List of works - Graeme Henkelman

A Systematic Investigation of p-Nitrophenol Reduction by Bimetallic Dendrimer Encapsulated Nanoparticles

scientific article

A combined theoretical and experimental EXAFS study of the structure and dynamics of Au147 nanoparticles

scientific article published in 2016

A computational study of supported Cu-based bimetallic nanoclusters for CO oxidation

scientific article published on 01 March 2018

A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives

scientific article (publication date: 15 October 1999)

A grid-based Bader analysis algorithm without lattice bias.

scientific article published on 30 January 2009

A highly efficient double-hierarchical sulfur host for advanced lithium-sulfur batteries.

scientific article published on 6 November 2017

A theoretical and experimental examination of systematic ligand-induced disorder in Au dendrimer-encapsulated nanoparticles

Adaptive kinetic Monte Carlo simulations of surface segregation in PdAu nanoparticles

scientific article published on 01 May 2019

Alchemical derivatives of reaction energetics ⬇️

scientific article published on August 28, 2010

Amethyrin-type expanded porphyrins that display anti-aromatic character upon protonation

scientific article published on 29 July 2020

Anomalous bulk modulus in vanadate spinels

scholarly article in Physical Review B, vol. 94 no. 16, October 2016

Atomistic Mechanisms of Binary Alloy Surface Segregation from Nanoseconds to Seconds Using Accelerated Dynamics

scientific article published on 07 June 2022

Basin constrained κ-dimer method for saddle point finding

scientific article published in October 2014

Behavior of Li Guest in KNb5O13Host with One-Dimensional Tunnels and Multiple Interstitial Sites

Benchmarks for Characterization of Minima, Transition States, and Pathways in Atomic, Molecular, and Condensed Matter Systems.

scientific article published in December 2014

Biased gradient squared descent saddle point finding method

scientific article published in May 2014

Bioinspired CNP Iron(II) Pincers Relevant to [Fe]-Hydrogenase (Hmd): Effect of Dicarbonyl versus Monocarbonyl Motifs in H2 Activation and Transfer Hydrogenation

scientific article published on 04 February 2020

CO Oxidation at the Interface between Doped CeO2 and Supported Au Nanoclusters

scientific article published on 31 July 2012

CO Oxidation at the Interface of Au Nanoclusters and the Stepped-CeO2(111) Surface by the Mars-van Krevelen Mechanism

scientific article published on 26 December 2012

Calculations of CO Oxidation over a Au/TiO2 Catalyst: A Study of Active Sites, Catalyst Deactivation, and Moisture Effects

Calculations of Li-Ion Diffusion in Olivine Phosphates

Calculations of Oxygen Adsorption-Induced Surface Reconstruction and Oxide Formation on Cu(100)

Calculations of oxide formation on low-index Cu surfaces

scientific article published in July 2016

Calculations of the pH-Dependent Onset Potential for CO Electrooxidation on Au(111)

scientific article published on 03 December 2018

Can Exciton-Delocalizing Ligands Facilitate Hot Hole Transfer from Semiconductor Nanocrystals?

Carbonate formation and decomposition on atomic oxygen precovered Au(111).

scientific article

Characterization of hydrogen bonding motifs in proteins: hydrogen elimination monitoring by ultraviolet photodissociation mass spectrometry

scientific article published on 19 July 2017

Chinese knot-like electrode design for advanced Li-S batteries

article

Chloride Flux Growth of Idiomorphic AWO4 (A = Sr, Ba) Single Microcrystals

Collective Atomic Displacements during Complex Phase Boundary Migration in Solid-Solid Phase Transformations

scientific article

Combined Experimental and Theoretical Study of the Structure of AuPt Nanoparticles Prepared by Galvanic Exchange

scientific article published on 05 December 2019

Communication: Calculations of the (2 × 1)-O reconstruction kinetics on Cu(110).

scientific article published in March 2017

Computational design of CO-tolerant Pt3M anode electrocatalysts for proton-exchange membrane fuel cells

scientific article published on 01 February 2019

Computational screening of core@shell nanoparticles for the hydrogen evolution and oxygen reduction reactions

scientific article published on December 2016

Conformational dependence of a protein kinase phosphate transfer reaction

scientific article

Control of selectivity in allylic alcohol oxidation on gold surfaces: the role of oxygen adatoms and hydroxyl species

scientific article published on February 2015

Correction to "Catalytic Activity of Pd/Cu Random Alloy Nanoparticles for Oxygen Reduction".

scientific article published on 5 June 2012

Correction: Control of selectivity in allylic alcohol oxidation on gold surfaces: the role of oxygen adatoms and hydroxyl species

scientific article published on 4 March 2015

Cu4SnS4-Rich Nanomaterials for Thin-Film Lithium Batteries with Enhanced Conversion Reaction

scientific article published on 03 September 2019

Database of atomistic reaction mechanisms with application to kinetic Monte Carlo

scientific article published in July 2012

Dehydrogenation Selectivity of Ethanol on Close-Packed Transition Metal Surfaces: A Computational Study of Monometallic, Pd/Au, and Rh/Au Catalysts

Design of Pt-shell nanoparticles with alloy cores for the oxygen reduction reaction

scientific article published on 23 September 2013

Design of a highly nanodispersed Pd-MgO/SiO(2) composite catalyst with multifunctional activity for CH(4) reforming.

scientific article

Detection of CO2•- in the Electrochemical Reduction of Carbon Dioxide in N,N-Dimethylformamide by Scanning Electrochemical Microscopy.

scientific article

Distributed replica dynamics.

scientific article published in November 2015

Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces

scientific article published on 01 November 2018

Efficient electrocatalytic oxidation of formic acid using Au@Pt dendrimer-encapsulated nanoparticles

scientific article published on 8 April 2013

Electrocatalytic Study of the Oxygen Reduction Reaction at Gold Nanoparticles in the Absence and Presence of Interactions with SnO Supports

scientific article published in 2018

Electrocatalytic Study of the Oxygen Reduction Reaction at Gold Nanoparticles in the Absence and Presence of Interactions with SnOx Supports

scientific article published in 2018

Electrochemical Activity of Dendrimer-Stabilized Tin Nanoparticles for Lithium Alloying Reactions.

scientific article published on 3 June 2015

Embedded atom method potential for hydrogen on palladium surfaces

scientific article published on 09 November 2020

Engineering the Mechanical Properties of Monolayer Graphene Oxide at the Atomic Level

scientific article published on 30 June 2016

Enhanced Activity Promoted by CeOx on a CoOx Electrocatalyst for the Oxygen Evolution Reaction

Enhanced Charge-Transfer Kinetics by Anion Surface Modification of LiFePO4

Ethanol Decomposition on Pd–Au Alloy Catalysts

Experimental and Theoretical Structural Investigation of AuPt Nanoparticles Synthesized Using a Direct Electrochemical Method

scientific article published on 11 May 2018

First principles study of photo-oxidation degradation mechanisms in P3HT for organic solar cells. ⬇️

scientific article published in May 2014

Formation of HONO from the NH3-promoted hydrolysis of NO2 dimers in the atmosphere.

scientific article

Guided self-assembly of electrostatic binary monolayers via isothermal-isobaric control

scientific article published in October 2011

H-bonding of an NH(3) gas molecule to H(2)O/Pt(111)--A barrier-free path

scientific article published in February 2016

Heterostructured Core–Shell Ni–Co@Fe–Co Nanoboxes of Prussian Blue Analogues for Efficient Electrocatalytic Hydrogen Evolution from Alkaline Seawater

scientific article published in 2023

Highly reversible oxygen redox in layered compounds enabled by surface polyanions

scientific article published on 08 July 2020

Hydrogen desorption from the surface and subsurface of cobalt

scientific article published on 03 July 2020

In Situ Raman Study of Phase Stability of α-Li3V2(PO4)3 upon Thermal and Laser Heating

In situ Raman spectroscopy of LiFePO4: size and morphology dependence during charge and self-discharge

scientific article published on 25 September 2013

Intermetallic Pd3Pb nanocubes with high selectivity for the 4-electron oxygen reduction reaction pathway

scientific article published on 14 January 2020

Intrinsic Activity of Metal Centers in Metal-Nitrogen-Carbon Single-Atom Catalysts for Hydrogen Peroxide Synthesis

scientific article published on 17 December 2020

Ionic and Electronic Conduction in TiNb2O7

scientific article published on 14 October 2019

Iron and Sulfur Precursors Affect Crystalline Structure, Speciation, and Reactivity of Sulfidized Nanoscale Zerovalent Iron

scientific article published on 23 September 2020

Kinetic Monte Carlo Study of Li Intercalation in LiFePO4.

scientific article published on 22 December 2017

Kinetic and thermodynamic evaluation of the reversible N-heterocyclic carbene-isothiocyanate coupling reaction: applications in latent catalysis

scientific article published in December 2010

Ligand-induced structural evolution of Pt55 nanoparticles: amine versus thiol

Linear topology in amorphous metal oxide electrochromic networks obtained via low-temperature solution processing

scientific article published on 22 August 2016

Lithium Insertion in Nanostructured TiO2(B) Architectures

article

Localized Mg-vacancy states in the thermoelectric material Mg2−δSi0.4Sn0.6

article published in 2016

Long time scale simulation of a grain boundary in copper

Low temperature dissociation of CO on manganese promoted cobalt(poly)

scientific article published on 01 March 2020

Mechanism of the CaIrO3post-perovskite phase transition under pressure

scholarly article in Physical Review B, vol. 88 no. 14, October 2013

Mechanistic insights on ethanol dehydrogenation on Pd-Au model catalysts: a combined experimental and DFT study.

scientific article published on 8 November 2017

Metal chalcogenide hollow polar bipyramid prisms as efficient sulfur hosts for Na-S batteries

scientific article published on 16 October 2020

Methods for Calculating Rates of Transitions with Application to Catalysis and Crystal Growth ⬇️

doctoral dissertation by Graeme Henkelman, Chemistry, University of Washington, 2001

MgO addimer diffusion on MgO(100): A comparison of ab initio and empirical models

scholarly article in Physical Review B, vol. 72 no. 11, September 2005

Model studies of heterogeneous catalytic hydrogenation reactions with gold

scientific article published on June 2013

Molecular dynamics saddle search adaptive kinetic Monte Carlo

scientific article published in June 2014

Morphological Dependence of Lithium Insertion in Nanocrystalline TiO2(B) Nanoparticles and Nanosheets

Multiple time scale simulations of metal crystal growth reveal the importance of multiatom surface processes

scientific article published on 21 March 2003

Na3MnZr(PO4)3: A High-Voltage Cathode for Sodium Batteries

scientific article published on 12 December 2018

New Mechanism for Ferroelectricity in the Perovskite Ca2-xMnxTi2O6 Synthesized by Spark Plasma Sintering.

scientific article published on 15 January 2018

O2 activation at the Au/MgO(001) interface boundary facilitates CO oxidation

scientific article published in February 2016

Optimization methods for finding minimum energy paths.

scientific article published in April 2008

Optimizing core-shell nanoparticle catalysts with a genetic algorithm.

scientific article published in December 2009

Optimizing transition states via kernel-based machine learning.

scientific article published in May 2012

Oxygen Reduction Reaction on Classically Immiscible Bimetallics: A Case Study of RhAu

Oxygen activity and peroxide formation as charge compensation mechanisms in Li2MnO3

Oxygen and hydroxyl species induce multiple reaction pathways for the partial oxidation of allyl alcohol on gold

scientific article published on 16 April 2014

Pair-distribution-function guided optimization of fingerprints for atom-centered neural network potentials

scientific article published on 01 June 2020

Pd diffusion on MgO(100): The role of defects and small cluster mobility

article

PdAu Alloy Nanoparticle Catalysts: Effective Candidates for Nitrite Reduction in Water

Periodicity and Atomic Ordering in Nanosized Particles of Crystals

Phase stability of AlYB(14) sputtered thin films

scientific article

Pitfalls of choosing an order parameter for rare event calculations.

scientific article

Preface: Special Topic on Reaction Pathways

scientific article

Probing the Limits of Conventional Extended X-ray Absorption Fine Structure Analysis Using Thiolated Gold Nanoparticles

scientific article published on 13 April 2015

Publisher's Note: "H-bonding of an NH3 gas molecule to H2O/Pt(111)--A barrier-free path" [J. Chem. Phys. 144, 054701 (2016)].

scientific article published in February 2016

Rare event molecular dynamics simulations of plasma induced surface ablation.

scientific article published in August 2014

Rational Design of Rhodium-Iridium Alloy Nanoparticles as Highly Active Catalysts for Acidic Oxygen Evolution

scientific article published on 01 November 2019

Removal of Interstitial H2O in Hexacyanometallates for a Superior Cathode of a Sodium-Ion Battery

article

Reversible Solid-State Isomerism of Azobenzene-Loaded Large-Pore Isoreticular Mg-CUK-1

scientific article published on 30 March 2020

Ridge-based bias potentials to accelerate molecular dynamics.

scientific article published in December 2015

Self-Assembled Cu-Sn-S Nanotubes with High (De)Lithiation Performance.

scientific article

Simple Synthesis of Nanocrystalline Tin Sulfide/N-Doped Reduced Graphene Oxide Composites as Lithium Ion Battery Anodes

scientific article

Small Pd Clusters, up to the Tetramer At Least, Are Highly Mobile on the MgO(100) Surface

scientific article published in Physical Review Letters

Sodium Intercalation Behavior of Layered NaxNbS2 (0 ≤ x ≤ 1)

Solid-state dimer method for calculating solid-solid phase transitions

scientific article published in May 2014

Solvation and Reaction of Ammonia in Molecularly Thin Water Films

Structural transformations in Li2MnSiO4: evidence that a Li intercalation material can reversibly cycle through a disordered phase

Structure Revealing H/D Exchange with Co-Adsorbed Hydrogen and Water on Gold.

scientific article

Sulfur Loading and Speciation Control the Hydrophobicity, Electron Transfer, Reactivity, and Selectivity of Sulfidized Nanoscale Zerovalent Iron

scientific article published on 12 March 2020

Suppressing the bipolar contribution to the thermoelectric properties of Mg2Si0.4Sn0.6 by Ge substitution

Synergistic Coupling of Metallic Cobalt Nitride Nanofibers and IrOx Nanoparticle Catalysts for Stable Oxygen Evolution

scholarly article by Su-Ho Cho et al published 9 August 2018 in Chemistry of Materials

Synthesis and Dual-Mode Electrochromism of Anisotropic Monoclinic Nb12O29 Colloidal Nanoplatelets

scientific article published on 27 July 2020

The effect of single pd atoms on the energetics of recombinative O2 desorption from Au(111)

Theoretical Studies of Self-Diffusion and Dopant Clustering in Semiconductors

scientific article published in September 2002

Theoretical Study of the Structural Evolution of a Na2FeMn(CN)6 Cathode upon Na Intercalation

Theoretical and Experimental Study of Vanadium-Based Fluorophosphate Cathodes for Rechargeable Batteries

Theoretical calculations of dissociative adsorption of CH4 on an Ir(111) surface

scientific article published on 01 January 2001

Thermal properties of size-selective nanoparticles: Effect of the particle size on Einstein temperature

Transformation of topologically close-packed β-W to body-centered cubic α-W: Comparison of experiments and computations

scientific article published in October 2017

Tunability of the Adsorbate Binding on Bimetallic Alloy Nanoparticles for the Optimization of Catalytic Hydrogenation.

scientific article

Unification of algorithms for minimum mode optimization

scientific article published in January 2014

Unusual Activity Trend for CO Oxidation on Pd(x)Au(140-x)@Pt Core@Shell Nanoparticle Electrocatalysts.

scientific article published on 19 June 2015

Unveiling the Role of Sulfur in Rapid Defluorination of Florfenicol by Sulfidized Nanoscale Zero-Valent Iron in Water under Ambient Conditions

Water-enhanced low-temperature CO oxidation and isotope effects on atomic oxygen-covered Au(111).

scientific article published on 30 April 2008

Well-Defined Nanoparticle Electrocatalysts for the Refinement of Theory

scientific article published on 28 October 2019

List of works by Graeme Henkelman

A Systematic Investigation of p-Nitrophenol Reduction by Bimetallic Dendrimer Encapsulated Nanoparticles

A combined theoretical and experimental EXAFS study of the structure and dynamics of Au147 nanoparticles

A computational study of supported Cu-based bimetallic nanoclusters for CO oxidation

A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives

A grid-based Bader analysis algorithm without lattice bias.

A highly efficient double-hierarchical sulfur host for advanced lithium-sulfur batteries.

A theoretical and experimental examination of systematic ligand-induced disorder in Au dendrimer-encapsulated nanoparticles

Adaptive kinetic Monte Carlo simulations of surface segregation in PdAu nanoparticles

Alchemical derivatives of reaction energetics ⬇️

Amethyrin-type expanded porphyrins that display anti-aromatic character upon protonation

Anomalous bulk modulus in vanadate spinels

Atomistic Mechanisms of Binary Alloy Surface Segregation from Nanoseconds to Seconds Using Accelerated Dynamics

Basin constrained κ-dimer method for saddle point finding

Behavior of Li Guest in KNb5O13Host with One-Dimensional Tunnels and Multiple Interstitial Sites

Benchmarks for Characterization of Minima, Transition States, and Pathways in Atomic, Molecular, and Condensed Matter Systems.

Biased gradient squared descent saddle point finding method

Bioinspired CNP Iron(II) Pincers Relevant to [Fe]-Hydrogenase (Hmd): Effect of Dicarbonyl versus Monocarbonyl Motifs in H2 Activation and Transfer Hydrogenation

CO Oxidation at the Interface between Doped CeO2 and Supported Au Nanoclusters

CO Oxidation at the Interface of Au Nanoclusters and the Stepped-CeO2(111) Surface by the Mars-van Krevelen Mechanism

Calculations of CO Oxidation over a Au/TiO2 Catalyst: A Study of Active Sites, Catalyst Deactivation, and Moisture Effects

Calculations of Li-Ion Diffusion in Olivine Phosphates

Calculations of Oxygen Adsorption-Induced Surface Reconstruction and Oxide Formation on Cu(100)

Calculations of oxide formation on low-index Cu surfaces

Calculations of the pH-Dependent Onset Potential for CO Electrooxidation on Au(111)

Can Exciton-Delocalizing Ligands Facilitate Hot Hole Transfer from Semiconductor Nanocrystals?

Carbonate formation and decomposition on atomic oxygen precovered Au(111).

Characterization of hydrogen bonding motifs in proteins: hydrogen elimination monitoring by ultraviolet photodissociation mass spectrometry

Chinese knot-like electrode design for advanced Li-S batteries

Chloride Flux Growth of Idiomorphic AWO4 (A = Sr, Ba) Single Microcrystals

Collective Atomic Displacements during Complex Phase Boundary Migration in Solid-Solid Phase Transformations

Combined Experimental and Theoretical Study of the Structure of AuPt Nanoparticles Prepared by Galvanic Exchange

Communication: Calculations of the (2 × 1)-O reconstruction kinetics on Cu(110).

Computational design of CO-tolerant Pt3M anode electrocatalysts for proton-exchange membrane fuel cells

Computational screening of core@shell nanoparticles for the hydrogen evolution and oxygen reduction reactions

Conformational dependence of a protein kinase phosphate transfer reaction

Control of selectivity in allylic alcohol oxidation on gold surfaces: the role of oxygen adatoms and hydroxyl species

Correction to "Catalytic Activity of Pd/Cu Random Alloy Nanoparticles for Oxygen Reduction".

Correction: Control of selectivity in allylic alcohol oxidation on gold surfaces: the role of oxygen adatoms and hydroxyl species

Cu4SnS4-Rich Nanomaterials for Thin-Film Lithium Batteries with Enhanced Conversion Reaction

Database of atomistic reaction mechanisms with application to kinetic Monte Carlo

Dehydrogenation Selectivity of Ethanol on Close-Packed Transition Metal Surfaces: A Computational Study of Monometallic, Pd/Au, and Rh/Au Catalysts

Design of Pt-shell nanoparticles with alloy cores for the oxygen reduction reaction

Design of a highly nanodispersed Pd-MgO/SiO(2) composite catalyst with multifunctional activity for CH(4) reforming.

Detection of CO2•- in the Electrochemical Reduction of Carbon Dioxide in N,N-Dimethylformamide by Scanning Electrochemical Microscopy.

Distributed replica dynamics.

Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces

Efficient electrocatalytic oxidation of formic acid using Au@Pt dendrimer-encapsulated nanoparticles

Electrocatalytic Study of the Oxygen Reduction Reaction at Gold Nanoparticles in the Absence and Presence of Interactions with SnO Supports

Electrocatalytic Study of the Oxygen Reduction Reaction at Gold Nanoparticles in the Absence and Presence of Interactions with SnOx Supports

Electrochemical Activity of Dendrimer-Stabilized Tin Nanoparticles for Lithium Alloying Reactions.

Embedded atom method potential for hydrogen on palladium surfaces

Engineering the Mechanical Properties of Monolayer Graphene Oxide at the Atomic Level

Enhanced Activity Promoted by CeOx on a CoOx Electrocatalyst for the Oxygen Evolution Reaction

Enhanced Charge-Transfer Kinetics by Anion Surface Modification of LiFePO4

Ethanol Decomposition on Pd–Au Alloy Catalysts

Experimental and Theoretical Structural Investigation of AuPt Nanoparticles Synthesized Using a Direct Electrochemical Method

First principles study of photo-oxidation degradation mechanisms in P3HT for organic solar cells. ⬇️

Formation of HONO from the NH3-promoted hydrolysis of NO2 dimers in the atmosphere.

Guided self-assembly of electrostatic binary monolayers via isothermal-isobaric control

H-bonding of an NH(3) gas molecule to H(2)O/Pt(111)--A barrier-free path

Heterostructured Core–Shell Ni–Co@Fe–Co Nanoboxes of Prussian Blue Analogues for Efficient Electrocatalytic Hydrogen Evolution from Alkaline Seawater

Highly reversible oxygen redox in layered compounds enabled by surface polyanions

Hydrogen desorption from the surface and subsurface of cobalt

In Situ Raman Study of Phase Stability of α-Li3V2(PO4)3 upon Thermal and Laser Heating

In situ Raman spectroscopy of LiFePO4: size and morphology dependence during charge and self-discharge

Intermetallic Pd3Pb nanocubes with high selectivity for the 4-electron oxygen reduction reaction pathway

Intrinsic Activity of Metal Centers in Metal-Nitrogen-Carbon Single-Atom Catalysts for Hydrogen Peroxide Synthesis

Ionic and Electronic Conduction in TiNb2O7

Iron and Sulfur Precursors Affect Crystalline Structure, Speciation, and Reactivity of Sulfidized Nanoscale Zerovalent Iron

Kinetic Monte Carlo Study of Li Intercalation in LiFePO4.

Kinetic and thermodynamic evaluation of the reversible N-heterocyclic carbene-isothiocyanate coupling reaction: applications in latent catalysis

Ligand-induced structural evolution of Pt55 nanoparticles: amine versus thiol

Linear topology in amorphous metal oxide electrochromic networks obtained via low-temperature solution processing

Lithium Insertion in Nanostructured TiO2(B) Architectures

Localized Mg-vacancy states in the thermoelectric material Mg2−δSi0.4Sn0.6

Long time scale simulation of a grain boundary in copper

Low temperature dissociation of CO on manganese promoted cobalt(poly)

Mechanism of the CaIrO3post-perovskite phase transition under pressure

Mechanistic insights on ethanol dehydrogenation on Pd-Au model catalysts: a combined experimental and DFT study.