Credentials
Education

B.Sc. (Hons) Mathematics, University of Melbourne 1975
Ph.D. Mathematical Physics, University of Adelaide 1979
Postdoc Chemical Physics, Ames Laboratory, Iowa State U 19791981
Professional Appointments

2010present Professor, Dept. Physics & Astronomy, Iowa State University
1991present Professor (1996present), Associate Professor (19911996),
Department of Mathematics, Iowa State University
2008present Professor of Chemistry (Graduate Faculty), Iowa State U.
1982present Project Leader (2004present); (Sr.) Faculty Scientist (1996); Chemist (199396), Assoc. Physicist (198393), Asst. Chemist (198283), Division of Chemical & Biological Sciences, Ames Laboratory – USDOE
2009 Visiting scientist IMAU Minnesota, IOPCAS Beijing.
2000 Visiting Prof., Ecole des Mines/Univ. Henri Poincare Nancy I, France
1991 Visiting Scientist, Fritz Haber Institut der MPG, Berlin, Germany
19891991 Adjunct Assoc. Prof., Dept. Math and Physics, Iowa State U.
Honors & Awards

Fellow, American Physical Society – Divn. Condensed Matter Physics (2002)
American Physical Society (APS) Outstanding Referee 2015
Editorial Board, Nanomaterials (MDPI) 2020
Editorial Board, Surface Science (Elsevier) 2015
Editorial Board Computational Materials Science (Elsevier) 201417
Editorial Board, J. Chemical Physics 20132015
Clarivate Web of Science 11/23: >330 publications; h = 50; cites > 10,130
Google Scholar 11/23: h = 59, cites >13,970
Areas of Expertise

Current Support: Ames Laboratory Computational & Theoretical Chemistry Program.
Source of Support: USDOE BES – Chemical Sciences Division
Principal Investigator: T.L. Windus; coPI’s: J.W. Evans, M.S. Gordon, D.J. Liu
*Amount & Period: $3,000,000 for 10/202309/2026; $1,080,000 to JE.

Current Support: Intercalation of rare earths in aluminosilicates
Source of support: USDOE BES + Ames Lab LDRD
Principle Investigator: T. Prozorov CoPIs: J.W. Evans et al.
Amount and period: 10/20219/2024 ~$2,900,000 
Current Support: Surface structures farfromequilibrium
Source of support: USDOE BES – Materials Sciences
Principal Investigator: M. Tringides; CoPIs: M. Kolmer, et al. Collaborator: J.W. Evans
*Amount and period: 10/20219/2024 ~$160,000 support for Evansgroup Scientist Y. Han

Current Support: Development of exascale software for heterogeneous and interfacial catalysis
Source of Support: USDOE BES – Chemical Sciences Division
Principal Investigators: M.S. Gordon; coPI’s: J.W. Evans, T. Windus and several others
*Amount & Period: ~$4,200,000 for 10/201809/2023 (extended to 9/2024); ~$200,000 to JE.

Recent Support: Environmentdependent coarsening of supported metallic nanoclusters (CHE1507223)
Source of Support: NSF Chemistry Division: Macro/Supra/Nano
Principle Investigator: P.A. Thiel; CoPI: J.W. Evans
*Amount & Period: $385,000 for 08/2015  08/2020; $170,000 to JE.
Research
Research Projects
Research Interests

Synthesis and stability of 3D metallic nanocrystals (NCs)
 predictive atomisticlevel modeling of reshaping and sintering
 predictive atomisticlevel modeling of intermixing in bimetallic NCs 
Epitaxial thin film growth
 fundamental beyondmeanfield theory of submonolayer nucleation & growth (island size and spatial distributions)
 novel simulation strategies (geometrybased simulation)
 multilayer kinetic roughening (including mound slope selection)
 predictive modeling of morphologies: Ag/Ag (111) and (100) 
Assembly of epitaxial nanoclusters during deposition
 modeling of growth shapes with abinitio kinetics
 analysis of quantum size effects (e.g., inducing bilayer Ag/NiAl110) 
Coarsening for epitaxial thin films
 2D Ostwald vs Smoluchowski ripening
 additive enhanced coarsening
 2D cluster diffusion and sintering 
Chemisorption and catalysis on metal surfaces
 surface reconstruction and complexation
 predictive atomisticlevel model of overall catalytic reaction kinetics 
Anomalous transport and reaction in nanoporous systems
 generalized hydrodynamic theory for interplay of rxn and inhibited transport
 full molecular and Langevin modeling of diffusion dynamics 
Spatiotemporal behavior and nonequilibrium phase transitions in reactiondiffusion systems
 heterogeneous multiscale (HCLG) modeling of reaction fronts
 generic 2phase coexistence in discontinuous transitions
 correlations and fluctuations far from equilibrium (highP rxn) 
Supported and intercalated 3D nanoclusters on layered materials
 growth shapes and diffusion of 3D supported clusters
 directedassembly on graphene/fcc(111) metals
 kinetics and energetics of nearsurface intercalation 
CURRENT RESEARCH GROUP MEMBERS:
>DaJiang Liu, Ames Lab Scientist (PhD 1998 U Maryland)
>Yong Han, Research Scientist (PhD 2007 U Utah)

FORMER GROUP MEMBERS
>Zheren (Steve) Shen, PhD Applied Math ISU 2023 (postdoc SISU)
>King (Alex) Lai, PhD Physics ISU 2020 (postdoc Humboldt Fellow)
>Andres Garcia, PhD Physics ISU 2017; postdoc 2022 (software eng Gamma 1)
>Renjei Zhao, MSc Physics ISU 2014 (PhD student, U Maryland)
>Jing Wang, PhD AMath ISU 2013 (analyst Amer Inst Research)
>ChiJen Wang, PhD AMath ISU 2013 (Assoc Prof Nat Chung Chen U)
>David Ackerman, PhD Chem ISU 2013 (scientist ISU MechE)
>Xiaofang Guo, PhD Physics/AMath ISU 2008 (analyst IBehavior)
>Marvin Albao, PhD Physics ISU 2006 (Professor U Philippines)
>Maozhi Li, postdoc 20012005 (Prof Renmin U)
>Chandana Ghosh, postdoc 20052005 (engineer, Siemens)
>Kyle Caspersen, PhD Chem ISU 2001 (scientist LLNL)
>Antonio Cadilhe, postdoc 19971999 (researcher, Fed U de Minas)
>Edna James, PhD AMath ISU 1999 (Asst Prof, Algoma U)
>Michael Tammaro, PhD Physics ISU 1997 (teaching Prof, U Rhode Island)
>Maria Bartelt, postdoc 19911995 (Science Leader LLNL, deceased)
>Timothy Ray, PhD AMath ISU 1994 (NSA, Prof SE Missouri U)
Chuan Kang, postdoc 19901991 (Assoc Dean, Nat U Singapore)
Publications
Nucleationmediated reshaping of facetted metallic nanocrystals: Breakdown of the classical free energy picture
J. Chem. Phys.,
2023
Sizedependent diffusion of supported metal nanoclusters: Meanfieldtype treatments and beyond for faceted clusters
Nanoscale Horizons,
2023
Fluorine spillover for ceria vs silicasupported palladium nanoparticles: a MD study using machine learning potentials
J. Chem. Phys.,
2023
Thermodynamics and Kinetics of Pb Intercalation under Graphene on SiC(0001)
Carbon,
2023
Generic twophase coexistence in a type2 Schloegl model for autocatalysis on a square lattice: Analysis via heterogeneous master equations
Phys. Rev. E,
2023
Interlayer spacing in pillared and grafted MCM22 type silicas: Density functional theory analysis versus experiment
PhysChemChemPhys,
2023
Capturing rare earth elements by synthetic aluminosilicate MCM22: Mechanistic understanding of Yb(III) capture
ACS Applied Materials & Interfaces,
2023
Efficient Transfer Hydrodehalogenation of Halophenols Catalyzed by Pd Supported on Ceria
Applied Catal. A,
2023
Degeneracy in Intercalated Pb Phases under BufferLayer Graphene on SiC(0001) and Diffuse Moiré Spots in Surface Diffraction
J. Phys. Chem. Lett.,
2023
Targeted Dy intercalation under Gr/SiC for tuning its electronic band structure
Phys. Rev. B,
2023
Thermodynamicallydriven Formation of Intercalated Cu Carpets from Supported Cu Pyramids on MoS2
J. Phys. Chem. Lett.,
2022
Sulfurenhanced dynamics of coinage metal(111) surfaces: Step edges vs terraces as locations for metalsulfur complex formation
J. Vac. Sci. Technol. A,
2022
Rotational and translational diffusion of liquid nhexane: EFPbased Molecular Dynamics analysis
J. Chem. Phys.,
2022
Modeling of linear nanopores in aSiO2 tuning pore surface structure
Microporous & Mesoporous Materials,
2022
Reaction processes at step edges on Sdecorated Cu(111) and Ag(111) surfaces: MD analysis utilizing Machine Learning derived potentials
J. Chem. Phys.,
2022
Thermodynamics and kinetics of H adsorption and intercalation for graphene on 6HSiC(0001) from firstprinciples calculations
J. Vac. Sci. Technol.,
2022
Molecular interactions in diffusioncontrolled aldol condensation with mesoporous silica nanoparticles
Phys. Chem. Chem. Phys.,
2022
Unusual flat and extended morphology of encapsulated Cu under MoS2
Phys. Rev. Materials,
2022
Preface: Special Collection commemorating the career of Pat Thiel
J. Vac. Sci. Technol. A,
2022
Shape stability of truncated octahedral fcc metal nanocrystals
ACS Applied Materials & Interfaces,
2021
Encapsulation of Metal Nanoparticles at the Surface of a Prototypical Layered Material
Nanoscale,
2021
Sierpiński Structure and Electronic Topology in Bi Thin Films on InSb(111)B Surfaces
Physical Review Letters,
2021
Competitive formation of intercalated versus supported metal nanoclusters during deposition on layered materials with surface point defects
J. Chem. Phys.,
2021
Phase transitions in Schloegl’s second model for autocatalysis on a Bethe lattice
Phys. Rev. E,
2021
Enhanced dynamics of nanostructures on Au(111) with adsorbed S due to AuS complex formation
ChemPhysChem,
2021
Cover Profile: Enhanced dynamics of nanostructures on Au(111) with adsorbed S due to AuS complex formation
ChemPhysChem,
2021
Effective Fragment Potential based Molecular Dynamics Studies of Diffusion in Acetone and Hexane
J. Phys. Chem. A,
2021
Mechanism of metal intercalation under graphene through small vacancy defects
J. Phys. Chem. C,
2021
Dy adsorption on and intercalation under graphene on 6HSiC(0001) surface from firstprinciples calculations
Phys. Rev. Materials,
2021
Energy barriers for Dy and H penetration through unsupported graphene and graphene unsupported on 6HSiC(0001) from firstprinciples calculations
Applied Phys. Lett.,
2021
Reshaping of Truncated Pd Nanocubes: Energetic and Kinetic Analysis Integrating Transmission Electron Microscopy with AtomisticLevel and CoarseGrained Modeling
ACS Nano,
2020
Selective Hydrogenation of Aqueous Nitrate to Ammonia over Ni2P
ACS Catalysis,
2020
StrainDriven Metallic Intermixing in ShapeControlled Multilayered CoreShell Nanostructures: Toward Shaped Intermetallics
Angew. Chem. (Int. Ed.),
2020
Thermodynamic Preference for Atom Adsorption on versus Intercalation into Multilayer Graphene
J. Phys. Chem. Lett.,
2020
Surface structure of linear nanopores in amorphous silica: Comparison of pore generation algorithms
J. Chem. Phys.,
2020
Generalized hydrodynamic analysis of transport through finite open nanopores in twocomponent singlefile systems
Phys. Rev. E,
2020
Extended families of critical and stationary droplets for nonequilibrium phase transitions in spatiallydiscrete bistable systems
Phys. Rev. E,
2020
Equilibrium Shapes of Facetted 3D Metal Nanoclusters Intercalated near the Surface of Layered Materials
J. Phys. Cond. Matt,
2020
Lowindex surface energies, cleavage energies, and surface relaxations for crystalline NiAl from firstprinciples calculations
Surface Science,
2020
Adsorption, intercalation, diffusion, and adhesion of Cu at the 2HMoS2 (0001) surface from firstprinciples calculations
Phys. Rev. Research,
2020
FarFromEquilibrium Growth of Metal Clusters on a Layered Material: Cu on MoS2
New J. Phys.,
2020
Shapes of Fe nanocrystals encapsulated at the graphite surface
New J. Phys.,
2020
Fundamentals of Au(111) Surface Dynamics: Coarsening of 2D Au Islands
J. Phys. Chem. C,
2020
Structure of Chalcogen Overlayers on Au(111): Density Functional Theory and LatticeGas Modeling
J. Chem. Phys.,
2020
Kinetics of the Functionalization of Mesoporous Silica Nanoparticles with Organotrialkoxysilanes, Microporous & Mesoporous Materials
Microporous & Mesoporous Materials,
2020
Anomalous Kinetics of Catalytic Conversion Reactions in Linear Nanopores mediated by Inhibited Transport: Multiscale Modeling
Chem. Kinetics beyond the Textbook Ch.7 (World Sci.),
2020
Reshaping, intermixing, and coarsening of metallic nanocrystals: Nonequilibrium statistical mechanical & coarsegrained modeling
Chemical Reviews,
2019
Complex oscillatory decrease with size in diffusivity of (100)epitaxially supported 3D fcc nanoclusters
Nanoscale,
2019
Kinetics, Energetics, and Sizedependence of the Transformation from Pt to Ordered PtSn Intermetallic Nanoparticles
Nanoscale,
2019
Squeezed Nanocrystals: Equilibrium Configuration of Metal Clusters Embedded Beneath the Surface of a Layered Material
Nanoscale,
2019
Reshaping and sintering of 3D fcc metal nanoclusters: Stochastic atomistic modeling with realistic surface diffusion kinetics
Phys. Rev. Materials,
2019
Sulfur adsorption on coinage metal (100) surfaces: Propensity for metalsulfur complex formation relative to (111) surfaces
Phys. Chem. Chem. Phys,
2019
Coinage MetalSulfur Complexes: Stability on Metal(111) Surfaces and in the Gas Phase
J. Phys. Chem. C,
2019
Surface energies, adhesion energies, and exfoliation energies relevant to Cugraphene & Cugraphite systems
Surface Science,
2019
Energetics of Cu adsorption and intercalation at graphite step edges
Phys. Rev. B,
2019
Energy barriers for Pb adatom diffusion on stepped ultrathin Pb(111) quantum nanofilms: firstprinciples calculations
Phys. Rev. B,
2019
Structure of Polydisperse fcc Nanocrystals: Implications for Crystal Fractionalization
J. Phys. Chem. C,
2019
Fabricating metallic Fe nanocrystals via encapsulation at the graphite surface
J. Vac. Science & Technology A,
2019
Discontinuous phase transitions in nonlocal Schloegl models for autocatalysis: Loss and reemergence of a nonequilibrium Gibbs phase rule
Phys. Rev. Letters,
2018
Pore diameter dependence of catalytic activity: PNB conversion to an aldol product in aminefunctionalized mesoporous silica
J. Chem. Phys.,
2018
Stability of M3S3 complexes on fcc M(111) surfaces: M = Au, Ag, Cu, and Ni
Surface Science,
2018
Modeling of diffusivity for 2D vacancy pits and comparison with 2D adatom islands on metal(100) surfaces including analysis for Ag(100)
J. Phys. Chem. C,
2018
Formation of Multilayer Cu Islands Embedded beneath the Surface of Graphite: Characterization and Fundamental Insights
J. Phys. Chem. C,
2018
ReverseEngineering of Graphene on Metal Surfaces: A Case Study of Embedded Ruthenium
Nanotechnology,
2018
Tracer counterpermeation analysis of diffusivity in finitelength nanopores with and without singlefile dynamics
Phys. Rev. E,
2017
Boundary conditions for diffusionmediated processes within linear nanopores: Exact treatment of coupling to an equilibrated external fluid
J. Phys. Chem. C,
2017
Nucleation and growth kinetics for intercalated islands during deposition on layered materials with isolated pointlike surface defects
Phys. Rev. Materials,
2017
Communication: Diverse nanoscale cluster dynamics: Diffusion of 2D epitaxial clusters
J. Chem. Phys.,
2017
Diffusion of 2D epitaxial clusters on metal(100) surfaces: Facile versus nucleationmediated behavior and their merging for larger sizes
Phys. Rev. B,
2017
Thicknessdependent energetics for Pb adatoms on lowindex Pb nano film surfaces: 1stprinciples calculations
Phys. Rev. B,
2017
Tailoring kinetics on a topological insulator surface by defectinduced strain: Pb mobility on Bi2Te3
Nano Letters,
2016
Predictive BeyondMeanField Rate Equations for Multisite LatticeGas Models of Catalytic Surface Reactions: COOxidation on Pd(100)
J. Phys. Chem. C,
2016
Catalytic Conversion in Nanoporous Materials: Concentration Oscillations and Spatial Correlations due to Inhibited Transport and Intermolecular Interactions
J. Chem. Phys.,
2016
Catalytic conversion reactions in nanoporous systems with concentrationdependent selectivity: Statistical mechanical modeling
Phys. Rev. E,
2016
Sizedependence of Sbonding on (111) facets of Cu nanoclusters
J. Phys. Chem. C,
2016
Comparison of Sadsorption on (111) and (100) facets of Cu nanoclusters
J. Chem. Phys.,
2016
Ab Initio Thermodynamics and Kinetics for Coalescence of TwoDimensional Nanoislands and Nanopits on Metal (100) Surfaces
J. Phys. Chem. C,
2016
Scaling of capture zone area distributions for nucleation and growth of islands during submonolayer deposition
J. Chem. Phys.,
2016
Point island models for nucleation and growth of supported nanoclusters during surface deposition
J. Chem. Phys.,
2016
Permeability and kinetic coefficients for mesoscale BCF surface step dynamics: Discrete 2D depositiondiffusion equation analysis
Phys. Rev. B,
2016
Submonolayer Ag films on Fe(100): Firstprinciples analysis of energetics controlling adlayer thermodynamics and kinetics
Phys. Rev. B,
2016
Adsorption of Dy on the Graphite (0001) Surface: Nucleation & Growth at 300 K
J. Chem. Phys.,
2016
Directing anisotropic assembly of metallic nanoclusters by exploiting linear trio interactions and quantum size effects: Au chains on Ag(100) thin films
J. Phys. Chem. Letters,
2015
Kinetic Monte Carlo simulation of statistical mechanical models and coarsegrained mesoscale descriptions of catalytic reactiondiffusion processes: 1D nanoporous and 2D surface systems
Chemical Reviews,
2015
Adsorption and diffusion of Ru adatoms on Ru(0001)supported graphene: largescale firstprinciples calculations
J. Chem. Phys.,
2015
Growth morphology and properties of metals on graphene
Prog. Surface Science,
2015
Refined BCFtype boundary conditions for mesoscale surface step dynamics
Phys. Rev. B,
2015
Transitions between strongly correlated and random steadystates for catalytic COoxidation on surfaces at highpressure
J. Chem. Phys.,
2015
Discontinuous nonequilibrium phase transition in a threshold version of Schloegl’s model for autocatalysis: Generic twophase coexistence and metastability
J. Chem. Phys.,
2015
Cu2S3 complex on Cu(111) as a candidate for mass transport enhancement
Phys. Rev. B,
2015
Reconstruction of Steps on the Cu(111) Surface Induced by Sulfur
J. Chem. Phys.,
2015
SelfOrganization of S Adatoms on Au(111): √3R30◦ Rows at Low Coverage
J. Chem. Phys.,
2015
Langevin and FokkerPlanck analyses of inhibited molecular passing processes controlling transport and reactivity in nanoporous materials
Phys. Rev. Letters,
2014
Realtime abinitio KMC simulation of the self assembly and sintering of bimetallic nanoclusters on fcc(100) surfaces: Au+Ag on Ag(100)
Nano Letters,
2014
Dissociative adsorption of O2 on unreconstructed metal(100) surfaces: Pathways, energetics, and sticking kinetics
Phys. Rev. B,
2014
Statistical mechanical models for dissociative adsorption of O2 on metal(100) surfaces with blocking, steering, and funneling
J. Chem. Phys.,
2014
A search for the structure of sulfurinduced reconstruction on Cu(111)
J. Phys. Chem. C,
2014
Transition and Noble Metals on the (0001) Surface of Graphite: Fundamental Aspects of Adsorption
Prog. Surface Science,
2014
Copper nanoclusters on the basal plane of graphite: Experimental and theoretical elucidation of the formation mechanism
Phys. Rev. B,
2014
Temperature dependence of Ag film roughening during deposition on quasicrystal and approximant surfaces
Acta Phys. Polonica A,
2014
Realistic multisite latticegas modeling and KMC simulation of catalytic surface reactions: Kinetics and multiscale spatial behavior for COoxidation on metal(100) surfaces
Prog. Surface Science,
2013
Anisotropic coarsening: Onedimensional decay of Ag islands on Ag(110)
Phys. Rev. B,
2013
Analytic formulations for onedimensional decay of rectangular homoepitaxial islands during coarsening on anisotropic fcc(110) surfaces
Phys. Rev. B,
2013
Atomistic modeling of the directed assembly of bimetallic PtRu nanoclusters on Ru(0001)supported monolayer graphene
J. Chem. Phys.,
2013
Structure, Formation, and Equilibration of Ensembles of AgS Complexes on an Ag Surface
J. Chem. Phys.,
2013
Controlling reactivity in nanoporous catalysts by tuning reaction product – pore interior interactions: statistical mechanical modeling
J. Chem. Phys.,
2013
Generalized hydrodynamic treatment of the interplay between restricted transport and catalytic reactions in nanoporous materials
Phys. Rev. Letters,
2012
Formation of a new type of Ni3Al surface structure by codeposition on NiAl(110)
Phys. Rev. Letters,
2012
Directed assembly of Ru nanoclusters on Ru(0001)supported graphene: STM studies and atomistic modeling
Phys. Rev. B,
2012
Tricriticality in generalized Schloegl models for autocatalysis: Latticegas realization with particle diffusion
Physica A,
2012
Schloegl’s second model for autocatalysis on hypercubic lattices: Dimensiondependence of generic twophase coexistence
Phys. Rev. E,
2012
Selfassembly of metal nanostructures on binary alloy substrates
Proc. Nat. Acad. Sciences,
2011
Temperaturedependent growth shapes of Ni nanoclusters on NiAl(110)
J. Chem. Phys.,
2011
Farfromequilibrium growth on alloy surfaces: Ni and Al on NiAl(110)
Phys. Rev. B,
2011
Catalytic Conversion reactions mediated by singlefile diffusion in linear nanopores: Hydrodynamic versus stochastic behavior
J. Chem. Phys.,
2011
Interplay between anomalous transport and catalytic reaction kinetics in singlefile mesoporous systems
ACS Catalysis,
2011
Schloegl’s second model for autocatalysis on a cubic lattice: Analysis via meanfield discrete reactiondiffusion equations
J. Stat. Phys.,
2011
Boundary conditions for BurtonCabreraFrank type step flow models from coarsegraining of discrete 2D depositiondiffusion equations
SIAM Multiscale Modeling & Simulation,
2011
Adsorption and diffusion of Gallium Adatoms on the Si(100) 2x1 reconstructed surface: An MCSCF study utilizing surface clusters
J. Phys. Chem. C,
2011
Nucleation and growth of Ag islands on the (Sqrt3xSqrt3)R30 phase of Ag on Si(111)
J. Phys. Cond. Matt.,
2011
A distinctive feature of the surface structure of quasicrystals: Intrinsic and extrinsic heterogeneity
Israel J. Chem.,
2011
How sulfur controls the nucleation of Ag islands on Ag(111)
Topics in Catalysis,
2011
A little chemistry helps the big get bigger
Science,
2010
Comment on Capture Zone Scaling in Island Nucleation: Universal fluctuation behavior
Phys. Rev. Letters,
2010
Adsorbateenhanced masstransport on metal surfaces: oxygen and sulfur on coinage metals
J. Vac. Sci. Technol. A,
2010
Rapid Decay of vacancy islands at step edges on Ag(111): Step orientation dependence
J. Phys. Cond. Matt.,
2010
Polymer length distributions for catalytic polymerization in mesoporous materials: NonMarkovian behavior associated with partial extrusion
J. Chem. Phys.,
2010
Interactions between oxygen on Pt(100): Implications for ordering during chemisorption and catalysis
Chem. Phys. Phys. Chem.,
2010
Metastability in a Schloegl’s second model for autocatalysis: Latticegas realization with particle diffusion
Phys. Rev. E,
2010
Formation and coarsening of Ag(110) bilayer islands on NiAl(110): STM analysis and atomistic latticegas modeling
Phys. Rev. B,
2010
Quantum islands on metal substrates: Microscopy studies and electronic structure theory
Materials,
2010
From initial to late stages of epitaxial thin film growth: STM analysis and atomistic or coarsegrained modeling
AIP Conf. Proc.,
2010
Ag thin films on the twofold surface of decagonal AlCuCo quasicrystal
Phys. Rev. B,
2010
A stochastic coarsening model for Pb islands on the Si(111) surface
Phys. Rev. B,
2010
Diffusion of atomic oxygen on the Si(100) surface
J. Phys. Chem. C,
2010
Growth of HeightSelected Ag Islands on 5fold iAlPdMn Quasicrystalline Surfaces: STM Analysis & Step Dynamics Modeling
Phys. Rev. Letters,
2009
Coarsening of twodimensional nanoclusters on metal surfaces
J. Phys. Chem. C,
2009
Accelerated coarsening of Ag adatom islands on Ag(111) due to trace amounts of S: Mass transport mediated by AgS complexes
J. Chem. Phys.,
2009
The effect of chalcogens (O,S) on coarsening of nanoislands on metal surfaces
Surface Science,
2009
Atomistic and multiscale modeling of COoxidation on Pd(100) and Rh(100): From nanoscale fluctuations to mesoscale reaction fronts
Surface Science,
2009
Statistical mechanical modeling of catalytic polymerization within surface functionalized mesoporous materials
Phys. Rev. E,
2009
Schloegl’s Second Model for Autocatalysis with Particle Diffusion: LatticeGas Realization exhibiting Generic TwoPhase Coexistence
J. Chem. Phys.,
2009
Kinetic Monte Carlo simulation atomistic models for oxide island formation and step pinning during etching by oxygen of vicinal Si(100)
Thin Solid Films,
2009
Kinetic Monte Carlo study on the role of defects and detachment of formation and growth of In chains on Si(100)
J. Phys. Cond. Mat.,
2009
Binding and diffusion of Al adatoms and dimers on the Si(100)2x1 surface: A hybrid QM/MM embedded cluster study
J. Phys. Chem. C,
2009
Formation of complex weddingcakelike morphologies during homoepitaxial growth of Ag on Ag(111): Atomistic, stepdynamics, and continuum modeling
J. Phys. Cond. Matter,
2009
Competition between area and height evolution of Pb islands on a Si(111) surface
Phys. Rev. B,
2009
StranskiKrastanovlike Growth of an Ag Film on a Metallic Glass
Thin Solid Films,
2009
Kinetics of Facile Bilayer Island Formation for Ag on NiAl(110)
Phys. Rev. Letters,
2008
Exploration of Complex Multilayer Film Growth Morphologies: STM Analysis and Predictive Atomistic Modeling for Ag on Ag(111)
Phys. Rev. B,
2008
Quantum Stabilities and Growth Modes of Thin Metal Films: Unsupported and NiAlsupported Ag Films
Surface Science,
2008
Generic Twophase Coexistence, Relaxation Kinetics, and Interface Propagation in the Quadratic Contact Process: Analytic Studies
Physica A,
2008
Quadratic Contact Process: Phase Separation with InterfaceOrientationDependent Equistability
Phys. Rev. Letters,
2007
Generic Twophase Coexistence, Relaxation Kinetics, and Interface Propagation in the Quadratic Contact Process: Simulation Studies
Phys. Rev. E,
2007
Fluctuations and patterns in nanoscale surface reaction systems: Influence of reactant phase separation during CO oxidation
Phys. Rev. B,
2007
Fronts and fluctuations in a tailored model for CO oxidation on metal(100) surfaces
J. Phys. Cond. Matter,
2007
Ripening of monolayer vacancy pits on metal surfaces: Pathways, energetics, and sizescaling for Ag(111) versus Ag(100)
Phys. Rev. B,
2007
Strongly Driven Coarsening of HeightSelected Pb Islands on Si(111)
Surf. Sci. Letters,
2007
Scanning Tunneling Microscopy and Density Functional Theory Study of Initial Bilayer Growth of Ag Films on NiAl(110)
Phys. Rev. B,
2007
Nucleation of Ag thin films on fivefold surfaces of iAlPdMn quasicrystals
Phys. Rev. B,
2007
Terracedependent Nucleation of Small Ag Clusters on a Fivefold Icosahedral Quasicrystal Surface
Phil. Mag.,
2007
Atomistic latticegas modeling of COoxidation on Pd(100): Temperatureprogrammed spectroscopy and steadystate behavior
J. Chem. Phys.,
2006
Chemical diffusion in mixed CO+O adlayers and reaction front propagation in COoxidation on Pd(100)
J. Chem. Phys.,
2006
Mound Slope and Shape Selection during Unstable Multilayer Growth: Analysis of Step Dynamics Model including Downward Funneling
Phys. Rev. B,
2006
Reply to Comment on “Monotonically decreasing size distributions for onedimensional Ga rows on Si(100)
Phys. Rev. B,
2006
Island formation during Al deposition on 5fold AlCuFe quasicrystalline surfaces: Kinetic Monte Carlo simulation of a disorderedbondnetwork latticegas model
Surface Science,
2006
Modeling of the energetics and kinetics of Aldeposition on 5fold Alrich quasicrystal surfaces
Phil. Mag.,
2006
Theoretical analysis of mound slope selection during unstable multilayer growth
Phys. Rev. Letters,
2005
Modeling of Island Formation during Submonolayer Deposition: A Stochastic GeometryBased Simulation (GBS) Approach
SIAM Multiscale Modeling & Simulation,
2005
Temperaturedependence of island growth shapes in submonolayer deposition of Ag on Ag(111)
Phys. Rev. B,
2005
Monotonically decreasing size distributions for onedimensional Ga rows on Si(100)
Phys. Rev. B,
2005
Simultaneous etching and oxidation of vicinal Si(100) surfaces: Atomistic latticegas modeling of morphological evolution
Phys. Rev. B,
2005
Step Structure on the FiveFold AlPdMn Quasicrystalline Surface and on Related Surfaces
Surface Science,
2005
From Atomic Scale Ordering to Mesoscale Spatial Patterns in Surface Reactions: A Heterogeneous Coupled LatticeGas (HCLG) Simulation Approach
SIAM Multiscale Modeling & Simulation,
2005
From Atomic Scale Reactant Ordering to Mesoscale Reaction Front Propagation: CO Oxidation on Pd(100)
Phys. Rev. B,
2004
LatticeGas modeling of the formation and ordering of oxygen adlayers on Pd(100)
Surface Science,
2004
Crossover between MeanField and Ising Critical Behavior in a LatticeGas ReactionDiffusion Model
J. Statistical Phys.,
2004
Energetic Parameters for Atomic Scale Processes on Ag(100)
J. Phys. Chem. B,
2004
Growth Coalescence Shapes for Islands during Metal(100) Homoepitaxy
Phys. Rev. B,
2004
Atomistic Modeling of Morphological Evolution during Simultaneous Etching and Oxidation of Si(100)
Surface Science,
2004
Geometrybased Simulation of Submonolayer Film Growth
Phys. Rev. B,
2003
Geometrybased Simulation (GBS) Algorithms for Island Nucleation and Growth during Submonolayer Deposition
Surface Science,
2003
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Growth of Ag Thin Films on Complex Surfaces of Quasicrystals and Approximant Phases
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Use of Adsorbates to Manipulate Nanostructure Formation: O+Ag/Ag(100)
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Critical Behavior in an Atomistic Surface Reaction Model exhibiting Bistability: COOxidation with Rapid COdiffusion
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From Atomistic LatticeGas Models for Surface Reactions to Hydrodynamic ReactionDiffusion Equations
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Fluctuations and Bistability in a Hybrid Atomistic Model for CO Oxidation on Nanofacets: An Effective Potential Analysis
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Catalytic CO Oxidation on Nanoscale Pt Facets: Effect of Interfacet CO Diffusion on Bifurcation and Fluctuation Behavior
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Passive and Active Oxidation of Si(100) by Atomic Oxygen: Theoretical Study of Possible Reaction Mechanisms
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Sintering of 2D Nanoclusters in Metal(100) Homoepitaxial Systems: Deviations from Predictions of Mullins Continuum Theory
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Island Sizes and Capture Zone Areas in Submonolayer Deposition: Analysis via Scaling and Factorization of the Joint Probability Distribution
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Evolution of TwoDimensional WormLike Nanoclusters on Metal Surfaces
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Nucleation, Adatom Capture, and Island Size Distributions: Unified Scaling Analysis for Submonolayer Deposition
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Morphology of Multilayer Ag/Ag(100) Films versus Deposition Temperature: STM Analysis and Atomistic LatticeGas Modeling
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Homoepitaxial Growth of Metal Films at Very Low Temperatures: LatticeGas Models with Restricted Downward Funneling
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Fluctuations and Critical Phenomena in Catalytic COOxidation on Nanoscale Pt Facets
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Using Temperature to Tune Film Roughness: NonIntuitive Behavior in a Simple System
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Surface Science,
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Step Edge Barriers vs Step Edge Relaxation in GaAs:Sn MBE
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Island Size and Environment Dependence of Adatom Capture: Cu/Co Islands on Ru(0001)
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Evolution of FarFromEquilibrium Nanostructures Formed by ClusterStep and ClusterCluster Coalescence in Metal Films
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Formation and Relaxation of 2D Island Arrays in Metal(100) Homoepitaxy
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Formation and Equilibration of Submonolayer Island Distributions in Ag/Ag(100) Homoepitaxy
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HRLEED Profile Analysis and Diffusion Barrier Estimation for Submonolayer Ag/Ag(100) Homoepitaxy
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Submonolayer Island Formation and the Onset of Multilayer Growth during Ag/Ag(100) Homoepitaxy
Surface Science,
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Reactive Removal of Unstable NO+CO Adlayers: Chemical Diffusion and Reaction Front Propagation
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Hydrodynamic Limits for the MonomerDimer Surface Reaction Models: Chemical Diffusion, Wave Propagation, Equistability
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Surface Science,
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Scaling Analysis of Surface Roughness and Bragg Oscillation Decay in Models for LowTemperature Epitaxial Growth
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Scaling Analysis of Surface Roughness for Simple Models of MolecularBeam Epitaxy
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Modelling Spatiotemporal Behavior of the NO + CO Reaction on Pt
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Velocity Correlation Functions for Finite Onedimensional Systems
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