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Hannes Jónsson - Professor

Hannes Jónsson

–

School of Engineering and Natural Sciences

Hannes Jónsson

Professor

Adjunkt Professor at Brown University (research)

Location
VR-3
Phone
525 - 0000 8923560
Email
hj [at] hi.is

Unit
Faculty of Physical Sciences
Website
https://hj.hi.is/indexE.html
Published Work
Hannes Jónsson - published work

Curriculum Vitae
Hannes Jónsson - Curriculum Vitae
ORCID site
https://orcid.org/0000-0001-8285-5421
Research portal – Hannes Jónsson

Published works

2026

Tuning Molecular Motors with tert-Butyl and Fluorinated tert-Butyl GroupsJournal of Physical Chemistry A
Methodological Frameworks for Computational ElectrocatalysisSmall Methods
Adaptive Pruning for Increased Robustness and Reduced Computational Overhead in Gaussian Process Accelerated Saddle Point SearchesChemPhysChem

2025

Fine Tuning of the Rotational Speed of Light-Driven, Second-Generation Molecular Motors by Fluorine SubstitutionJournal of Physical Chemistry Letters
Multiple Adsorption of CO Molecules on Transition Metal Substitutional Impurities in Copper SurfacesChemCatChem
Identification of mechanisms of magnetic transitions using an efficient method for converging on first-order saddle pointsPhysical Review B
Efficient Implementation of Gaussian Process Regression Accelerated Saddle Point Searches with Application to Molecular ReactionsJournal of Chemical Theory and Computation
Localized and Delocalized Charge Distribution in a Diamine Cation and Rydberg Excited StateJournal of Physical Chemistry Letters
Neural-Network-Based Selective Configuration Interaction Approach to Molecular Electronic StructureJournal of Chemical Theory and Computation
Coexisting mechanisms of thermally driven magnetization reversal in shakti spin ice systemsPhysical Review Research
Decoherence and vibrational energy relaxation of the electronically excited PtPOP complex in solutionJournal of Chemical Physics
Neural-Network-Based Selective Configuration Interaction Approach to Molecular Electronic StructureJournal of Chemical Theory and Computation

2024

Single-Atom Substituents in Copper Surfaces May Adsorb Multiple CO MoleculesJournal of Physical Chemistry Letters
Silver Electrodes Are Highly Selective for CO in CO₂ Electroreduction due to Interplay between Voltage Dependent Kinetics and ThermodynamicsJournal of Physical Chemistry Letters
GPAWJournal of Chemical Physics
Doping-Induced Enhancement of Hydrogen Evolution at MoS₂ ElectrodesChemPhysChem
Characterization of Deformational Isomerization Potential and Interconversion Dynamics with Ultrafast X-ray Solution ScatteringJournal of the American Chemical Society
Evidence of Sharp Transitions between Octahedral and Capped Trigonal Prism States of the Solvation Shell of the Aqueous Fe³⁺ IonJournal of Physical Chemistry Letters
Improved Initialization of Optimal Path Calculations Using Sequential Traversal over the Image-Dependent Pair Potential SurfaceJournal of Chemical Theory and Computation

2023

Calculations of Excited Electronic States by Converging on Saddle Points Using Generalized Mode FollowingJournal of Chemical Theory and Computation
On the Challenge of Obtaining an Accurate Solvation Energy Estimate in Simulations of ElectrocatalysisTopics in Catalysis
Electric field induced release of guest molecules from clathrate hydrates and its consequences for electrochemical CO₂ conversionChemical Physics
Stability of hopfions in bulk magnets with competing exchange interactionsPhysical Review B
Stability of magnetic skyrmionsPhysical Review B
Electronic excitations of the charged nitrogen-vacancy center in diamond obtained using time-independent variational density functional calculationsSciPost Physics
Orbital-optimized density functional calculations of molecular Rydberg excited states with real space grid representation and self-interaction correctionJournal of Chemical Physics
Sulfur-deficient edges as active sites for hydrogen evolution on MoS₂Physical Chemistry Chemical Physics
A general-purpose machine learning Pt interatomic potential for an accurate description of bulk, surfaces, and nanoparticlesJournal of Chemical Physics
Is the doped MoS₂ basal plane an efficient hydrogen evolution catalyst? Calculations of voltage-dependent activation energyPhysical Chemistry Chemical Physics

2022

Indirect mechanism of Au adatom diffusion on the Si(100) surfacePhysical Review B
New Insights into the Volume Isotope Effect of Ice Ih from Polarizable Many-Body PotentialsJournal of Physical Chemistry Letters
Lifetime of skyrmions in discrete systems with infinitesimal lattice constantJournal of Magnetism and Magnetic Materials
Reassignment of magic numbers for icosahedral Au clustersNanoscale
Simulations of the Electrochemical Oxidation of Pt Nanoparticles of Various ShapesJournal of Physical Chemistry C
Kinetic Monte Carlo Simulation Studies of the Shape of Islands on Close-Packed SurfacesJournal of the Electrochemical Society
Transferable Potential Function for Flexible H₂O Molecules Based on the Single-Center Multipole ExpansionJournal of Chemical Theory and Computation
Variational Density Functional Calculations of Excited StatesJournal of Physical Chemistry Letters
Mechanism of Interlayer Transport on a Growing Au(111) SurfaceSurfaces and Interfaces
Polarizable Force Field for Acetonitrile Based on the Single-Center Multipole ExpansionJournal of Physical Chemistry B

2021

Localized and Delocalized States of a Diamine CationJournal of Physical Chemistry Letters
Assessment of the Accuracy of Density Functionals for Calculating Oxygen Reduction Reaction on Nitrogen-Doped GrapheneJournal of Chemical Theory and Computation
Observation of Electric-Field-Induced Liberation of Guest Molecules from Clathrate HydrateJournal of Physical Chemistry Letters
Fast and robust algorithm for energy minimization of spin systems applied in an analysis of high temperature spin configurations in terms of skyrmion densityComputer Physics Communications
Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector followingJournal of Chemical Theory and Computation
Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane-Wave Basis SetJournal of Chemical Theory and Computation
Direct energy minimization based on exponential transformation in density functional calculations of finite and extended systemsComputer Physics Communications
Competing HCOOH and CO Pathways in CO₂Electroreduction at Copper ElectrodesJournal of Physical Chemistry C
Elastic Collision Based Dynamic Partitioning Scheme for Hybrid SimulationsJournal of Chemical Theory and Computation
Mn dimer can be described accurately with density functional calculations when self-interaction correction is appliedJournal of Physical Chemistry Letters

2020

Atomic and electronic structures of a vacancy in amorphous siliconPhysical Review B
Variational Density Functional Calculations of Excited States via Direct OptimizationJournal of Chemical Theory and Computation
Variational calculations of excited states via direct optimization of the orbitals in DFTFaraday Discussions
On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizerPhysical Chemistry Chemical Physics
Stability of long-lived antiskyrmions in the Mn-Pt-Sn tetragonal Heusler materialPhysical Review B
Minimum Mode Saddle Point Searches Using Gaussian Process Regression with Inverse-Distance Covariance FunctionJournal of Chemical Theory and Computation
Fully self-consistent calculations of magnetic structure within non-collinear Alexander-Anderson modelNanosystems: Physics, Chemistry, Mathematics
Magnetic skyrmion annihilation by quantum mechanical tunnelingNew Journal of Physics
Efficient optimization method for finding minimum energy paths of magnetic transitionsJournal of Physics Condensed Matter
Skyrmions in antiferromagnetsJournal of Applied Physics
Coupled quasimonopoles in chiral magnetsPhysical Review B
NWChemJournal of Chemical Physics

2019

Nudged Elastic Band Calculations Accelerated with Gaussian Process Regression Based on Inverse Interatomic DistancesJournal of Chemical Theory and Computation
Elucidation of temperature-programmed desorption of high-coverage hydrogen on Pt(211), Pt(221), Pt(533) and Pt(553) based on density functional theory calculationsPhysical Chemistry Chemical Physics
Determination of the structure and properties of an edge dislocation in rutile TiO2Acta Materialia
ErratumJournal of Physical Chemistry C
Addition toJournal of Physical Chemistry C
Polarizable Embedding with a Transferable H₂O Potential Function IIJournal of Chemical Theory and Computation
Simulations of the Oxidation and Degradation of Platinum ElectrocatalystsSmall
Polarizable Embedding with a Transferable H₂O Potential Function IJournal of Chemical Theory and Computation
R-NEBJournal of Chemical Theory and Computation
Density functional theory calculations and thermodynamic analysis of bridgmanite surface structurePhysical Chemistry Chemical Physics
Effect of H adsorption on the magnetic properties of an Fe island on a W(110) surfacePhysical Review B
Density Functional Theory Calculations and Thermodynamic Analysis of the Forsterite Mg₂SiO₄(010) SurfaceJournal of Physical Chemistry C
Assessment of constant-potential implicit solvation calculations of electrochemical energy barriers for h₂ evolution on ptJournal of Physical Chemistry C
SpiritPhysical Review B

2018

Lifetime of racetrack skyrmionsScientific Reports
Exploring potential energy surfaces with saddle point searches
Efficient evaluation of atom tunneling combined with electronic structure calculationsJournal of Chemical Physics
Skyrmions in racetracks: Annihilation mechanisms and lifetimeScientific Reports
Duplication, Collapse, and Escape of Magnetic Skyrmions Revealed Using a Systematic Saddle Point Search MethodPhysical Review Letters
Calculations of Product Selectivity in Electrochemical CO2 ReductionACS Catalysis
Reply toNature Communications
Reassignment of 'magic numbers' for Au clusters of decahedral and FCC structural motifsNanoscale
Models of the energy landscape characterizing an element of a shakti spin latticeNanosystems: Physics, Chemistry, Mathematics

2017

Coherence in nonradiative transitionsPhysical Chemistry Chemical Physics
Energy surface and lifetime of magnetic skyrmionsJournal of Magnetism and Magnetic Materials
Calculations of the onset temperature for tunneling in multispin systemsNanosystems: Physics, Chemistry, Mathematics
Nanocluster structure deduced from AC-STEM images coupled to theoretical modellingNanosystems: Physics, Chemistry, Mathematics
Instantons describing tunneling between magnetic states at finite temperatureNanosystems: Physics, Chemistry, Mathematics
Calculations of switching field and energy barrier for magnetic islands with perpendicular anisotropyNanosystems: Physics, Chemistry, Mathematics
A Real-Space Grid Implementation of QM/MM Electrostatic Embedding and Application to a Solvated Diplatinum ComplexJournal of Chemical Theory and Computation
Energy surface and transition rates in a hexagonal element of spin iceJournal of Physics: Conference Series
Truncated minimum energy path method for finding first order saddle pointsNanosystems: Physics, Chemistry, Mathematics
Thermal stability of magnetic states in submicron magnetic islandsNanosystems: Physics, Chemistry, Mathematics
Nudged elastic band calculations accelerated with Gaussian process regressionJournal of Chemical Physics
Atomic Scale Formation Mechanism of Edge Dislocation Relieving Lattice Strain in a GeSi overlayer on Si(001)Scientific Reports
The effect of confinement and defects on the thermal stability of skyrmionsPhysica B: Condensed Matter
The effect of temperature and external field on transitions in elements of kagome spin iceNew Journal of Physics
Optimal atomic structure of amorphous silicon obtained from density functional theory calculationsNew Journal of Physics
Observation of Structural Wavepacket MotionJournal of Physical Chemistry Letters
Ultrafast X-ray absorption study of longitudinal-transverse phonon coupling in electrolyte aqueous solutionPhysical Chemistry Chemical Physics
Atomic scale simulations of heterogeneous electrocatalysisAdvances in Physics: X
First-principles Green's-function method for surface calculationsPhysical Review B
Magnetic exchange force microscopyNanoscale
Long-Time scale simulations of tunneling-Assisted diffusion of hydrogen on Ice surfaces at low temperatureJournal of Physical Chemistry C
Theory and Applications of Generalized Pipek-Mezey Wannier FunctionsJournal of Chemical Theory and Computation
Improved minimum mode following method for finding first order saddle pointsJournal of Chemical Theory and Computation
Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum ComplexJournal of Chemical Theory and Computation

2016

Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew-Zunger Self-Interaction Correction to Density Functional TheoryJournal of Chemical Theory and Computation
Global transition path search for dislocation formation in Ge on Si(001)Computer Physics Communications
Classical to quantum mechanical tunneling mechanism crossover in thermal transitions between magnetic statesFaraday Discussions
Charge Localization in a diamine cation: A rigorous test of energy functionals for electronic systemsNature Communications
Rate of thermal transitions in kagome spin iceJournal of Physics: Conference Series
Efficient dynamical correction of the transition state theory rate estimate for a flat energy barrierJournal of Chemical Physics
Mechanism and activation energy of magnetic skyrmion annihilation obtained from minimum energy path calculationsPhysical Review B
Minimum energy path calculations with Gaussian process regressionNanosystems: Physics, Chemistry, Mathematics
Minimum energy path for the nucleation of misfit dislocations in Ge/Si(0 0 1) heteroepitaxyModelling and Simulation in Materials Science and Engineering
Complex orbitals, multiple local minima, and symmetry breaking in perdew-zunger self-interaction corrected density functional theory calculationsJournal of Chemical Theory and Computation
Faraday efficiency and mechanism of electrochemical surface reactionsFaraday Discussions
Self-Interaction Corrected Functional Calculations of a Dipole-Bound Molecular AnionJournal of Physical Chemistry Letters
FundamentalsFaraday Discussions
Qualitative insight and quantitative analysis of the effect of temperature on the coercivity of a magnetic systemAIP Advances
Charge localization in a diamine cation provides a test of energy functionals and self-interaction correctionNature Communications
Application to large systemsFaraday Discussions
Crossover temperature for quantum tunnelling in spin systemsJournal of Physics: Conference Series
Tip-surface interaction and rate of magnetic transitionsJournal of Physics: Conference Series

2015

Removing external degrees of freedom from transition-state search methods using quaternionsJournal of Chemical Theory and Computation
Ultrafast structural pathway of charge transfer in n, n, n ′, n ′-tetramethylethylenediamineJournal of Physical Chemistry A
Theoretical calculations of electrochemical reduction of CO2 at cu and cu-au nanoparticles
Magic-number gold nanoclusters with diameters from 1 to 3.5 nmNano Letters
ErratumJournal of Chemical Theory and Computation
Method for finding mechanism and activation energy of magnetic transitions, applied to skyrmion and antivortex annihilationComputer Physics Communications
Transition state theory approach to polymer escape from a one dimensional potential wellJournal of Chemical Physics
Towards an optimal gradient-dependent energy functional of the PZ-SIC formProcedia Computer Science
Calculations of Al dopant in α-quartz using a variational implementation of the Perdew-Zunger self-interaction correctionNew Journal of Physics
Computational study of electrochemical CO₂ reduction at transition metal electrodesProcedia Computer Science
ErratumJournal of Chemical Theory and Computation
ErratumComputational Materials Science
Long-Time-Scale Simulations of H₂O Admolecule Diffusion on Ice Ih(0001) SurfacesJournal of Physical Chemistry C
Improved tight-binding charge transfer model and calculations of energetics of a step on the rutile TiO₂(110) surfaceJournal of Physical Chemistry C

2014

EONModelling and Simulation in Materials Science and Engineering
Pipek-mezey orbital localization using various partial charge estimatesJournal of Chemical Theory and Computation
Catalytic activity of Pt nano-particles in H2 formationTopics in Catalysis
Self-interaction corrected density functional calculations of Rydberg states of molecular clusters: N,N-dimethylisopropylamineJournal of Physical Chemistry
Molecular reordering processes on ice (0001) surfaces from long timescale simulationsJournal of Chemical Physics
Ultrafast structural dynamics in Rydberg excited N,N,N′,N′-tetramethylethylenediamineChemical Science
Navigation on the energy surface of the noncollinear Alexander-Anderson modelNanosystems: Physics, Chemistry, Mathematics
Variational, self-consistent implementation of the Perdew-Zunger self-interaction correction with complex optimal orbitalsJournal of Chemical Theory and Computation
Polymer escape from a confining potentialJournal of Chemical Physics
Adsorption of water dimer on platinum(111)ACS Nano
Catalytic activity of Pt nano-particles for H₂ formationTopics in Catalysis
Effect of magnetic states on the reactivity of an FCC(111) iron surfaceJournal of Physical Chemistry C
Improved initial guess for minimum energy path calculationsJournal of Chemical Physics
Calculations of magnetic states and minimum energy paths of transitions using a noncollinear extension of the Alexander-Anderson model and a magnetic force theoremPhysical Review B - Condensed Matter and Materials Physics
Geothermal model calibration using a global minimization algorithm based on finding saddle points and minima of the objective functionComputers and Geosciences

2013

Dynamics of basaltic glass dissolution - Capturing microscopic effects in continuum scale modelsGeochimica et Cosmochimica Acta
Size and shape dependence of thermal spin transitions in NanoislandsPhysical Review Letters
Potential energy surfaces and rates of spin transitionsZeitschrift fur Physikalische Chemie
Molecular rearrangement reactions in the gas phase triggered by electron attachmentPhysical Chemistry Chemical Physics
Hydrogen adsorption and desorption at the Pt(110)-(1×2) surfacePhysical Chemistry Chemical Physics
Catalytic activity of platinum nanoparticles for H2 formation
Effect of hydrogen adsorption on the magnetic properties of a surface nanocluster of ironPhysical Review B - Condensed Matter and Materials Physics
Unitary optimization of localized molecular orbitalsJournal of Chemical Theory and Computation
Self-interaction corrected density functional calculations of molecular Rydberg statesJournal of Chemical Physics
ErratumPhysical Chemistry Chemical Physics
A transferable H₂O interaction potential based on a single center multipole expansionPhysical Chemistry Chemical Physics

2012

Long-timescale simulations of diffusion in molecular solidsPhysical Chemistry Chemical Physics
The effect of coadsorbed water on the stability, configuration and interconversion of formyl (HCO) and hydroxymethylidyne (COH) on platinum (1 1 1)Chemical Physics Letters
Simulated annealing with coarse graining and distributed computing
A method for finding the ridge between saddle points applied to rare event rate estimatesPhysical Chemistry Chemical Physics
Path optimization with application to tunneling
Optimization of functionals of orthonormal functions in the absence of unitary invariance
Reentrant mechanism for associative desorptionPhysical Review Letters
The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small moleculesJournal of Chemical Physics
Geothermal model calibration using a global minimization algorithm based on finding saddle points as well as minima of the objective functionTHOUGH Symposium 2012
Multidimensional reactive transport modeling of CO₂ mineral sequestration in basalts at the Hellisheidi geothermal field, IcelandInternational Journal of Greenhouse Gas Control
Development and evaluation of a thermodynamic dataset for phases of interest in CO₂ mineral sequestration in basaltic rocksChemical Geology
Water adsorption and diffusion on Pt(111), kinks and stepsNorth American Catalysis Society Meeting, Detroit
Adsorption of water monomer and clusters on platinum(111) terrace and related steps and kinks II. Surface diffusionSurface Science
Solar hydrogen production with semiconductor metal oxidesPhysical Chemistry Chemical Physics
A theoretical evaluation of possible transition metal electro-catalysts for N₂ reductionPhysical Chemistry Chemical Physics
Local density of states analysis using Bader decomposition for N ₂ and CO ₂ adsorbed on Pt(110)-(1 × 2) electrodesJournal of Chemical Physics
Harmonic transition-state theory of thermal spin transitionsPhysical Review B - Condensed Matter and Materials Physics
Global Optimization of Reservoir Models by Mapping Out Object Function Minima and Saddle PointsThirty-Seventh Workshop on Geothermal Reservoir Engineering at Stanford University

2011

Experimental and theoretical study of the metastable decay of negatively charged nucleosides in the gas phasePhysical Chemistry Chemical Physics
Simulation of surface processesProceedings of the National Academy of Sciences of the United States of America
Importance of complex orbitals in calculating the self-interaction corrected ground state of atomsPhysical Chemistry Chemical Physics
Efficient sampling of saddle points with the minimum-mode following methodSIAM Journal on Scientific Computing
Parallel implementation of Î?-point pseudopotential plane-wave DFT with exact exchangeJournal of Computational Chemistry
Importance of complex orbitals in calculating the self-interaction- corrected ground state of atomsPhysical Review A - Atomic, Molecular, and Optical Physics

2010

Modeling the electrochemical hydrogen oxidation and evolution reactions on the basis of density functional theory calculationsJournal of Physical Chemistry C
Combined experimental and theoretical study on the nature and the metastable decay pathways of the thymine ion fragment [M-H]⎯.Conference Series of the Symposium on Atomic, Cluster and Surface Physics
ErratumJournal of Physical Chemistry C
Adsorption of water monomer and clusters on platinum(111) terrace and related steps and kinksSurface Science
Distributed implementation of the adaptive kinetic Monte Carlo methodMathematics and Computers in Simulation

2009

Ground state and metastable states of metallic magnetic nanostructuresProceedings of the XIII symposium on Nanophysics and Nanoelectronics
Long time scale simulation of a grain boundary in copperNew Journal of Physics
Finding mechanism of transitions in complex systemsJournal of Physics Condensed Matter
The effect of co-adsorbed water on the stability and configuration of formyl (HCO) and hydroxymethylidyne (COH) intermediates on pt(111)
Simulations of hydrogen diffusion at grain boundaries in aluminumActa Materialia
Comparison of quantum dynamics and quantum transition state theory estimates of the H + CH4 reaction rateJournal of Physical Chemistry A

2008

Water interaction and diffusion on platinum surfaces
Simulations of the fragmentation of the [V-H]^- anions as formed upon DEA to L-valineJournal of Physics: Conference Series
Calculations of dislocation mobility using Nudged Elastic Band method and first principles DFT calculationsPhilosophical Magazine
Theoretical study of kinks on screw dislocation in siliconPhysical Review B - Condensed Matter and Materials Physics

2007

Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrodePhysical Chemistry Chemical Physics
Kinetic Monte Carlo simulations of Pd deposition and island growth on MgO(1 0 0)Surface Science
Combined experimental and theoretical study on the nature and the metastable decay pathways of the amino acid ion fragment [M-H]^-Angewandte Chemie - International Edition

2006

Theoretical calculations of CH ₄ and H ₂ associative desorption from Ni(111)Journal of Chemical Physics
Characterization of exciton self-trapping in amorphous silicaJournal of Non-Crystalline Solids
Pd diffusion on MgO(1 0 0)Surface Science
A fast and robust algorithm for Bader decomposition of charge densityComputational Materials Science
Calculations of release temperature of hydrogen storage materials
Predicting catalysisJournal of Physical Chemistry B

2005

Optimization of hyperplanar transition statesComputer Physics Communications
Small Pd clusters, up to the tetramer at least, are highly mobile on the MgO(100) surfacePhysical Review Letters
Silica glass structure generation for ab initio calculations using small samples of amorphous silicaPhysical Review B - Condensed Matter and Materials Physics
Cleavage and recovery of molecular water in silicaJournal of Physical Chemistry B
Hydrogen storage in magnesium based alloysACS Division of Fuel Chemistry, Preprints
Hydrogen storage in magnesium based alloysACS National Meeting Book of Abstracts
What determines the sticking probability of water molecules on ice?Physical Review Letters

2004

Origin of the overpotential for oxygen reduction at a fuel-cell cathodeJournal of Physical Chemistry B
Comparison of methods for finding saddle points without knowledge of the final statesJournal of Chemical Physics

2003

Finding possible transition states of defects in silicon-carbide and alpha-iron using the dimer methodNuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Multiple time scale simulations of metal crystal growth reveal the importance of multiatom surface processesPhysical Review Letters
An ab initio study of self-trapped excitons in α-quartzJournal of Chemical Physics
Multiple time scale simulations of metal crystal growth reveal the importance of multiatom surface processesPhysical Review Letters

2002

Simulations of dopant clustering in silicon
Theoretical studies of self-diffusion and dopant clustering in semiconductorsPhysica Status Solidi (B) Basic Research
Dimer method long time scale simulations of surface growth

2001

Theoretical calculations of dissociative adsorption of CH₄ on an Ir(111) surfacePhysical Review Letters
Theoretical investigations of diffusion and clustering in semiconductors
Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event tableJournal of Chemical Physics
Migration of O vacancies in α-quartzPhysical Review B - Condensed Matter and Materials Physics
Optimization of hyperplanar transition statesJournal of Chemical Physics
Diffusion and Island formation on the ice Ih basal plane surfaceComputational Materials Science
Simulations of long time scale dynamics using the dimer methodMaterials Research Society Symposium - Proceedings

2000

Theoretical studies of atomic-scale processes relevant to crystal growthAnnual Review of Physical Chemistry
Climbing image nudged elastic band method for finding saddle points and minimum energy pathsJournal of Chemical Physics
Self-trapped excitons at the quartz(0001) surfaceFaraday Discussions
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle pointsJournal of Chemical Physics
Self-trapped excitons in quartzNuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Electric fields in ice and near water clustersJournal of Chemical Physics
Diffusion of ge below the Si(100) surfacePhysical Review Letters

1999

Elastic sheet method for identifying atoms in moleculesJournal of Chemical Physics
Excess energy of grain-boundary trijunctionsActa Materialia
Exploring the excited states of vacancy defects in silicaMaterials Research Society Symposium - Proceedings
Multipole moments of water molecules in clusters and ice Ih from first principles calculationsJournal of Chemical Physics
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivativesJournal of Chemical Physics

1998

Molecular multipole moments of water molecules in ice IhJournal of Chemical Physics

1997

Parallel short-range molecular dynamics using the Ādhāra runtime systemComputer Physics Communications
Dynamic-domain-decomposition parallel molecular dynamicsComputer Physics Communications
Atomistic Determination of Cross-Slip Pathway and EnergeticsPhysical Review Letters
Generalized path integral based quantum transition state theoryChemical Physics Letters

1996

Thermal diffusion processes in metal-tip-surface interactionsPhysical Review Letters
Experimental and Theoretical Study of the Rotation of Si Ad-dimers on the Si(100) SurfacePhysical Review Letters
Investigation of the reliability of density functional methodsJournal of Chemical Physics
Dimer and string formation during low temperature silicon deposition on Si(100)Physical Review Letters

1995

A hybrid decomposition parallel implementation of the Car-Parrinello methodComputer Physics Communications
Research-level computers and software in the undergraduate curriculumJournal of Chemical Education
An embedded atom method potential for the h.c.p. metal ZrPhilosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties
Silicon ad-dimer binding on Si(100)Materials Research Society Symposium - Proceedings
Atomic exchange processes in sputter deposition of Pt on Pt(111)Surface Science
Atomic structure of β-SiC(100) surfacesSurface Science
Molecular dynamics simulations of a pressure-induced glass transitionThe Journal of Chemical Physics
Si adatom binding and diffusion on the Si(100) surfaceThe Journal of Chemical Physics
Reversible work transition state theorySurface Science

1994

Atomic structure of β-SiC( 100) surfacesSurface Science
Diffusion mechanisms relevant to metal crystal growthSurface Science
Quantum and thermal effects in H2 dissociative adsorptionPhysical Review Letters
Systematic analysis of local atomic structure combined with 3D computer graphicsComputational Materials Science
Structure and properties of strained crystalline multilayersMaterials Research Society Symposium - Proceedings
Reversible work based quantum transition state theoryThe Journal of Chemical Physics
Low-temperature homoepitaxial growth of Pt(111) in simulated vapor depositionPhysical Review B
A parallel implementation of the Car-Parrinello method by orbital decompositionComputer Physics Communications

1993

Structural changes accompanying densification of random hard-sphere packingsPhysical Review E

1990

ErratumThe Journal of Chemical Physics

1989

Two- and three-body forces in the interaction of He atoms with Xe overlayers adsorbed on (0001) graphiteThe Journal of Chemical Physics

1987

Hydrogen atom scattering from physisorbed overlayers. II. A different kind of resonance crossingSurface Science
He atom scattering from the graphite (0001) surfaceThe Journal of Chemical Physics
Low energy He atom scattering from Ag(110) and Ag(111)Surface Science
Summary AbstractJournal of Vacuum Science and Technology A: Vacuum, Surfaces and Films

1986

On the laterally averaged interaction potential between He atoms and the (0001) surface of graphiteChemical Physics Letters
Many-body corrections to the intermolecular interaction probed with atom-surface scatteringPhysical Review Letters

1985

General discussionFaraday Discussions of the Chemical Society
Hydrogen atom scattering from physisorbed overlayers. I. DiffractionSurface Science
Elastic scattering of light atoms from physisorbed overlayersFaraday Discussions of the Chemical Society
General discussionFaraday Discussions of the Chemical Society

1984

Structure and molecular properties of adsorbates at low coveragePhysical Review B
Light atom scattering from adsorbates at low coverageSurface Science

Keywords for Specialisation:

Computational science

Theoretical physical chemistry and condensed matter physics

Heterogeneous Catalysis