Chemical Physics


Project Leader(s):
James Evans, Mark Gordon

Principal Investigators:
James Evans, Mark Gordon, Klaus Ruedenberg, Theresa Windus

Key Scientific Personnel:
Da-Jiang Liu, Michael Schmidt


The theoretical Chemical Physics program at Ames Laboratory supports integrated efforts in electronic structure theory and non-equilibrium statistical mechanical & multiscale modeling.  The primary focus is on the development and especially application of methods that enable the study of surface phenomena, heterogeneous catalysis, surface and bulk properties of solid clusters, solvent effects, and mechanisms in organometallic chemistry including solvents and relativistic effects.

Electronic structure theory efforts integrate development of fundamental theory by (expanding the capability for accurate treatment of large or complex systems of interest to DOE), with optimal strategies for computational implementation within GAMESS and NWChem. In particular, this includes development of embedding methods, effective fragment potential approaches, with special interest in liquid-solid interfaces, and a rigorous basis for semi-empirical tight-binding methods, all geared towards applications to various complex condensed phase systems.

The statistical mechanical & multiscale modeling studies often incorporate energetics from electronic structure analyses. A core focus is the modeling of chemisorption and heterogeneous catalysis on metal surfaces. We consider both reactions on extended surfaces (including multiscale studies of spatiotemporal behavior) and in nanoscale catalyst systems (including analysis of fluctuation effects). We also model transport and reaction processes at non-conducting surfaces and in mesoporous systems, and analyze fundamental behavior in general far-from-equilibrium reaction-diffusion systems.


This research is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences through the Ames Laboratory.  The Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358.


Ackerman D M; Wang J; Wendel J H; Liu D J; Pruski M; Evans J W . 2011. Catalytic conversion reactions mediated by single-file diffusion in linear nanopores: Hydrodynamic versus stochastic behavior. Journal of Chemical Physics. 134:114107. abstract
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Ackerman D M; Evans J W . 2011. Boundary Conditions for Burton-Cabrera-Frank Type Step-Flow Models: Coarse-Graining of Discrete 2d Deposition-Diffusion Equations. Multiscale Modeling & Simulation. 9:59-88. abstract
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Glezakou V A; Elbert S T; Xantheas S S; Ruedenberg K . 2010. Analysis of Bonding Patterns in the Valence Isoelectronic Series O-3, S-3, SO2, and OS2 in Terms of Oriented Quasi-Atomic Molecular Orbitals. Journal of Physical Chemistry A. 114:8923-8931. abstract
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Bytautas L; Ruedenberg K . 2010. The Range of Electron Correlation between Localized Molecular Orbitals. A Full Configuration Interaction Analysis for the NCCN Molecule. Journal of Physical Chemistry A. 114:8601-8612. abstract
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Guo X F; De Decker Y; Evans J W . 2010. Metastability in Schloegl's second model for autocatalysis: Lattice-gas realization with particle diffusion. Physical Review E. 82:021121. abstract
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Arora P; Li W; Piecuch P; Evans J W; Albao M; Gordon M S . 2010. Diffusion of Atomic Oxygen on the Si(100) Surface. Journal of Physical Chemistry C. 114:12649-12658. abstract
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Ghosh D; Kosenkov D; Vanovschi V; Williams C F; Herbert J M; Gordon M S; Schmidt M W; Slipchenko L V; Krylov A I . 2010. Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers. Journal of Physical Chemistry A. 114:12739-12754. abstract
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Thiel P A; Shen M M; Liu D J; Evans J W . 2010. Adsorbate-enhanced transport of metals on metal surfaces: Oxygen and sulfur on coinage metals. Journal of Vacuum Science & Technology A. 28:1285-1298. abstract
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Bitter T; Wang S G; Ruedenberg K; Schwarz W H E . 2010. Toward a physical understanding of electron-sharing two-center bonds. II. Pseudo-potential based analysis of diatomic molecules. Theoretical Chemistry Accounts. 127:237-257. abstract
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Russell S M; Liu D J; Kawai M; Kim Y; Thiel P A . 2010. Low-temperature adsorption of H2S on Ag(111). Journal of Chemical Physics. 133:124705. abstract
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