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

Asadchev A; Bode B M; Gordon M S . 2009. Performance of Electronic Structure Calculations on BG/L and XT4 Computers. Journal of Computational and Theoretical Nanoscience. 6:1290-1296. abstract
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Zorn D D; Albao M A; Evans J W; Gordon M S . 2009. Binding and Diffusion of Al Adatoms and Dimers on the Si(100)-2 x 1 Reconstructed Surface: A Hybrid QM/MM Embedded Cluster Study. Journal of Physical Chemistry C. 113:7277-7289. abstract
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Slipchenko L V; Gordon M S . 2009. Water-Benzene Interactions: An Effective Fragment Potential and Correlated Quantum Chemistry Study. Journal of Physical Chemistry A. 113:2092-2102. abstract
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Slipchenko L V; Gordon M S . 2009. Damping functions in the effective fragment potential method. Molecular Physics. 107:999-1016. abstract
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Sears K C; Ferguson J W; Dudley T J; Houk R S; Gordon M S . 2008. Theoretical investigation of small polyatomic ions observed in inductively coupled plasma mass spectrometry: HxCO+ and HxN2+ (x=1, 2, 3). Journal of Physical Chemistry A. 112:2610-2617. abstract
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Smith Q A; Slipchenko L V; Gordon M S . 2008. Modeling pi-pi interactions with the effective fragment potential method: The benzene dimer and substituents. Journal of Physical Chemistry A. 112:5286-5294. abstract
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Zorn D; Lin V S Y; Pruski M; Gordon M S . 2008. An interface between the universal force field and the effective fragment potential method. Journal of Physical Chemistry B. 112:12753-12760. abstract
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Zorn D; Lin V S Y; Pruski M; Gordon M S . 2008. Comparison of Nitroaldol Reaction Mechanisms Using Accurate Ab Initio Calculations. Journal of Physical Chemistry A. 112:10635-10649. abstract
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Kenny J P; Janssen C L; Gordon M S; Sosonkina M; Windus T L . 2008. A component approach to collaborative scientific software development: Tools and techniques utilized by the Quantum Chemistry Science Application Partnership. Scientific Programming. 16:287-296. abstract
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Bytautas L; Nagata T; Gordon M S; Ruedenberg K . 2007. Accurate ab initio potential energy curve of F-2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method. Journal of Chemical Physics. 127:164317. abstract
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