Dr. Mark S. Gordon

Ames Laboratory Associate and Distinguished Professor, Iowa State University
201 Spedding Hall
The Ames Laboratory
Ames, IA 50011-3020
Phone 515-294-0452
Fax 515-294-5204
Email mark@si.fi.ameslab.gov

Research Interests

Developments and applications in ab initio electronic structure theory, and its interface with dynamics, materials and biochemistry; accurate elucidation of complex structures and mechanisms in organic, materials and organometallic chemistry, in the gas phase, in solution and on surfaces; new methods for treating the effects of solvation, for interfacing electronic structure calculations with dynamics, for obtaining accurate wave functions and properties for large molecules, and for treating surface chemistry and the liquid-surface interface; continuing development of the quantum chemistry code GAMESS.

        Project Affiliations:
        Chemical Physics

        Group Website:

(Chronologically most recent on top)Education

  • Ph.D., Chemistry, Carnegie-Mellon University, 1968
  • B.S., Chemistry, Rensselaer Polytechnic Institute, 1963

(Chronologically most recent on top)Professional Appointments

  • Senior Chemist and Distinguished Professor in Liberal Arts and Sciences, Iowa State University, 1998 - Present
  • Program Director, Applied Mathematics and Computational Sciences Program, Ames Laboratory, 1997 - Present
  • Senior Chemist and Professor, Iowa State University, 1992 - 1998 
  • Chair, Department of Chemistry, North Dakota State University, 1981 - 1989
  • Professor, North Dakota State University, 1977 - 1992
  • Associate Professor, North Dakota State University, 1973 - 1977
  • Assistant Professor, North Dakota State University, 1970 - 1973 

(Chronologically most recent on top)Honors & Awards

  • ACS Award for Computers in Chemical & Pharmaceutical Research, 2009
  • Named 1st Craig Chair in Chemistry, ISU, 2006
  • ISU Master Teacher Award, 2005
  • ISU Award for Research or Artistic Creativity, 2005
  • International Academy of Quantum Molecular Science, elected 2004
  • American Chemical Society Midwest Award, 2004
  • Fulbright Senior Scholar, 2003 - 2004
  • Fellow, American Physical Society, 2001
  • LAS College Award for Excellence in Research, ISU, 1997
  • NDSU Faculty Lecturer, 1988
  • Meritorious Faculty Member Award, NDSU Chemistry, 1979

(Chronologically most recent on top)Publications with the Ames Laboratory

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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Markutsya S; Kholod Y A; Devarajan A; Windus T L; Gordon M S; Lamm M H . 2012. A coarse-grained model for beta-D-glucose based on force matching. Theoretical Chemistry Accounts. 131:1162. abstract
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Leang S S; Zahariev F; Gordon M S . 2012. Benchmarking the performance of time-dependent density functional methods. Journal of Chemical Physics. 136:104101. 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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Fletcher G D; Fedorov D G; Pruitt S R; Windus T L; Gordon M S . 2012. Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method. Journal of Chemical Theory and Computation. 8:75-79. abstract
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Carlson P J; Bose S; Armstrong D W; Hawkins T; Gordon M S; Petrich J W . 2012. Structure and Dynamics of the 1-Hydroxyethyl-4-amino-1,2,4-triazolium Nitrate High-Energy Ionic Liquid System. Journal of Physical Chemistry B. 116:503-512. abstract
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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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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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Gordon M S; Roskop L; Devarajan A . 2011. Perspective on "The Restricted Active Space Self-Consistent-Field Method, Implemented with a Split-Graph Unitary Group Approach". International Journal of Quantum Chemistry. 111:3280-3283. abstract
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Smith Q A; Gordon M S; Slipchenko L V . 2011. Effective Fragment Potential Study of the Interaction of DNA Bases. Journal of Physical Chemistry A. 115:11269-11276. abstract
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