Chemical Physics

Personnel

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

Overview

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.

Publications

2012
Smith Q A; Ruedenberg K; Gordon M S; Slipchenko L V . 2012. The dispersion interaction between quantum mechanics and effective fragment potential molecules. Journal of Chemical Physics. 136:244107. abstract
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Ackerman D M; Wang J; Evans J W . 2012. Generalized Hydrodynamic Treatment of the Interplay between Restricted Transport and Catalytic Reactions in Nanoporous Materials. Physical Review Letters. 108:228301. abstract
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Nedd S A; DeYonker N J; Wilson A K; Piecuch P; Gordon M S . 2012. Incorporating a completely renormalized coupled cluster approach into a composite method for thermodynamic properties and reaction paths. Journal of Chemical Physics. 136:144109. abstract
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Wang C J; Liu D J; Evans J W . 2012. Schloegl's second model for autocatalysis on hypercubic lattices: Dimension dependence of generic two-phase coexistence. Physical Review E. 85:041109. abstract
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Bytautas L; Matsunaga N; Scuseria G E; Ruedenberg K . 2012. Accurate Potential Energy Curve for B-2. Ab Initio Elucidation of the Experimentally Elusive Ground State Rotation-Vibration Spectrum. Journal of Physical Chemistry A. 116:1717-1729. abstract
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Guo X F; Unruh D K; Liu D J; Evans J W . 2012. Tricriticality in generalized Schloegl models for autocatalysis: Lattice-gas realization with particle diffusion. Physica A-Statistical Mechanics and Its Applications. 391:633-646. abstract
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Gordon M S; Fedorov D G; Pruitt S R; Slipchenko L V . 2012. Fragmentation Methods: A Route to Accurate Calculations on Large Systems. Chemical Reviews. 112:632-672. abstract
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2011
Roskop L; Evans J W; Gordon M S . 2011. Adsorption and Diffusion of Gallium Adatoms on the Si(100)-2 x 1 Reconstructed Surface: A Multiconfiguration Self-Consistent Field Study Utilizing Molecular Surface Clusters. Journal of Physical Chemistry C. 115:23488-23500. abstract
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Shen M M; Liu D J; Jenks C J; Thiel P A . 2011. Comment on "Sulfur-Induced Reconstruction of Ag(111) Surfaces Studied by DFT". Journal of Physical Chemistry C. 115:23651-23651. abstract
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Devarajan A; Windus T L; Gordon M S . 2011. Implementation of Dynamical Nucleation Theory Effective Fragment Potentials Method for Modeling Aerosol Chemistry. Journal of Physical Chemistry A. 115:13987-13996. abstract
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