about
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivativesPhase stability of AlYB(14) sputtered thin films.Conformational dependence of a protein kinase phosphate transfer reaction.Model studies of heterogeneous catalytic hydrogenation reactions with gold.CO Oxidation at the Interface of Au Nanoclusters and the Stepped-CeO2(111) Surface by the Mars-van Krevelen Mechanism.CO Oxidation at the Interface between Doped CeO2 and Supported Au Nanoclusters.Computational screening of core@shell nanoparticles for the hydrogen evolution and oxygen reduction reactions.Control of selectivity in allylic alcohol oxidation on gold surfaces: the role of oxygen adatoms and hydroxyl species.A Systematic Investigation of p-Nitrophenol Reduction by Bimetallic Dendrimer Encapsulated NanoparticlesProbing the Limits of Conventional Extended X-ray Absorption Fine Structure Analysis Using Thiolated Gold Nanoparticles.Kinetic and thermodynamic evaluation of the reversible N-heterocyclic carbene-isothiocyanate coupling reaction: applications in latent catalysis.Efficient electrocatalytic oxidation of formic acid using Au@Pt dendrimer-encapsulated nanoparticles.Ridge-based bias potentials to accelerate molecular dynamics.Optimizing transition states via kernel-based machine learning.Linear topology in amorphous metal oxide electrochromic networks obtained via low-temperature solution processing.Detection of CO2•- in the Electrochemical Reduction of Carbon Dioxide in N,N-Dimethylformamide by Scanning Electrochemical Microscopy.Carbonate formation and decomposition on atomic oxygen precovered Au(111).Design of Pt-shell nanoparticles with alloy cores for the oxygen reduction reaction.Correction: Control of selectivity in allylic alcohol oxidation on gold surfaces: the role of oxygen adatoms and hydroxyl species.Oxygen and hydroxyl species induce multiple reaction pathways for the partial oxidation of allyl alcohol on gold.In situ Raman spectroscopy of LiFePO4: size and morphology dependence during charge and self-discharge.Kinetic Monte Carlo Study of Li Intercalation in LiFePO4.Mechanistic insights on ethanol dehydrogenation on Pd-Au model catalysts: a combined experimental and DFT study.Transformation of topologically close-packed β-W to body-centered cubic α-W: Comparison of experiments and computations.Self-Assembled Cu-Sn-S Nanotubes with High (De)Lithiation Performance.Water-enhanced low-temperature CO oxidation and isotope effects on atomic oxygen-covered Au(111).Communication: Calculations of the (2 × 1)-O reconstruction kinetics on Cu(110).Simple Synthesis of Nanocrystalline Tin Sulfide/N-Doped Reduced Graphene Oxide Composites as Lithium Ion Battery Anodes.Preface: Special Topic on Reaction Pathways.New Mechanism for Ferroelectricity in the Perovskite Ca2-xMnxTi2O6 Synthesized by Spark Plasma Sintering.Tunability of the Adsorbate Binding on Bimetallic Alloy Nanoparticles for the Optimization of Catalytic Hydrogenation.Correction to "Catalytic Activity of Pd/Cu Random Alloy Nanoparticles for Oxygen Reduction".Characterization of hydrogen bonding motifs in proteins: hydrogen elimination monitoring by ultraviolet photodissociation mass spectrometry.Unification of algorithms for minimum mode optimization.Basin constrained κ-dimer method for saddle point finding.Molecular dynamics saddle search adaptive kinetic Monte Carlo.Biased gradient squared descent saddle point finding method.Solid-state dimer method for calculating solid-solid phase transitions.Calculations of oxide formation on low-index Cu surfaces.Engineering the Mechanical Properties of Monolayer Graphene Oxide at the Atomic Level.
P50
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P50
description
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Graeme Henkelman
@ast
Graeme Henkelman
@en
Graeme Henkelman
@es
Graeme Henkelman
@nl
Graeme Henkelman
@sl
type
label
Graeme Henkelman
@ast
Graeme Henkelman
@en
Graeme Henkelman
@es
Graeme Henkelman
@nl
Graeme Henkelman
@sl
prefLabel
Graeme Henkelman
@ast
Graeme Henkelman
@en
Graeme Henkelman
@es
Graeme Henkelman
@nl
Graeme Henkelman
@sl
P1053
A-9301-2008
P106
P31
P3829
P3835
graeme-henkelman2
P496
0000-0002-0336-7153