of electrostatic self-assembly of binary monolayers,
New J. Phys. 11, 053014 (2009).
DOI
44.
D. Mei, L. Xu, and G. Henkelman,
Potential energy surface of methanol decomposition on Cu(110),
J. Phys. Chem. C 113, 4522-4537 (2009).
DOI
43.
W. Tang and G. Henkelman,
Charge redistribution in core-shell nanoparticles to promote oxygen reduction,
J. Chem. Phys. 130, 194504 (2009).
DOI
42.
J. A. Farmer, C. T. Campbell, L. Xu, and G. Henkelman,
Defect sites and their distributions on MgO(100) by Li and Ca adsorption calorimetry,
J. Am. Chem. Soc. 131, 3098-3103 (2009).
DOI
41.
Y. Kim, T. A. Kirichenko, N. Kong, G. Henkelman, and S. K. Banerjee,
First-principles studies of small arsenic interstitial complexes in crystalline silicon,
Phys. Rev. B 79, 075201 (2009).
DOI
40.
W. Tang, E. Sanville, and G. Henkelman,
A grid-based Bader analysis algorithm without lattice bias,
J. Phys.: Condens. Matter 21, 084204 (2009).
DOI
2008
39.
H. Kölpin, D. Music, G. Henkelman, J. M. Schneider,
Phase stability and elastic properties of XMgB14 studied by ab initio calculations (X=Al, Ge, Si, C, Mg, Sc, Ti, V, Zr, Nb, Ta, Hf),
Phys. Rev. B 78, 054122 (2008).
DOI
38.
L. Xu and G. Henkelman,
Adaptive kinetic Monte Carlo for first-principles accelerated dynamics,
J. Chem. Phys. 129, 114104 (2008).
DOI
37.
R. A. Ojifinni, J. Gong, N. S. Froemming, D. W. Flaherty, M. Pan, G. Henkelman, and C. B. Mullins,
Carbonate formation and decomposition on atomic oxygen pre-covered Au(111),
J. Am. Chem. Soc. 130, 11250-11251 (2008).
DOI
36.
D. Mei, L. Xu, and G. Henkelman,
Dimer saddle point searches to determine the reactivity of formate on Cu(111),
J. Catal. 258, 44-51 (2008).
DOI
35.
S.-C. Li, Z. Zhang, D. Sheppard, B. D. Kay, J. M. White, Y. Du, I. Lyubinetsky, G. Henkelman, and Z. Dohnalek,
Intrinsic diffusion of hydrogen on rutile TiO2(110),
J. Am. Chem. Soc. 130, 9080-9888 (2008).
DOI
34.
V. Petkov, N. Bedford, M. R. Knecht, M. G. Weir, R. M. Crooks, W. Tang, G. Henkelman and A. Frenkel,
Periodicity and atomic ordering in nanosized particles of crystals,
J. Phys. Chem. C 112, 8907-8911 (2008).
DOI
33.
R. A. Ojifinni, N. S. Froemming, J. Gong, M. Pan, T. Kim, J. M. White, G. Henkelman, and C. B. Mullins,
Water enhanced low temperature CO oxidation and isotope effects on atomic oxygen covered Au(111),
J. Am. Chem. Soc. 130, 6801-6812 (2008).
DOI
32.
L. Xu and G. Henkelman,
Calculations of Ca adsorption on a MgO(100) surface: Determination of binding sites and growth mode,
Phys. Rev. B 77, 205404 (2008).
DOI
31.
D. Sheppard, R. Terrell, and G. Henkelman,
Optimization methods for finding minimum energy paths,
J. Chem. Phys. 128, 134106 (2008).
DOI
30.
J. Zhu, J. A. Farmer, N. Ruzycki, L. Xu, C. T. Campbell and G. Henkelman,
Calcium adsorption on MgO(100): Energetics, structure and role of defects,
J. Am. Chem. Soc. 130, 2314-2322 (2008).
DOI
29.
G. Henkelman,
Review of Mathematica 6.0,
J. Am. Chem. Soc. 130, 775 (2008).
DOI
2007 and earlier
28.
L. Xu, C. T. Campbell, H. Jónsson, and G. Henkelman,
Kinetic Monte Carlo simulations of Pd deposition and island growth on MgO(100),
Surf. Sci. 601, 3133-3142 (2007).
DOI
27.
E. Sanville, S. D. Kenny, R. Smith, and G. Henkelman,
Improved grid-based algorithm for Bader charge allocation,
J. Comp. Chem. 28, 899-908 (2007).
DOI
26.
J. L. Fernández, J. M. White, Y. Sun, W. Tang, G. Henkelman, and A. J. Bard,
Characterization and theory of electrocatalysts based on scanning electrochemical microscopy screening methods,
Langmuir 22, 10426-10431 (2006).
DOI
25.
L. Xu, G. Henkelman, C. T. Campbell, and H. Jónsson,
Pd diffusion on MgO(100): the role of defects and small cluster mobility,
Surf. Sci. 600, 1351-1362 (2006).
DOI
24.
G. Henkelman, A. Arnaldsson, and H. Jónsson,
Theoretical calculations of CH4 and H2 associative desorption from Ni(111): Could subsurface hydrogen play an important role?,
J. Chem. Phys. 124, 044706 (2006).
DOI
23.
G. Henkelman, A. Arnaldsson, and H. Jónsson,
A fast and robust algorithm for Bader decomposition of charge density,
Comput. Mater. Sci. 36, 354-360 (2006).
DOI
22.
G. Henkelman, M. X. LaBute and C.-S. Tung, P. W. Fenimore and B. H. McMahon,
Conformational dependence of a protein kinase phosphate transfer reaction,
Proc. Natl. Acad. Sci. USA 102, 15347-15351 (2005).
DOI
21.
L. Xu, G. Henkelman, C. T. Campbell, and H. Jónsson,
Small Pd clusters, up to the tetramer at least, are highly mobile on the MgO(100) surface,
Phys. Rev. Lett. 95, 146103 (2005).
DOI
20.
G. Henkelman, B. P. Uberuaga, D. J. Harris, J. H. Harding, and N. L. Allan,
MgO addimer diffusion on MgO(100): a comparison of ab initio and empirical models,
Phys. Rev. B 72, 115437 (2005).
DOI
19.
B. P. Uberuaga, R. Smith, A. R. Cleave, G. Henkelman, R. W. Grimes, A. F. Voter, and K. E. Sickafus,
Dynamical simulations of radiation damage and defect mobility in MgO,
Phys. Rev. B 71, 104102 (2005).
DOI
18.
B. P. Uberuaga, R. Smith, A. R. Cleave, G. Henkelman, R. W. Grimes, A. F. Voter, and K. E. Sickafus,
Exploring long-time response to radiation damage in MgO,
Nucl. Instr. & Methods B 228, 260-273 (2005).
DOI
17.
R. A. Olsen, G. J. Kroes, G. Henkelman, A. Arnaldsson, and H. Jónsson,
Comparison of methods for finding saddle points without knowledge of the final states,
J. Chem. Phys. 121, 9776-9792 (2004).
DOI
16.
B. P. Uberuaga, R. Smith, A. R. Cleave, F. Montalenti, G. Henkelman, R. W. Grimes, A. F. Voter, and K. E. Sickafus,
Structure and mobility of defects formed from collision cascades in MgO,
Phys. Rev. Lett. 92, 115505 (2004).
DOI
15.
F. Gao, G. Henkelman, W. J. Weber, L. R. Corrales and H. Jónsson,
Finding possible transition states of defects in silicon-carbide and alpha-iron using the dimer method,
Nucl. Instr. & Methods B 202, 1-7 (2003).
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).
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).
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).
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).
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).
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).
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]
