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

Arora P; Slipchenko L V; Webb S P; DeFusco A; Gordon M S . 2010. Solvent-Induced Frequency Shifts: Configuration Interaction Singles Combined with the Effective Fragment Potential Method. Journal of Physical Chemistry A. 114:6742-6750. abstract
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Asadchev A; Allada V; Felder J; Bode B M; Gordon M S; Windus T L . 2010. Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units. Journal of Chemical Theory and Computation. 6:696-704. abstract
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Kemp D D; Rintelman J M; Gordon M S; Jensen J H . 2010. Exchange repulsion between effective fragment potentials and ab initio molecules. Theoretical Chemistry Accounts. 125:481-491. abstract
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Li H; Fedorov D G; Nagata T; Kitaura K; Jensen J H; Gordon M S . 2010. Energy Gradients in Combined Fragment Molecular Orbital and Polarizable Continuum Model (FMO/PCM) Calculation. Journal of Computational Chemistry. 31:778-790. 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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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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Mullin J M; Gordon M S . 2009. Water and Alanine: From Puddles(32) to Ponds(49). Journal of Physical Chemistry B. 113:14413-14420. 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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Ferguson J W; Dudley T J; Sears K C; McIntyre S M; Gordon M S; Houk R S . 2009. Polyatomic ions in inductively coupled plasma-mass spectrometry Part II: Origins of N2H+ and HxCO+ ions using experimental measurements combined with calculated energies and structures. Spectrochimica Acta Part B-Atomic Spectroscopy. 64:690-696. abstract
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