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Hannes Jónsson - Professor

Hannes Jónsson

–

School of Engineering and Natural Sciences

Hannes Jónsson

Professor

Adjunkt Professor at Brown University and at Aalto University (research)

Location
VR-3 / V03-212
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

2024

Evidence of Sharp Transitions between Octahedral and Capped Trigonal Prism States of the Solvation Shell of the Aqueous Fe3+ IonThe Journal 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
Single-Atom Substituents in Copper Surfaces May Adsorb Multiple CO MoleculesThe Journal of Physical Chemistry Letters
Saddle Point Search Algorithms for Variational Density Functional Calculations of Excited Electronic States with Self-Interaction Correction

2023

On the Challenge of Obtaining an Accurate Solvation Energy Estimate in Simulations of ElectrocatalysisTopics in Catalysis
Calculations of Excited Electronic States by Converging on Saddle Points Using Generalized Mode FollowingJournal of Chemical Theory and Computation
Stability of magnetic skyrmions: Systematic calculations of the effect of size from nanometer scale to micronsPhysical Review B
Orbital-optimized density functional calculations of molecular Rydberg excited states with real space grid representation and self-interaction correctionThe Journal of Chemical Physics
A general-purpose machine learning Pt interatomic potential for an accurate description of bulk, surfaces, and nanoparticlesThe Journal of Chemical Physics
Electronic excitations of the charged nitrogen-vacancy center in diamond obtained using time-independent variational density functional calculationsSciPost Physics
Electronic excitations of the charged nitrogen-vacancy center in diamond obtained using time-independent variational density functional calculationsarXiv
Improved Initialization of Optimal Path Calculations Using Sequential Traversal over the Image Dependent Pair Potential SurfacearXiv
Orbital-optimized Density Functional Calculations of Molecular Rydberg Excited States with Real Space Grid Representation and Self-Interaction CorrectionarXiv
GPAW: open Python package for electronic-structure calculationsarXiv
Is the doped MoS₂ basal plane an efficient hydrogen evolution catalyst? Calculations of voltage-dependent activation energyPhysical Chemistry Chemical Physics
A general-purpose machine learning Pt interatomic potential for an accurate description of bulk, surfaces and nanoparticlesarXiv
Stability of hopfions in bulk magnets with competing exchange interactionsPhysical Review B
Calculations of Excited Electronic States by Converging on Saddle Points Using Generalized Mode FollowingarXiv
Electric field induced release of guest molecules from clathrate hydrates and its consequences for electrochemical CO₂ conversionChemical Physics
On the challenge of obtaining an accurate solvation energy estimate in simulations of electrocatalysisarXiv
Sulfur-deficient edges as active sites for hydrogen evolution on MoS2Physical Chemistry Chemical Physics
Is the doped MoS2 basal plane an efficient hydrogen evolution catalyst? Calculations of voltage-dependent activation energyPhysical Chemistry Chemical Physics

2022

Lifetime of skyrmions in discrete systems with infinitesimal lattice constantJournal of Magnetism and Magnetic Materials
Transferable Potential Function for Flexible H2O Molecules Based on the Single-Center Multipole ExpansionJournal of Chemical Theory and Computation
New Insights into the Volume Isotope Effect of Ice Ih from Polarizable Many-Body PotentialsThe Journal of Physical Chemistry Letters
Mechanism of Interlayer Transport on a Growing Au(111) Surface: 2D vs. 3D GrowthSurfaces and Interfaces
Polarizable Force Field for Acetonitrile Based on the Single-Center Multipole ExpansionThe Journal of Physical Chemistry B
Reassignment of magic numbers for icosahedral Au clusters: 310, 564, 928 and 1426arXiv
Simulations of the Electrochemical Oxidation of Pt Nanoparticles of Various ShapesarXiv
Electric Field Induced Release of Guest Molecules from Clathrate Hydrates and Its Consequences for Electrochemical CO₂ ConversionChemRxiv
Indirect Mechanism of Au adatom Diffusion on the Si(100) SurfacearXiv
Polarizable Force Field for Acetonitrile Based on the Single-Center Multipole ExpansionChemRxiv
Reassignment of magic numbers for icosahedral Au clusters: 310, 564, 928 and 1426Nanoscale
Simulations of the Electrochemical Oxidation of Pt Nanoparticles of Various ShapesThe Journal of Physical Chemistry C
Is the Doped MoS₂ Basal Plane an Efficient Hydrogen Evolution Catalyst? Calculations of Voltage-Dependent Activation EnergyarXiv
Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond TwistingThe Journal of Physical Chemistry Letters
Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond TwistingarXiv
Indirect mechanism of Au adatom diffusion on the Si(100) surfacePhysical Review B
Kinetic Monte Carlo Simulation Studies of the Shape of Islands on Close-Packed SurfacesJournal of The Electrochemical Society
Reassignment of magic numbers for icosahedral Au clusters: 310, 564, 928 and 1426Nanoscale
Stability of Hopfions in Bulk Magnets with Competing Exchange InteractionsarXiv

2021

Direct energy minimization based on exponential transformation in density functional calculations of finite and extended systemsComputer Physics Communications
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
Assessment of the accuracy of density functionals for calculating oxygen reduction reaction on nitrogen doped graphenearXiv
Localized and Delocalized States of a Diamine Cation: Resolution of a ControversyThe Journal of Physical Chemistry Letters
Elastic collision based dynamic partitioning scheme for hybrid simulationsarXiv
Mn Dimer Can Be Described Accurately with Density Functional Calculations When Self-Interaction Correction Is AppliedThe Journal of Physical Chemistry Letters
Competing HCOOH and CO Pathways in CO2 Electroreduction at Copper Electrodes: Calculations of Voltage-Dependent Activation EnergyThe Journal of Physical Chemistry C
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
Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector FollowingJournal of Chemical Theory and Computation
Elastic Collision Based Dynamic Partitioning Scheme for Hybrid SimulationsJournal of Chemical Theory and Computation
Observation of electric-field-induced liberation of guest molecules from clathrate hydrateJournal of Physical Chemistry Letters
Direct energy minimization based on exponential transformation in density functional calculations of finite and extended systemsarXiv
Assessment of the Accuracy of Density Functionals for Calculating Oxygen Reduction Reaction on Nitrogen-Doped GrapheneJournal of Chemical Theory and Computation
Lifetime of skyrmions in discrete systems with infinitesimal lattice constantarXiv
Method for calculating excited electronic states using density functionals and direct orbital optimization with real space grid or plane wave basis setarXiv
From AC-STEM image to 3D structure: A systematic analysis of Au₅₅ nanoclusterarXiv
Mn Dimer can be described accurately with density functional calculations when self-interaction correction is appliedarXiv

2020

Skyrmions in antiferromagnets: Thermal stability and the effect of external field and impuritiesarXiv
Efficient optimization method for finding minimum energy paths of magnetic transitionsarXiv
On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizerPhysical Chemistry Chemical Physics
Minimum Mode Saddle Point Searches Using Gaussian Process Regression with Inverse-Distance Covariance FunctionJournal of Chemical Theory and Computation
Simulations of the Oxidation and Degradation of Platinum ElectrocatalystsSmall
Atomic and electronic structures of a vacancy in amorphous siliconPhysical Review B
Stability of long-lived antiskyrmions in the Mn-Pt-Sn tetragonal Heusler materialPhysical Review B
Efficient optimization method for finding minimum energy paths of magnetic transitionsJournal of Physics: Condensed Matter
Magnetic skyrmion annihilation by quantum mechanical tunnelingNew Journal of Physics
Variational Density Functional Calculations of Excited States via Direct OptimizationJournal of Chemical Theory and Computation
Site preference of Fe atoms in olivine, (Fe_xMg_2−x)SiO₄, and on its surfacearXiv
On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizerPhysical Chemistry Chemical Physics
Transferable Potential Function for Flexible H₂O Molecules Based on the Single Center Multipole ExpansionarXiv
NWChem: Past, present, and futureJournal of Chemical Physics
Variational calculations of excited states via direct optimization of the orbitals in DFTFaraday Discussions
Skyrmions in antiferromagnets: Thermal stability and the effect of external field and impuritiesJournal of Applied Physics
Variational calculations of excited states: Via direct optimization of the orbitals in DFTFaraday Discussions
Coupled quasimonopoles in chiral magnetsPhysical Review B
Variational density functional calculations of excited states via direct optimizationarXiv
NWChem: Past, present, and futurearXiv
Localized and delocalized states of a diamine cation: A critical test of wave function methodsarXiv
Fully self-consistent calculations of magnetic structure within non-collinear Alexander-Anderson modelNanosystems: Physics, Chemistry, Mathematics

2019

Addition to “Assessment of Constant-Potential Implicit Solvation Calculations of Electrochemical Energy Barriers for H2 Evolution on Pt”The Journal of Physical Chemistry C
Density functional theory calculations and thermodynamic analysis of bridgmanite surface structurePhysical Chemistry Chemical Physics
Reciprocal polarizable embedding with a transferable H₂O potential function II: Application to (H₂O)_n clusters & liquid waterChemRxiv
Effect of H adsorption on the magnetic properties of an Fe island on a W(110) surfaceChemRxiv
Nudged elastic band calculations accelerated with Gaussian process regression based on inverse inter-atomic distancesChemRxiv
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
Reciprocal polarizable embedding with a transferable H₂O potential function I: Formulation & tests on dimerChemRxiv
Fast and Robust Algorithm for the Energy Minimization of Spin Systems Applied in an Analysis of High Temperature Spin Configurations in Terms of Skyrmion DensityarXiv
Atomic and electronic structures of a vacancy in amorphous siliconarXiv
Calculations of magnetic skyrmion annihilation by quantum mechanical tunnelingarXiv
Coupled quasimonopoles in chiral magnetsarXiv
Minimum mode saddle point searches using Gaussian process regression with inverse-distance covariance functionChemRxiv
R-NEB: Accelerated Nudged Elastic Band Calculations by Use of Reflection SymmetryJournal of Chemical Theory and Computation
Density functional theory calculations and thermodynamic analysis of bridgmanite surface structurePhysical Chemistry Chemical Physics
Determination of the structure and properties of an edge dislocation in rutile TiO₂Acta Materialia
Spirit: Multifunctional Framework for Atomistic Spin SimulationsarXiv
Density Functional Theory Calculations and Thermodynamic Analysis of the Forsterite Mg2SiO4(010) SurfaceThe Journal of Physical Chemistry C
Assessment of Constant-Potential Implicit Solvation Calculations of Electrochemical Energy Barriers for H2 Evolution on PtThe Journal of Physical Chemistry C
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
Nudged Elastic Band Calculations Accelerated with Gaussian Process Regression Based on Inverse Interatomic DistancesJournal of Chemical Theory and Computation
Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters and Liquid WaterJournal of Chemical Theory and Computation
Polarizable Embedding with a Transferable H2O Potential Function I: Formulation and Tests on DimerJournal of Chemical Theory and Computation
Effect of H adsorption on the magnetic properties of an Fe island on a W(110) surfacePhysical Review B
Spirit: Multifunctional framework for atomistic spin simulationsPhysical Review B

2018

The effect of confinement and defects on the thermal stability of skyrmionsPhysica B: Condensed Matter
Density functional theory calculation and thermodynamic analysis of the bridgmanite surface structurearXiv
Reassignment of 'magic numbers' for Au clusters of decahedral and FCC structural motifsNanoscale
Density functional theory calculations and thermodynamic analysis of the forsterite Mg2SiO₄(010) surfacearXiv
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
Lifetime of racetrack skyrmionsScientific Reports
Duplication, collapse and escape of magnetic skyrmions revealed using a systematic saddle point search methodarXiv
Exploring Potential Energy Surfaces with Saddle Point SearchesHandbook of Materials Modeling
Reply to: “The diamine cation is not a chemical example where density functional theory fails”Nature Communications
Reassignment of ‘magic numbers’ for Au clusters of decahedral and FCC structural motifsNanoscale
Efficient evaluation of atom tunneling combined with electronic structure calculationsThe Journal of Chemical Physics
Energy surface and lifetime of magnetic skyrmionsJournal of Magnetism and Magnetic Materials
Assessment of Constant-Potential Implicit Solvation Calculations of Electrochemical Energy Barriers for H₂ Evolution on PtChemRxiv

2017

Energy surface and lifetime of magnetic skyrmionsarXiv
Energy surface and transition rates in a hexagonal element of spin iceJournal of Physics: Conference Series
Magnetic exchange force microscopy: Theoretical analysis of induced magnetization reversalsNanoscale
Atomic Scale Formation Mechanism of Edge Dislocation Relieving Lattice Strain in a GeSi overlayer on Si(001)Scientific Reports
The effect of temperature and external field on transitions in elements of kagome spin iceNew Journal of Physics
First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approacharXiv
Coherence in nonradiative transitions: Internal conversion in Rydberg-excited N-methyl and N-ethyl morpholinePhysical Chemistry Chemical Physics
The effect of confinement and defects on the thermal stability of skyrmionsarXiv
Atomic scale simulations of heterogeneous electrocatalysis: recent advancesAdvances in Physics: X
Nudged elastic band calculations accelerated with Gaussian process regressionarXiv
Ultrafast X-ray absorption study of longitudinal-transverse phonon coupling in electrolyte aqueous solutionPhysical Chemistry Chemical Physics
First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approachPhysical Review B
Optimal atomic structure of amorphous silicon obtained from density functional theory calculationsNew Journal of Physics
Improved Minimum Mode Following Method for Finding First Order Saddle PointsJournal of Chemical Theory and Computation
Long-Time Scale Simulations of Tunneling-Assisted Diffusion of Hydrogen on Ice Surfaces at Low TemperatureThe Journal of Physical Chemistry C
Observation of Structural Wavepacket Motion: The Umbrella Mode in Rydberg-Excited N-Methyl MorpholineThe Journal of Physical Chemistry Letters
Magnetic exchange force microscopy: theoretical analysis of induced magnetization reversalsNanoscale
Coherence in nonradiative transitions: internal conversion in Rydberg-excited N-methyl and N-ethyl morpholinePhys. Chem. Chem. Phys.
Nudged elastic band calculations accelerated with Gaussian process regressionThe Journal of Chemical Physics
Ultrafast X-ray absorption study of longitudinal–transverse phonon coupling in electrolyte aqueous solutionPhys. Chem. Chem. Phys.
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
Theory and Applications of Generalized Pipek–Mezey Wannier FunctionsJournal of Chemical Theory and Computation
Lifetime of racetrack skyrmionsarXiv

2016

Charge localization in a diamine cation provides a test of energy functionals and self-interaction correctionNature Communications
Classical to quantum mechanical tunneling mechanism crossover in thermal transitions between magnetic statesFaraday Discussions
Qualitative insight and quantitative analysis of the effect of temperature on the coercivity of a magnetic systemAIP Advances
Efficient dynamical correction of the transition state theory rate estimate for a flat energy barrierJournal of Chemical Physics
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
Mechanism and activation energy of magnetic skyrmion annihilation obtained from minimum energy path calculationsPhysical Review B
Application to large systems: General discussionFaraday Discussions
Minimum energy path for the nucleation of misfit dislocations in Ge/Si(0 0 1) heteroepitaxyModelling and Simulation in Materials Science and Engineering
Rate of thermal transitions in kagome spin iceJournal of Physics: Conference Series
Global transition path search for dislocation formation in Ge on Si(001)Computer Physics Communications
Tip-surface interaction and rate of magnetic transitionsJournal of Physics: Conference Series
Crossover temperature for quantum tunnelling in spin systemsJournal of Physics: Conference Series
Faraday efficiency and mechanism of electrochemical surface reactions: CO₂ reduction and H₂ formation on Pt(111)Faraday Discussions
Complex orbitals, multiple local minima, and symmetry breaking in perdew-zunger self-interaction corrected density functional theory calculationsJournal of Chemical Theory and Computation
Self-Interaction Corrected Functional Calculations of a Dipole-Bound Molecular AnionJournal of Physical Chemistry Letters
Fundamentals: General discussionFaraday Discussions

2015

Transition state theory approach to polymer escape from a one dimensional potential wellJournal of Chemical Physics
Method for finding mechanism and activation energy of magnetic transitions, applied to skyrmion and antivortex annihilationComputer Physics Communications
Improved tight-binding charge transfer model and calculations of energetics of a step on the rutile TiO₂(110) surfaceJournal of Physical Chemistry C
Magic-number gold nanoclusters with diameters from 1 to 3.5 nm: Relative stability and catalytic activity for CO oxidationNano Letters
Erratum: Diffusion and island formation on the ice Ih basal plane surface (Comput. Mater. Sci. (2001) 20: (325-336))Computational Materials Science
Computational study of electrochemical CO₂ reduction at transition metal electrodesProcedia Computer Science
Ultrafast structural pathway of charge transfer in n, n, n ′, n ′-tetramethylethylenediamineJournal of Physical Chemistry A
Erratum: Variational, Self-Consistent Implementation of the Perdew-Zunger Self-Interaction Correction with Complex Optimal Orbitals (J. Chem. Theory Comput. (2014) 10:12 (5324-5337) DOI: 10.1021/ct500637x)Journal of Chemical Theory and Computation
Removing external degrees of freedom from transition-state search methods using quaternionsJournal of Chemical Theory and Computation
Erratum: Variational, self-consistent implementation of the perdew-zunger self-interaction correction with complex optimal orbitals (Journal of Chemical Theory and Computation (2014) 10:12 (5324-5337) DOI:10.1021/ct500637x)Journal of Chemical Theory and Computation
Long-Time-Scale Simulations of H₂O Admolecule Diffusion on Ice Ih(0001) SurfacesJournal of Physical Chemistry C
Theoretical calculations of electrochemical reduction of CO2 at cu and cu-au nanoparticlesLiaison Functions 2015 - Core Programming Area at the 2015 AIChE Annual Meeting
Calculations of Al dopant in α-quartz using a variational implementation of the Perdew-Zunger self-interaction correctionNew Journal of Physics
Towards an optimal gradient-dependent energy functional of the PZ-SIC formProcedia Computer Science

2014

Improved initial guess for minimum energy path calculationsJournal of Chemical Physics
Pipek-mezey orbital localization using various partial charge estimatesJournal of Chemical Theory and Computation
Effect of magnetic states on the reactivity of an FCC(111) iron surfaceJournal of Physical Chemistry C
Molecular reordering processes on ice (0001) surfaces from long timescale simulationsJournal of Chemical Physics
Ultrafast structural dynamics in Rydberg excited N,N,N′,N′-tetramethylethylenediamine: Conformation dependent electron lone pair interaction and charge delocalizationChemical Science
Geothermal model calibration using a global minimization algorithm based on finding saddle points and minima of the objective functionComputers and Geosciences
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
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
EON: Software for long time simulations of atomic scale systemsModelling and Simulation in Materials Science and Engineering
Adsorption of water dimer on platinum(111): Identification of the -OH⋯Pt hydrogen bondACS Nano
Catalytic activity of Pt nano-particles for H₂ formationTopics in Catalysis

2013

Effect of hydrogen adsorption on the magnetic properties of a surface nanocluster of ironPhysical Review B - Condensed Matter and Materials Physics
Hydrogen adsorption and desorption at the Pt(110)-(1 x 2) surface: experimental and theoretical studyPhysical Chemistry Chemical Physics
Molecular rearrangement reactions in the gas phase triggered by electron attachmentPhysical Chemistry Chemical Physics
Size and Shape Dependence of Thermal Spin Transitions in NanoislandsPhysical Review Letters
Dynamics of basaltic glass dissolution - Capturing microscopic effects in continuum scale modelsGeochimica et Cosmochimica Acta
Catalytic activity of platinum nanoparticles for H2 formationEngineering Sciences and Fundamentals 2013 - Core Programming Area at the 2013 AIChE Annual Meeting: Global Challenges for Engineering a Sustainable Future
Erratum: Molecular rearrangement reactions in the gas phase triggered by electron attachment (Physical Chemistry Chemical Physics (2013) 15 (4754-4766) DOI: 10.1039/C3CP44320E)Physical Chemistry Chemical Physics
A transferable H₂O interaction potential based on a single center multipole expansion: SCMEPhysical Chemistry Chemical Physics
Unitary optimization of localized molecular orbitalsJournal of Chemical Theory and Computation
Potential energy surfaces and rates of spin transitionsZeitschrift fur Physikalische Chemie
Self-interaction corrected density functional calculations of molecular Rydberg statesJournal of Chemical Physics

2012

Path optimization with application to tunnelingLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Simulated annealing with coarse graining and distributed computingLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Local density of states analysis using Bader decomposition for N-2 and CO2 adsorbed on Pt(110)-(1 x 2) electrodesJournal of Chemical Physics
A theoretical evaluation of possible transition metal electro-catalysts for N-2 reductionPhysical Chemistry Chemical Physics
Development and evaluation of a thermodynamic dataset for phases of interest in CO2 mineral sequestration in basaltic rocksChemical Geology
Adsorption of water monomer and clusters on platinum(111) terrace and related steps and kinks II. Surface diffusionSurface Science
Multidimensional reactive transport modeling of CO2 mineral sequestration in basalts at the Hellisheidi geothermal field, IcelandInternational Journal of Greenhouse Gas Control
Harmonic transition-state theory of thermal spin transitionsPhysical Review B
Simulated Annealing with Coarse Graining and Distributed ComputingApplied Parallel and Scientific Computing, Pt Ii
Optimization of Functionals of Orthonormal Functions in the Absence of Unitary InvarianceApplied Parallel and Scientific Computing, Pt Ii
The effect of coadsorbed water on the stability, configuration and interconversion of formyl (HCO) and hydroxymethylidyne (COH) on platinum (111)Chemical Physics Letters
Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theoryPhysical Chemistry Chemical Physics
The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small moleculesJournal of Chemical Physics
Path Optimization with Application to TunnelingApplied Parallel and Scientific Computing, Pt Ii
Long-timescale simulations of diffusion in molecular solidsPhysical Chemistry Chemical Physics
Reentrant Mechanism for Associative Desorption: H-2/Pt(110)-(1 x 2)Physical Review Letters
A method for finding the ridge between saddle points applied to rare event rate estimatesPhysical Chemistry Chemical Physics
Optimization of functionals of orthonormal functions in the absence of unitary invarianceLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

2011

Importance of complex orbitals in calculating the self-interaction-corrected ground state of atomsPhysical Review a
EFFICIENT SAMPLING OF SADDLE POINTS WITH THE MINIMUM-MODE FOLLOWING METHODSiam Journal on Scientific Computing
Simulation of surface processesProceedings of the National Academy of Sciences of the United States of America
Parallel Implementation of Gamma-Point Pseudopotential Plane-Wave DFT with Exact ExchangeJournal of Computational Chemistry
Experimental and theoretical study of the metastable decay of negatively charged nucleosides in the gas phasePhysical Chemistry Chemical Physics

2010

Distributed implementation of the adaptive kinetic Monte Carlo methodMathematics and Computers in Simulation
Erratum: Modeling the electrochemical hydrogen oxidation and evolution reactions on the basis of density functional theory calculations (Journal of Physical Chemistry C (2010) 114C (18182))Journal of Physical Chemistry C
Adsorption of water monomer and clusters on platinum(111) terrace and related steps and kinks I. Configurations, energies, and hydrogen bondingSurface Science
Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory CalculationsJournal of Physical Chemistry C

2009

Long time scale simulation of a grain boundary in copperNew Journal of Physics
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
Finding mechanism of transitions in complex systems: Formation and migration of dislocation kinks in a silicon crystalJournal of Physics Condensed Matter

2008

Calculations of dislocation mobility using Nudged Elastic Band method and first principles DFT calculationsPhilosophical Magazine
The Effect of Co-adsorbed Water on the Stability and Configuration of Formyl (HCO) and Hydroxymethylidyne (COH) Intermediates on Pt(111): a Density Functional Theory Study.Proton Exchange Membrane Fuel Cells 8, Pts 1 and 2
Water interaction and diffusion on platinum surfacesAIChE Annual Meeting, Conference Proceedings
Simulations of the fragmentation of the [V-H]^- anions as formed upon DEA to L-valineJournal of Physics: Conference Series
Theoretical study of kinks on screw dislocation in siliconPhysical Review B - Condensed Matter and Materials Physics

2007

Kinetic Monte Carlo simulations of Pd deposition and island growth on MgO(100)Surface Science
Obtaining quantum mechanical rate constants directly from ab initio calculationsAbstracts of Papers of the American Chemical Society
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
Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrodePhysical Chemistry Chemical Physics
Accurate self-interaction correction to semilocal density functionalsAbstracts of Papers of the American Chemical Society

2006

PHYS 295-Sintering dynamics of small Pd clusters on the MgO(100) surfaceAbstracts of Papers of the American Chemical Society
Calculations of release temperature of hydrogen storage materialsACS National Meeting Book of Abstracts
A fast and robust algorithm for Bader decomposition of charge densityComputational Materials Science
Predicting catalysis: Understanding ammonia synthesis from first-principles calculationsJournal of Physical Chemistry B
Theoretical calculations of CH4 and H-2 associative desorption from Ni(111): Could subsurface hydrogen play an important role?Journal of Chemical Physics
Characterization of exciton self-trapping in amorphous silicaJournal of Non-Crystalline Solids
Pd diffusion on MgO(100): The role of defects and small cluster mobilitySurface Science

2005

Small Pd clusters, up to the tetramer at least, are highly mobile on the MgO(100) surfacePhysical Review Letters
Hydrogen storage in magnesium based alloysACS Division of Fuel Chemistry, Preprints
Hydrogen storage in magnesium based alloysAbstracts of Papers of the American Chemical Society
Optimization of hyperplanar transition states: Application to 2D test problemsComputer Physics Communications
Empirical potential for simulations of Pd growth on MgO(100).Abstracts of Papers of the American Chemical Society
Cleavage and recovery of molecular water in silicaJournal of Physical Chemistry B
Silica glass structure generation for ab initio calculations using small samples of amorphous silicaPhysical Review B
Adsorption and diffusion of small Pd clusters on MgO (100) - A DFT approach.Abstracts of Papers of the American Chemical Society
What determines the sticking probability of water molecules on ice?Physical Review Letters
Hydrogen storage in magnesium based alloysACS National Meeting Book of Abstracts

2004

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

2003

New mechanism for photodesorption: Self-trapping of surface excitons.Abstracts of Papers of the American Chemical Society
DFT calculations of molecular dissociation at surfaces.Abstracts of Papers of the American Chemical Society
An ab initio study of self-trapped excitons in alpha-quartzJournal of Chemical Physics
Multiple time scale simulations of metal crystal growth reveal the importance of multiatom surface processesPhysical Review Letters
Multiple time scale simulations of metal crystal growth reveal the importance of multiatom surface processesPhysical Review Letters
Finding possible transition states of defects in silicon-carbide and alpha-iron using the dimer methodNuclear Instruments & Methods in Physics Research Section B-Beam Interactions With Materials and Atoms

2002

Simulations of dopant clustering in silicon: Dimer calculations using DFT forcesIccn 2002: International Conference on Computational Nanoscience and Nanotechnology
Dimer method long time scale simulations of surface growth2002 International Conference on Computational Nanoscience and Nanotechnology - ICCN 2002
Dimer method long time scale simulations of surface growthIccn 2002: International Conference on Computational Nanoscience and Nanotechnology
Reactivity of water in fused silica.Abstracts of Papers of the American Chemical Society
Long time scale simulations of transitions in and on the surface of solids.Abstracts of Papers of the American Chemical Society
Theoretical studies of self-diffusion and dopant clustering in semiconductorsPhysica Status Solidi B-Basic Research
Simulations of dopant clustering in silicon: Dimer calculations using DFT forces2002 International Conference on Computational Nanoscience and Nanotechnology - ICCN 2002
Theoretical calculations of dissociative adsorption of methane on metal surfaces.Abstracts of Papers of the American Chemical Society
Long-time-scale simulations of Al(100) crystal growthAtomistic Aspects of Epitaxial Growth

2001

Theoretical investigations of diffusion and clustering in semiconductors2001 International Conference on Computational Nanoscience - ICCN 2001
Optimization of hyperplanar transition statesJournal of Chemical Physics
Theoretical calculations of dissociative adsorption of CH4 on an Ir(111) surfacePhysical Review Letters
Migration of O vacancies in alpha-quartz: The effect of excitons and electron holesPhysical Review B
Computer lab exercises based on Mathematica in general chemistryAbstracts of Papers of the American Chemical Society
Diffusion and Island formation on the ice Ih basal plane surfaceComputational Materials Science
Long time scale dynamics using DFT and the Dimer method: Application to boron clustering in silicon.Abstracts of Papers of the American Chemical Society
Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event tableJournal of Chemical Physics
Long timescale simulations of surface processes within harmonic transition state theory.Abstracts of Papers of the American Chemical Society
Theoretical calculations of dissociative adsorption of methane on an Ir(111) surface.Abstracts of Papers of the American Chemical Society
Simulations of long time scale dynamics using the dimer methodMaterials Research Society Symposium - Proceedings
Optimization of hyperplanar transition statesJournal of Chemical Physics

2000

Electric fields in ice and near water clustersJournal of Chemical Physics
A climbing image nudged elastic band method for finding saddle points and minimum energy pathsJournal of Chemical Physics
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle pointsJournal of Chemical Physics
Mixing of Si and Ge near and at the Si(100) surface.Abstracts of Papers of the American Chemical Society
Potential function for H2O interactions free of point charges: Application to liquid water and ice surface.Abstracts of Papers of the American Chemical Society
Diffusion of Ge below the Si(100) surface: Theory and experimentPhysical Review Letters
Self-trapped excitons at the quartz(0001) surfaceFaraday Discussions
Self-trapped excitons in quartzNuclear Instruments & Methods in Physics Research Section B-Beam Interactions With Materials and Atoms
Theoretical studies of atomic-scale processes relevant to crystal growthAnnual Review of Physical Chemistry

1999

Absorption and resonance Raman study of the B-2(1)(X)-(2)A(2)(A) transition of chlorine dioxide in the gas phaseJournal of Physical Chemistry a
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivativesJournal of Chemical Physics
Excess energy of grain-boundary trijunctions: An atomistic simulation studyActa Materialia
Multipole moments of water molecules in clusters and ice Ih from first principles calculationsJournal of Chemical Physics
The formation and migration energetics of radical defects in silica polymorphs.Abstracts of Papers of the American Chemical Society
Elastic sheet method for identifying atoms in moleculesJournal of Chemical Physics
Exploring the excited states of vacancy defects in silicaMaterials Research Society Symposium - Proceedings
Vacancy migration barrier energetics and pathways in silicaMultiscale Modelling of Materials

1998

Molecular multipole moments of water molecules in ice IhJournal of Chemical Physics
Nudged elastic band method for finding minimum energy paths of transitionsClassical and Quantum Dynamics in Condensed Phase Simulations
Water admolecules on ice Ih surface.Abstracts of Papers of the American Chemical Society

1997

Generalized path integral based quantum transition state theoryChemical Physics Letters
Atomistic determination of cross-slip pathway and energeticsPhysical Review Letters
Dynamic-domain-decomposition parallel molecular dynamicsComputer Physics Communications
Parallel short-range molecular dynamics using the Ādhāra runtime systemComputer Physics Communications
Diffusion of water molecules on ice Ih surface.Abstracts of Papers of the American Chemical Society
Parallel short-range molecular dynamics using the Adhara runtime systemComputer Physics Communications
Dynamic-domain-decomposition parallel molecular dynamicsComputer Physics Communications

1996

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 methods: Reaction and activation energies for Si-Si bond cleavage and H-2 elimination from silanesJournal of Chemical Physics
Pressure induced glass transitionAbstracts of Papers of the American Chemical Society
Thermal diffusion processes in metal-tip-surface interactions: Contact formation and adatom mobilityPhysical Review Letters
Dimer and string formation during low temperature silicon deposition on Si(100)Physical Review Letters

1995

ADATOM BONDING AT SI AND SIC SURFACESAbstracts of Papers of the American Chemical Society
ATOMIC EXCHANGE PROCESSES IN SPUTTER-DEPOSITION OF PT ON PT(111)Surface Science
SI ADATOM BINDING AND DIFFUSION ON THE SI(100) SURFACE - COMPARISON OF AB-INITIO, SEMIEMPIRICAL AND EMPIRICAL POTENTIAL RESULTSJournal of Chemical Physics
MOLECULAR-DYNAMICS SIMULATIONS OF A PRESSURE-INDUCED GLASS-TRANSITIONJournal of Chemical Physics
A HYBRID DECOMPOSITION PARALLEL IMPLEMENTATION OF THE CAR-PARRINELLO METHODComputer Physics Communications
AN EMBEDDED-ATOM METHOD POTENTIAL FOR THE HCP METAL ZR5Philosophical Magazine B-Physics of Condensed Matter Statistical Mechanics Electronic Optical and Magnetic Properties
ATOMIC-STRUCTURE OF BETA-SIC(100) SURFACES - AN AB-INITIO STUDYSurface Science
RESEARCH-LEVEL COMPUTERS AND SOFTWARE IN THE UNDERGRADUATE CURRICULUMJournal of Chemical Education
REVERSIBLE WORK TRANSITION-STATE THEORY - APPLICATION TO DISSOCIATIVE ADSORPTION OF HYDROGENSurface Science
TEACHING PHYSICAL-CHEMISTRY WITH THE HELP OF COMPUTERSAbstracts of Papers of the American Chemical Society
Silicon ad-dimer binding on Si(100)Materials Research Society Symposium - Proceedings
Research-level computers and software in the undergraduate curriculumJournal of Chemical Education

1994

LOW-TEMPERATURE HOMOEPITAXIAL GROWTH OF PT(111) IN SIMULATED VAPOR-DEPOSITIONPhysical Review B
DIFFUSION MECHANISMS RELEVANT TO METAL CRYSTAL-GROWTH - PT/PT(111)Surface Science
Systematic analysis of local atomic structure combined with 3D computer graphicsComputational Materials Science
REVERSIBLE WORK BASED QUANTUM TRANSITION-STATE THEORYJournal of Chemical Physics
RESEARCH LEVEL COMPUTERS AND SOFTWARE IN THE UNDERGRADUATE CURRICULUMAbstracts of Papers of the American Chemical Society
A PARALLEL IMPLEMENTATION OF THE CAR-PARRINELLO METHOD BY ORBITAL DECOMPOSITIONComputer Physics Communications
QUANTUM AND THERMAL EFFECTS IN DISSOCIATIVE ADSORPTION - H2 ON CU(110)Abstracts of Papers of the American Chemical Society
QUANTUM AND THERMAL EFFECTS IN H-2 DISSOCIATIVE ADSORPTION - EVALUATION OF FREE-ENERGY BARRIERS IN MULTIDIMENSIONAL QUANTUM-SYSTEMSPhysical Review Letters
STRUCTURAL VARIATIONS IN STRAINED CRYSTALLINE MULTILAYERSJournal of Materials Research
STRUCTURE AND PROPERTIES OF STRAINED CRYSTALLINE MULTILAYERSMolecularly Designed Ultrafine/nanostructured Materials
ATOMIC-STRUCTURE OF BETA-SIC(100) SURFACES - A STUDY USING THE TERSOFF POTENTIALSurface Science
DIFFUSION MECHANISMS RELEVANT TO CRYSTAL-GROWTH OF METALSAbstracts of Papers of the American Chemical Society
Structure and properties of strained crystalline multilayersMaterials Research Society Symposium - Proceedings

1993

STRUCTURAL-CHANGES ACCOMPANYING DENSIFICATION OF RANDOM HARD-SPHERE PACKINGSPhysical Review E

1992

PATH INTEGRAL SIMULATION OF THERMALIZED HYDROGEN MOLECULE DISSOCIATION ON CU(110)Abstracts of Papers of the American Chemical Society
MD/MC SIMULATION OF PT VAPOR-DEPOSITIONAbstracts of Papers of the American Chemical Society

1990

Erratum: Two- and three-body forces in the interaction of He atoms with Xe overlayers adsorbed on (0001) graphite (Journal of Chemical Physics (1989) 91 (6477))The Journal of Chemical Physics

1989

2-BODY AND 3-BODY FORCES IN THE INTERACTION OF HE ATOMS WITH XE OVERLAYERS ADSORBED ON (0001) GRAPHITEJournal of Chemical Physics

1988

ICOSAHEDRAL ORDERING IN THE LENNARD-JONES LIQUID AND GLASSPhysical Review Letters

1987

HYDROGEN-ATOM SCATTERING FROM PHYSISORBED OVERLAYERS .2. A DIFFERENT KIND OF RESONANCE CROSSINGSurface Science
HE ATOM SCATTERING FROM THE GRAPHITE (0001) SURFACE - DIFFRACTION PEAKS, RESONANCE SPLITTINGS, AND ISOLATED RESONANCESJournal of Chemical Physics
LOW-ENERGY HE ATOM SCATTERING FROM AG(110) AND AG(111) - IS THERE AN EFFECTIVE 2-BODY POTENTIALSurface Science
HELIUM SCATTERING FROM W(001)Journal of Vacuum Science & Technology a-Vacuum Surfaces and Films
He atom scattering from the graphite (0001) surface: Diffraction peaks, resonance splittings, and isolated resonancesThe Journal of Chemical Physics

1986

MANY-BODY CORRECTIONS TO THE INTERMOLECULAR INTERACTION PROBED WITH ATOM-SURFACE SCATTERINGPhysical Review Letters
ON THE LATERALLY AVERAGED INTERACTION POTENTIAL BETWEEN HE ATOMS AND THE (0001) SURFACE OF GRAPHITEChemical Physics Letters

1985

COMPARISON OF THEORY AND EXPERIMENT FOR SCATTERING OF HE FROM CO ADSORBED ON AU(111) AT LOW COVERAGEJournal of Vacuum Science & Technology a-Vacuum Surfaces and Films
Elastic scattering of light atoms from physisorbed overlayers: What are the non-additive many-body corrections?Faraday Discussions of the Chemical Society
General discussionFaraday Discussions of the Chemical Society
ELASTIC-SCATTERING OF LIGHT-ATOMS FROM PHYSISORBED OVERLAYERS - WHAT ARE THE NONADDITIVE MANY-BODY CORRECTIONSFaraday Discussions
General discussionFaraday Discussions of the Chemical Society
HYDROGEN-ATOM SCATTERING FROM PHYSISORBED OVERLAYERS .1. DIFFRACTIONSurface Science

1984

ATOM SCATTERING AS A QUANTITATIVE SURFACE PROBE - NOBLE-GAS MONOLAYER AND BILAYER ADSORBED ON GRAPHITEPhysical Review B
LIGHT ATOM SCATTERING FROM ADSORBATES AT LOW COVERAGESurface Science
STRUCTURE AND MOLECULAR-PROPERTIES OF ADSORBATES AT LOW COVERAGE - LIGHT-ATOM SCATTERING FROM ADSORBED XE AND COPhysical Review B

1983

ATOM-SURFACE ELASTIC-SCATTERING AS A QUANTITATIVE SURFACE PROBEAbstracts of Papers of the American Chemical Society

Keywords for Specialisation:

Computational science

Theoretical physical chemistry and condensed matter physics

Computational science and engineering