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

West A C; Schmidt M W; Gordon M S; Ruedenberg K . 2013. A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions. Journal of Chemical Physics. 139:234107. abstract
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Schmidt M W; Gordon M S . 2013. The Decomposition of Hydrazine in the Gas Phase and over an Iridium Catalyst. Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics. 227:1301-1336. abstract
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Kocia L; Young S M; Kholod Y A; Fayer M D; Gordon M S; Rappe A M . 2013. Theoretical examination of picosecond phenol migration dynamics in phenylacetylene solution. Chemical Physics. 422:175-183. abstract
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Markutsya S; Devarajan A; Baluyut J Y; Windus T L; Gordon M S; Lamm M H . 2013. Evaluation of coarse-grained mapping schemes for polysaccharide chains in cellulose. Journal of Chemical Physics. 138:214108. abstract
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Gordon M S; Smith Q A; Xu P; Slipchenko L V; Johnson M A; Martinez T J . 2013. Accurate First Principles Model Potentials for Intermolecular Interactions. Annual Review of Physical Chemistry, Vol 64. 64:553-578. abstract
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Gaenko A; Windus T L; Sosonkina M; Gordon M S . 2013. Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) Method. Journal of Chemical Theory and Computation. 9:222-231. abstract
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Brorsen K R; Minezawa N; Xu F; Windus T L; Gordon M S . 2012. Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient. Journal of Chemical Theory and Computation. 8:5008-5012. abstract
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Rios D; Schoendorff G; Van Stipdonk M J; Gordon M S; Windus T L; Gibson J K; de Jong W A . 2012. Roles of Acetone and Diacetone Alcohol in Coordination and Dissociation Reactions of Uranyl Complexes. Inorganic Chemistry. 51:12768-12775. abstract
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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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Sok S; Gordon M S . 2012. A dash of protons: A theoretical study on the hydrolysis mechanism of 1-substituted silatranes and their protonated analogs. Computational and Theoretical Chemistry. 987:2-15. abstract
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