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

Schoendorff G; de Jong W A; Van Stipdonk M J; Gibson J K; Rios D; Gordon M S; Windus T L . 2011. On the Formation of "Hypercoordinated" Uranyl Complexes. Inorganic Chemistry. 50:8490-8493. abstract
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DeFusco A; Minezawa N; Slipchenko L V; Zahariev F; Gordon M S . 2011. Modeling Solvent Effects on Electronic Excited States. Journal of Physical Chemistry Letters. 2:2184-2192. abstract
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Sok S; Willow S Y; Zahariev F; Gordon M S . 2011. Solvent-Induced Shift of the Lowest Singlet pi -> pi* Charge-Transfer Excited State of p-Nitroaniline in Water: An Application of the TDDFT/EFP1 Method. Journal of Physical Chemistry A. 115:9801-9809. abstract
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Nedd S; Kobayashi T; Tsai C H; Slowing I I; Pruski M; Gordon M S . 2011. Using a Reactive Force Field To Correlate Mobilities Obtained from Solid-State (13)C NMR on Mesoporous Silica Nanoparticle Systems. Journal of Physical Chemistry C. 115:16333-16339. abstract
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DeFusco A; Ivanic J; Schmidt M W; Gordon M S . 2011. Solvent-Induced Shifts in Electronic Spectra of Uracil. Journal of Physical Chemistry A. 115:4574-4582. abstract
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Nagata T; Brorsen K; Fedorov D G; Kitaura K; Gordon M S . 2011. Fully analytic energy gradient in the fragment molecular orbital method. Journal of Chemical Physics. 134:124115 . abstract
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Nagata T; Fedorov D G; Sawada T; Kitaura K; Gordon M S . 2011. A combined effective fragment potential-fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin. Journal of Chemical Physics. 134:034110. abstract
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Arora P; Li W; Piecuch P; Evans J W; Albao M; Gordon M S . 2010. Diffusion of Atomic Oxygen on the Si(100) Surface. Journal of Physical Chemistry C. 114:12649-12658. abstract
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Ghosh D; Kosenkov D; Vanovschi V; Williams C F; Herbert J M; Gordon M S; Schmidt M W; Slipchenko L V; Krylov A I . 2010. Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers. Journal of Physical Chemistry A. 114:12739-12754. abstract
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Schoendorff G; de Jong W A; Gordon M S; Windus T L . 2010. Gas Phase Computational Studies on the Competition between Nitrite and Water Ligands in Uranyl Complexes. Journal of Physical Chemistry A. 114:8902-8912. abstract
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