Dr. Emily A. Smith

Ames Laboratory Associate and Assistant Professor, Iowa State University
Address
0706 Gilman Hall
Iowa State University
Ames, IA 50011
Phone 515-294-1424
Email esmith1@iastate.edu

Research Interests

The research focus of the Smith group includes developing new methodology and spectroscopy instrumentation for the analysis of biomaterials with nanometer-sized features. The goals of her research are to produce methods that will enable important information for developing cleaner and cheaper energy to be measured, and to understand the molecular events that lead to cellular function.


        Project Affiliations:

        Group Website:
        Emily Smith's Group Page

(Chronologically most recent on top)Education

  • 2005: Postdoctoral Fellowship: University of Arizona, Tucson
  • 2004: Postdoctoral Fellowship: University of Delaware, Newark
  • 2003: Ph.D. Analytical Chemistry, University of Wisconsin, Madison
  • 2000: M.S. Chemistry, Pennsylvania State University, State College
  • 1998: B.A. Chemistry, Northwestern University, Evanston, IL

(Chronologically most recent on top)Professional Appointments

  • 2007-present: U.S. Department of Energy, Ames Laboratory, Faculty Scientist
  • 2006-present: Iowa State University, Assistant Professor of Chemistry

(Chronologically most recent on top)Honors & Awards

  • NSF CAREER Award, 2009
  • Society of Analytical Chemists of Pittsburgh Starter Award, 2007
  • NIH Ruth L. Kirschstein National Research Service Award Individual Fellowship, 2005-2006
  • NIH Cancer Biology Postdoctoral Training Fellowship, University of Arizona, 2004-2005
  • Charles N. Reilley Award, Pharmacia Corporation, University of Wisconsin, 2002
  • Vilas Travel Fellowship, University of Wisconsin, 2002
  • Slifkin Excellence Award for Outstanding Accomplishment, University of Wisconsin, 2001
  • Roberts Graduate Fellowship, Pennsylvania State University, 1998-1999
  • Chemistry Department Scholar Award, Northwestern University, 1998

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

2012
Smith E A; Park S; Klein A T; Lee Y J . 2012. Bio-oil Analysis Using Negative Electrospray Ionization: Comparative Study of High-Resolution Mass Spectrometers and Phenolic versus Sugaric Components. Energy & Fuels. 26:3796-3802. abstract
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Mckee K J; Meyer M W; Smith E A . 2012. Near IR Scanning Angle Total Internal Reflection Raman Spectroscopy at Smooth Gold Films. Analytical Chemistry. 84:4300-4306. abstract
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2011
Lupoi J S; Smith E A . 2011. Evaluation of Nanoparticle-Immobilized Cellulase for Improved Ethanol Yield in Simultaneous Saccharification and Fermentation Reactions. Biotechnology and Bioengineering. 108:2835-2843. abstract
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Meyer M W; Lupoi J S; Smith E A . 2011. 1064 nm dispersive multichannel Raman spectroscopy for the analysis of plant lignin. Analytica Chimica Acta. 706:164-170. abstract
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Meyer M W; Smith E A . 2011. Optimization of silver nanoparticles for surface enhanced Raman spectroscopy of structurally diverse analytes using visible and near-infrared excitation. Analyst. 136:3542-3549. abstract
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Shih C J; Lupoi J S; Smith E A . 2011. Raman spectroscopy measurements of glucose and xylose in hydrolysate: Role of corn stover pretreatment and enzyme composition. Bioresource Technology. 102:5169-5176. abstract
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2010
Smith E A; Lee Y J . 2010. Petroleomic Analysis of Bio-oils from the Fast Pyrolysis of Biomass: Laser Desorption Ionization-Linear Ion Trap-Orbitrap Mass Spectrometry Approach. Energy & Fuels. 24:5190-5198. abstract
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Mckee K J; Smith E A . 2010. Development of a scanning angle total internal reflection Raman spectrometer. Review of Scientific Instruments. 81:043106. abstract
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Dr. Aaron D. Sadow

Scientist, Ames Laboratory and Associate Professor, Iowa State University
Address
2760 Gilman Hall
Iowa State University
Ames, IA 50011
Phone 515-294-8069
Email sadow@iastate.edu

Research Interests

  • Stereoselective organometallic chemistry, involving synthesis of achiral and chiral oxazolinylborate ligands, a range of reactive organometallic compounds, mechanistic investigations of their reactions, and development of catalytic transformations.
  • Alkyl ligands containing b-SiH groups, which impart interesting structural and spectroscopic features (e.g., b-agostic SiH moieties) as well as new reaction pathways (such as intermolecular b-hydride abstractions).
  • Surface supported organometallic chemistry, where the goal is to prepare 'single-site' catalysts and 'site-isolated well defined organometallic compounds on surfaces. Here, the ligand synthesis (oxazolinylborane, oxazolinylborate and silylmethyl ligands) and solution reactivity defined above will be applied to surface species.

        Project Affiliations:

        Group Website:
        Sadow's Group Page

(Chronologically most recent on top)Education

  • 2003-2005: Postdoctoral Associate, Swiss Federal Institute of Technology (ETH)
  • 2003: PhD., University of California, Berkeley
  • 1997: B.S., The Pennsylvania State University

(Chronologically most recent on top)Professional Appointments

  • 2011-Present: Associate Professor of Chemistry, Iowa State University
  • 2011-Present: Interim Director, Center for Catalysis, Iowa State University
  • 2005-Present: Faculty Scientist, Ames Laboratory
  • 2005-2010: Assistant Professor of Chemistry, Iowa State University  

(Chronologically most recent on top)Honors & Awards

  • 2010: Sloan Research Fellow 2010
  • 2010: NSF Career
  • 2009: Poster Prize, Inorganic Reaction Mechanisms Gordon Conference
  • 2008: Poster Prize, Organometallic Gordon Conference
  • 2006: Wilkinson Teaching Award, Department of Chemistry, Iowa State University

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

2008
Baird B; Pawlikowski A V; Su J; Wiench J W; Pruski M; Sadow A D . 2008. Easily Prepared Chiral Scorpionates: Tris(2-oxazolinyl)boratoiridium(I) Compounds and Their Interactions with MeOTf. Inorganic Chemistry. 47:10208-10210. abstract
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Dunne J F; Su J C; Ellern A; Sadow A D . 2008. A new scorpionate ligand: Tris(4,4-dimethyl-2-oxazolinyl)borate and its zirconium(IV) complexes. Organometallics. 27:2399-2401. abstract
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Dr. Klaus Ruedenberg

Ames Laboratory Associate and Distinguished Professor Emeritus, Iowa State University
Address
308 Wilhelm Hall
The Ames Laboratory
Ames, IA 50011-3020
Phone 515-294-2582
Email ruedenberg@iastate.edu

Research Interests

  • Description of chemical bonding and reactions based on the quantum theory of molecular electronic structure, encompassing mathematical rigor, computational implementation and conceptual interpretations relating to physical and chemical intuition
  • Development of fundamental methods for the quantitative determination of accurate ab-initio wavefunctions and energies including electron-correlation
  • Development of rigorous analyses of ab-initio wavefunctions and energies in terms of interactions between atomic constituents as a basis for chemical models
  • Determination of potential energy surfaces governing chemical reactions and elucidation of their global and local features, in particular reactive transition regions, surface intersections and spectra
  • Deduction and prediction of quantitative implications regarding reaction energies, activation energies and reaction mechanisms
  • Investigation of specific chemical systems, in particular reactions involving molecules relevant to combustion, atmospheric chemistry and catalysis

        Project Affiliations:
        Chemical Physics

        Group Website:

(Chronologically most recent on top)Education

  • Ph.D., Theoretical Physics, University of Zürich, Switzerland (1950)
  • M.S., Chemistry and Mathematics, University of Fribourg, Switzerland (1944)

(Chronologically most recent on top)Professional Appointments

  • Distinguished Professor Emeritus and Senior Associate in the Ames Laboratory, Iowa State University (1991-present)
  • Distinguished Professor in Sciences and Humanities, Iowa State University (1978-91)
  • Professor of Chemistry and Physics and Senior Chemist in the Ames Laboratory, Iowa State University (1964-91)
  • Professor of Chemistry, Johns Hopkins University (1962-64)
  • Assistant and Associate Professor of Chemistry and Physics, and Chemist in the Ames Laboratory, Iowa State University (1955-62)
  • Visiting Faculty Member: Summer School, University of Uppsala (1959); Brookhaven National Laboratory (1960); Institute for Theoretical Physics, University of Naples (1961); Summer School, Robert College, Istanbul (1964); Physical and Organic Chemistry Institutes, Swiss Federal Institute of Technology, Zürich (1966/67); Summer Institute, Tufts University, Boston (1968); Chemistry Department, Washington State University, Pullman (1970); Chemistry Department, University of California at Santa Cruz (1973); Physical Chemistry Institute, University of Bonn (1974); Chemistry Department, Monash University, and CSIRO David Rivett Laboratory, Melbourne, Australia (1982); Physical Chemistry Institute, University of Kaiserslautern, Germany (1987).
  • Editor in Chief, Theoretica Chimica Acta (1985-96).

(Chronologically most recent on top)Honors & Awards

  • Honorary Member, International Academy of Mathematical Chemistry (2005)
  • National Award in Theoretical Chemistry, American Chemical Society (2002)
  • Honorary Editor, Theoretical Chemistry Accounts (1996 – present)
  • Honorary PhD, University of Siegen, Germany (1994)
  • Honorary PhD, University of Bielefeld, Germany (1991)
  • Fulbright Senior Scholar (1982)
  • Midwest Award, American Chemical Society (1982)
  • Fellow American Association for the Advancement of Science (1980)
  • Fellow American Institute of Chemists (1979)
  • Honorary PhD, University of Basel, Switzerland (1975)
  • Member, International Academy of Quantum Molecular Sciences (1973)
  • Guggenheim Fellow (1966/7)
  • Fellow, American Physical Society (1962)

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

2007
Ruedenberg K; Schmidt M W . 2007. Why does electron sharing lead to covalent bonding? A variational analysis. Journal of Computational Chemistry. 28:391-410. abstract
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Bitter T; Ruedenberg K; Schwarz W H E . 2007. Toward a physical understanding of electron-sharing two-center bonds. I. General aspects. Journal of Computational Chemistry. 28:411-422. abstract
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Dr. Marek Pruski

Scientist, Ames Laboratory and Adjunct Professor, Iowa State University
Address
230 Spedding Hall
The Ames Laboratory
Ames, IA 50011-3020
Phone 515-294-2017
Fax 515-294-4709
Email marek@ameslab.gov

Research Interests

  • High resolution solid state NMR methods
  • Applied studies: heterogeneous catalysis and other complex materials

        Project Affiliations:
        Nanorefinery

        Group Website:

(Chronologically most recent on top)Education

  • Ph.D. 1981, Nicholas Copernicus University
  • B.S. 1977, Nicholas Copernicus University, Torun, Poland

(Chronologically most recent on top)Professional Appointments

  • 2003, 2009, Visiting Professor, University of Caen, France
  • 1998, 2000, Visiting Professor, University of Lille, France
  • 1988-present, Associate Scientist, Scientist and Senior Scientist, Ames Laboratory
  • 1985-1988, Postdoctoral Fellow, Ames Laboratory, Iowa State University
  • 1982-1985, Lecturer and Research Assistant, Nicholas Copernicus University

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

2008
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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2007
Wiench J W; Bronnimann C E; Lin V S Y; Pruski M . 2007. Chemical shift correlation NMR spectroscopy with indirect detection in fast rotating solids: Studies of organically functionalized mesoporous silicas. Journal of the American Chemical Society. 129:12076-+. abstract
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Dolotko O; Zhang H Q; Ugurlu O; Wiench J W; Pruski M; Chumbley L S; Pecharsky V . 2007. Mechanochemical transformations in Li(Na)AlH4-Li(Na)NH2 systems. Acta Materialia. 55:3121-3130. abstract
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Amoureux J P; Trebosc J; Wiench J; Pruski M . 2007. HMQC and refocused-INEPT experiments involving half-integer quadrupolar nuclei in solids. Journal of Magnetic Resonance. 184:1-14. abstract
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Cai Y; Kumar R; Huang W; Trewyn B G; Wiench J W; Pruski M; Lin V S Y . 2007. Mesoporous aluminum silicate catalyst with single-type active sites: Characterization by solid-state NMR and studies of reactivity for Claisen rearrangement reactions. Journal of Physical Chemistry C. 111:1480-1486. abstract
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Dr. Jacob W. Petrich

Ames Laboratory Associate and Professor, Iowa State University
Address
0773 Gilman Hall
Iowa State University
Ames, IA 50011
Phone 515-294-9422
Fax 515-294-0105
Email jwp@iastate.edu

Research Interests

  • Understanding fundamental chemical processes such as hydrogen atom transfer.
  • Investigation and development of light-induced antiviral and antitumor agents.
  • Understanding ligand binding in novel heme proteins.
  • Exploiting non-natural amino acids to study protein structure and dynamics.
  • Recently we have become involved in developing sensitive devices for the detection of environmental contaminants, in particular for use in food safety and health applications. We have most recently developed, patented, and licensed a technology based on fluorescence detection for use in the real-time identification of contaminated meat products. Until now, food inspection has been carried out either by eye on isolated samples or by time-consuming biochemical laboratory procedures. Our device simply applies good physical/analytical chemistry ideas to this enormously practical and important problem. We are currently working on developing techniques to detect in real-time factors related to transmissible spongiform encephalopathies (TSEs) - that is, factors related to mad cow, Creutzfeldt-Jakob, or related diseases.

        Project Affiliations:

(Chronologically most recent on top)Education

  • Postdoctoral fellow at the Laboratoire d'Optique Appliquée, Ecole Polytechnique, Palaiseau, France, with Dr. Jean-Louis Martin.
  • Ph.D. in Physical Chemistry, The University of Chicago, December 1985.  Thesis advisor, Professor Graham R. Fleming.
  • B.S. in Chemistry, cum laude, Yale University, May 1980.

(Chronologically most recent on top)Professional Appointments

  • 2005-present: Chair, Department of Chemistry, Iowa State University
  • 2001-present: Professor of Chemistry, Iowa State University
  • 2000-2001: Maître de Recherche, Ecole Polytechnique, Palaiseau, France
  • 1995-2001: Associate Professor of Chemistry, Iowa State University
  • 1989-1995: Assistant Professor of Chemistry, Iowa State University
  • 1988-1989: Chargé de Recherche of the Ecole Polytechnique, Palaiseau, France
  • 1986-1987: Boursier of La Fondation pour la Recherche Médicale, France
  • 1986-1987: Poste Orange Visiting Research Fellow of the Institut National de la Santé et de la Recherche Médicale, France
  • 1985-1986: NSF-U.S. Industrialized Countries Postdoctoral Fellow

(Chronologically most recent on top)Honors & Awards

  • ISU College of Liberal Arts and Sciences Award for Departmental Leadership, 2009.
  • Fellow, American Association for the Advancement of Science, 2008.
  • Secretary's Honor Award for Enhancing Protection and Safety of the Nation's Agriculture and Food Supply, U.S. Department of Agriculture, Washington, DC, June 2004.
  • ISU College of Liberal Arts and Sciences Mid-Career Award for Excellence in Research/Artistic Creativity, 2004.
  • Agricultural Research Services Technology Transfer Award, 2003, New Orleans, January 2004.
  • Award Honoring Iowa State University Inventors, April 29, 2002.
  • 2002 Federal Laboratory Consortium Award for Excellence in Technology Transfer for work in Laser Detection in Food Safety, Little Rock, AK, May 8, 2002.
  • Recognition of Food Safety Technology by the Iowa Department of Economic Development, Iowa da Vinci Celebration and Conference, February 2001.
  • R&D 100 Award, 2000, “Method and System for Detecting Fecal and Ingesta Contamination on the Carcasses of Meat Animals”.
  • Finsen Award Lectureship, 2000 (Presented by the Association Internationale de Photobiologie and the American Society for Photobiology to an Outstanding Photobiology Researcher).
  • Office of Naval Research Young Investigator, 1991-1994.
  • Work featured on the cover of The Journal of Physical Chemistry A, Vol. 105, No. 6, 2001.
  • Work featured on the cover of The Journal of Physical Chemistry B, Vol. 106, No. 12, 2006.
  • Work featured on the cover of The Journal of Physical Chemistry B, Vol. 113, No. 32, 2009.

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

2013
Mahadevapuram R C; Carr J A; Chen Y Q; Bose S; Nalwa K S; Petrich J W; Chaudharya S . 2013. Low-boiling-point solvent additives can also enable morphological control in polymer solar cells. Synthetic Metals. 185:115-119. abstract
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Lesoine M D; Bhattacharjee U; Guo Y J; Vela J; Petrich J W; Smith E A . 2013. Subdiffraction, Luminescence-Depletion Imaging of Isolated, Giant, CdSe/CdS Nanocrystal Quantum Dots. Journal of Physical Chemistry C. 117:3662-3667. abstract
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2012
Lesoine M D; Bose S; Petrich J W; Smith E A . 2012. Supercontinuum Stimulated Emission Depletion Fluorescence Lifetime Imaging. Journal of Physical Chemistry B. 116:7821-7826. abstract
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Nalwa K S; Carr J A; Mahadevapuram R C; Kodali H K; Bose S; Chen Y Q; Petrich J W; Ganapathysubramanian B; Chaudhary S . 2012. Enhanced charge separation in organic photovoltaic films doped with ferroelectric dipoles. Energy & Environmental Science. 5:7042-7049. abstract
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Bose S; Barnes C A; Petrich J W . 2012. Enhanced stability and activity of cellulase in an ionic liquid and the effect of pretreatment on cellulose hydrolysis. Biotechnology and Bioengineering. 109:434-443. 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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Dr. Young-Jin Lee

Ames Laboratory Associate and Assistant Professor, Iowa State University
Address
271 Gilman Hall / 35A Carver Co-Lab
Iowa State University
Ames, IA 50011
Phone 515-294-1235
Email yjlee@iastate.edu

Research Interests

  • Biological mass spectrometry
  • Mass spectrometric imaging of plant metabolites
  • Protein 3D structures using cross-linking mass spectrometry
  • Petroleomic bio-oil analysis
  • Proteomics

        Project Affiliations:
        Nanorefinery

        Group Website:
        Young-Jin Lee Group

(Chronologically most recent on top)Education

  • Ph.D. 1997, Seoul National University, Seoul, Korea
  • B.S. 1991, Seoul National University, Seoul, Korea

(Chronologically most recent on top)Professional Appointments

  • 2008-present, Associate Scientist and Assistant Professor of Chemistry
  • 2002-2008, Mass Spectrometry Specialist, Genome Center (2006-2008), Molecular Structure Facility
  • 2000-2002, Post-doctoral research associate, Indiana University, Bloomington, IN
  • 1997-2000, Senior Scientist, Analysis Team, R&D Division, Hyundai Electronics, Korea

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

2008
Lee Y B; Caes B; Harmon B N . 2008. Role of oxygen 2p states for anti-ferromagnetic interfacial coupling and positive exchange bias of ferromagnetic LSMO/SRO bilayers. Journal of Alloys and Compounds. 450:1-6. abstract
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Tan L; Kreyssig A; Nandi S; Jia S; Lee Y B; Lang J C; Islam Z; Lograsso T A; Schlagel D L; Pecharsky V K; Gschneidner K A; Canfield P C; Harmon B N; McQueeney R J; Goldman A I . 2008. Spin-flop transition in Gd5Ge4 observed by x-ray resonant magnetic scattering and first-principles calculations of magnetic anisotropy. Physical Review B. 77:064425. abstract
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Starowicz P; Liu C; Khasanov R; Kondo T; Samolyuk G; Gardenghi D; Lee Y; Ohta T; Harmon B; Canfield P; Bud'ko S; Rotenberg E; Kaminski A . 2008. Direct observation of a Fermi surface and superconducting gap in LuNi2B2C. Physical Review B. 77:134520. abstract
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Kreyssig A; Green M A; Lee Y; Samolyuk G D; Zajdel P; Lynn J W; Bud'ko S L; Torikachvili M S; Ni N; Nandi S; Leao J B; Poulton S J; Argyriou D N; Harmon B N; McQueeney R J; Canfield P C; Goldman A I . 2008. Pressure-induced volume-collapsed tetragonal phase of CaFe2As2 as seen via neutron scattering. Physical Review B. 78:184517. abstract
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Paudyal D; Mudryk Y; Lee Y B; Pecharsky V K; Gschneidner K A J; Harmon B N . 2008. Understanding the extraordinary magnetoelastic behavior in GdNi. Physical Review B. 78:184436. abstract
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Lu Y; Cho M H; Kim J; Lee Y; Rhee J; Lee J H . 2008. Control of Diffracted Magneto-Optical Enhancement in Ni Gratings. Ieee Transactions on Magnetics. 44:3300-3302. abstract
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Liu C; Samolyuk G D; Lee Y; Ni N; Kondo T; Santander-Syro A F; Bud'ko S L; McChesney J L; Rotenberg E; Valla T; Fedorov A V; Canfield P C; Harmon B N; Kaminski A . 2008. K-Doping Dependence of the Fermi Surface of the Iron-Arsenic Ba1-xKxFe2As2 Superconductor Using Angle-Resolved Photoemission Spectroscopy. Physical Review Letters. 101:177005. abstract
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2007
Liu J; Trivedi N; Lee Y B; Harmon B N; Schmalian J . 2007. Quantum phases in a doped mott insulator on the Shastry-Sutherland lattice. Physical Review Letters. 99:227003. abstract
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Lee Y; Harmon B N; Goldman A I; Lang J C . 2007. Temperature dependent x-ray magnetic circular dichroism in Er2Fe17. Journal of Applied Physics. 101:09G525. abstract
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Haskel D; Lee Y B; Harmon B N; Islam Z; Lang J C; Srajer G; Mudryk Y; Gschneidner K A; Pecharsky V K . 2007. Role of Ge in bridging ferromagnetism in the giant magnetocaloric Gd-5(Ge1-xSix)(4) alloys. Physical Review Letters. 98:247205. abstract
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Dr. Robert S. Houk

Ames Laboratory Associate and Professor, Iowa State University
Address
B27 Spedding Hall
The Ames Laboratory
Ames, IA 50011-3020
Phone 515-294-9462
Fax 515-294-5233
Email rshouk@iastate.edu

Research Interests


        Project Affiliations:

(Chronologically most recent on top)Education

  • 1981, Postdoctoral Associate, Iowa State University
  • Ph.D. 1980, Iowa State University
  • B.S. 1974, Slippery Rock State College

(Chronologically most recent on top)Professional Appointments

  • 1981-present, Senior Chemist and Professor of Chemistry, Iowa State University

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

2008
Soyk M W; Zhao Q; Houk R S; Badman E R . 2008. A Linear Ion Trap Mass Spectrometer with Versatile Control and Data Acquisition for Ion/Ion Reactions. Journal of the American Society for Mass Spectrometry. 19:1821-1831. abstract
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2007
Spry P G; Heimann A; Messerly J D; Houk R S . 2007. Discrimination of metamorphic and metasomatic processes at the broken hill Pb-Zn-Ag deposit, Australia: Rare earth element signatures of garnet-rich rocks. Economic Geology. 102:471-494. abstract
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Lentz N B; Houk R S . 2007. Negative ion mode electrospray ionization mass spectrometry study of ammonium-counter ion clusters. Journal of the American Society for Mass Spectrometry. 18:285-293. abstract
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Choi C J; Anantharam V; Saetveit N J; Houk R S; Kanthasamy A; Kanthasamy A G . 2007. Normal cellular prion protein protects against manganese-induced oxidative stress and apoptotic cell death. Toxicological Sciences. 98:495-509. abstract
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Ryu W; Kim D; Lim H B; Houk R S . 2007. Polymer (polydimethylsiloxane (pdms)) microchip plasma with electrothermal vaporization for the determination of metal ions in aqueous solution. Bulletin of the Korean Chemical Society. 28:553-556. abstract
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Dr. Mark S. Gordon

Ames Laboratory Associate and Distinguished Professor, Iowa State University
Address
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

  • 1967-1970, Postdoctoral Associate, Iowa State University
  • Ph.D. 1968, Carnegie-Mellon University
  • B.S. 1963, Rensselaer Polytechnic Institute

(Chronologically most recent on top)Professional Appointments

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

(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

2007
Bytautas L; Matsunaga N; Nagata T; Gordon M S; Ruedenberg K . 2007. Accurate ab initio potential energy curve of F-2. III. The vibration rotation spectrum. Journal of Chemical Physics. 127:204313. abstract
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Bytautas L; Matsunaga N; Nagata T; Gordon M S; Ruedenberg K . 2007. Accurate ab initio potential energy curve of F-2. II. Core-valence correlations, relativistic contributions, and long-range interactions. Journal of Chemical Physics. 127:204301. abstract
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Bentz J L; Olson R M; Gordon M S; Schmidt M W; Kendall R A . 2007. Coupled cluster algorithms for networks of shared memory parallel processors. Computer Physics Communications. 176:589-600. abstract
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Slipchenko L V; Gordon M S . 2007. Electrostatic energy in the effective fragment potential method: Theory and application to benzene dimer. Journal of Computational Chemistry. 28:276-291. abstract
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Dr. Andreja Bakac

Scientist, Ames Laboratory and Adjunct Professor, Iowa State University
Address
29 Spedding Hall
The Ames Laboratory
Ames, IA 50011-3020
Phone 515-294-3544
Fax 515-294-5233
Email bakac@ameslab.gov

Research Interests

  • Chemical kinetics
  • Mechanisms of inorganic and organometallic reactions
  • Activation of oxygen with transition metal complexes
  • Catalytic oxidations
  • Chemistry of reactive intermediates, free radicals and excited states

        Project Affiliations:

        Group Website:

(Chronologically most recent on top)Education

  • 1976-1979, Postdoctoral Research Associate, Ames Laboratory
  • Ph.D. 1976, University of Zagreb

(Chronologically most recent on top)Professional Appointments

  • 2005-present, Adjunct Professor, Department of Chemistry, Iowa State University
  • 2000-present, Senior Scientist, Ames Laboratory
  • 1990, Temporary Associate Professor, Department of Chemistry, Iowa State University
  • 1984-2000, Scientist, Ames Laboratory
  • 1981-1984, Associate Scientist, Ames Laboratory
  • 1979-1981, Assistant Scientist II, Ames Laboratory
  • Visiting Scientist, Massachusetts Institute of Technology, 1993:
  • Visiting scientist, Tohoku University, Sendai, 1988 and 1990.

(Chronologically most recent on top)Honors & Awards

  • Special Creativity Award, National Science Foundation, 2008.
  • Professional and Scientific Excellence Award, Iowa State University, 1992.

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

2008
Vasbinder M J; Bakac A . 2008. Kinetics and mechanism of the reactions of ozone with superoxo, hydroperoxo, and hydrido complexes of rhodium(III). Inorganica Chimica Acta. 361:3193-3198. abstract
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2007
Vasbinder M J; Bakac A . 2007. Kinetics of oxidation of nitroxyl radicals with superoxometal complexes of chromium and rhodium. Inorganic Chemistry. 46:2322-2327. abstract
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Furczon M; Pestovsky O; Bakac A . 2007. Kinetics of dissociation of molecular oxygen from a superoxorhodium(III) complex and reactivity of a macrocyclic rhodium(II) ion. Inorganic Chemistry. 46:11461-11466. abstract
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Szajna-Fuller E; Bakac A . 2007. Thermodynamics of oxygen activation by macrocyclic complexes of rhodium. Inorganic Chemistry. 46:10907-10912. abstract
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Vasbinder M J; Bakac A . 2007. Hydrogen-atom transfer from transition metal hydroperoxides, hydrogen peroxide, and alkyl hydroperoxides to superoxo and oxo metal complexes. Inorganic Chemistry. 46:2921-2928. abstract
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Unusual Material Discovery Sets the Stage for Energy Efficiency Advances

Unusual Material

The arrangement of atoms in a material is very important. It controls whether a material is strong or weak, its magnetic properties, and, indeed, almost every other property that might make the material useful. Scientists strive to control the arrangement of atoms and this is done in various ways, often transforming one structure to another. This is typically done by adjusting the composition or changing the processing temperature.