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.


Bytautas L; Ruedenberg K . 2010. Accurate ab initio potential energy curve of O-2. I. Nonrelativistic full configuration interaction valence correlation by the correlation energy extrapolation by intrinsic scaling method. Journal of Chemical Physics. 132:074109. abstract
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Ge Y B; Gordon M S; Battaglia F; Fox R O . 2010. Theoretical Study of the Pyrolysis of Methyltrichlorosilane in the Gas Phase. 3. Reaction Rate Constant Calculations. Journal of Physical Chemistry A. 114:2384-2392. abstract
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Liu D J . 2010. Density functional analysis of key energetics in metal homoepitaxy: Quantum size effects in periodic slab calculations. Physical Review B. 81:035415. abstract
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Minezawa N; Gordon M S . 2009. Optimizing Conical Intersections by Spin-Flip Density Functional Theory: Application to Ethylene. Journal of Physical Chemistry A. 113:12749-12753. abstract
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Albao M A; Evans J W; Chuang F C . 2009. A kinetic Monte Carlo study on the role of defects and detachment in the formation and growth of In chains on Si(100). Journal of Physics-Condensed Matter. 21:405002. abstract
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Han Y; Liu D J . 2009. Quantum size effects in metal nanofilms: Comparison of an electron-gas model and density functional theory calculations. Physical Review B. 80:155404. abstract
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Mullin J M; Roskop L B; Pruitt S R; Collins M A; Gordon M S . 2009. Systematic Fragmentation Method and the Effective Fragment Potential: An Efficient Method for Capturing Molecular Energies. Journal of Physical Chemistry A. 113:10040-10049. abstract
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Nagata T; Fedorov D G; Kitaura K; Gordon M S . 2009. A combined effective fragment potential-fragment molecular orbital method. I. The energy expression and initial applications. Journal of Chemical Physics. 131:024101. abstract
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Liu D J; Evans J W . 2009. Atomistic and multiscale modeling of CO-oxidation on Pd(100) and Rh(100): From nanoscale fluctuations to mesoscale reaction fronts. Surface Science. 603:1706-1716. abstract
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Bytautas L; Ruedenberg K . 2009. Ab initio potential energy curve of F-2. IV. Transition from the covalent to the van der Waals region: Competition between multipolar and correlation forces. Journal of Chemical Physics. 130:204101. abstract
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