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Benjamin Stein

Benjamin Stein

Phone (505) 667-5272


  • Chemical Science
  • Inorganic chemistry
  • Physical chemistry
  • Radiochemistry
  • Actinide chemistry
  • Transuranics
  • Plutonium chemistry
  • Medical isotopes
  • Chemical synthesis
  • Computational chemistry
  • Actinium225
  • Separations chemistry
  • Science of Signatures - In Situ Measurements
  • Protein nuclear magnetic resonance (NMR)


  • Use of optical spectroscopies, including (resonance) Raman and magnetic circular dichroism, electron paramagnetic and nuclear magnetic resonance spectroscopies.
  • Handling, preparation, and analysis of biological samples, with special emphasis on spectroscopic studies of metalloenzymes.
  • Synchrotron based X-ray spectroscopies, including X-ray absorption and XAFS. Experience with the analysis of a wide variety of inorganic, organometallic, and metalloenzyme samples by these techniques.
  • Handling, characterization, and preparation of radioactive materials, including both long- and short- lived isotopes and samples of high activity.
  • Synthesis and characterization of organic, inorganic, and organometallic compounds.
  • Experience with computational chemistry methodologies, including density functional theory (DFT), ab initio, and molecular mechanics (MM). Emphasis on calculation of spectroscopic properties of inorganic and bioinorganic systems.  



2015 Doctor of Philosophy in Chemistry (with distinction), University of New Mexico.

2007 Bachelor of Science in Chemistry, University of Northern Colorado.


LANL Positions

2015-Present Seaborg Postdoctoral Fellow. Inorganic, Isotope, and Actinide Chemistry Group (C-IIAC).


Professional Societies

2007-Present American Chemical Society.



2015 Seaborg Postdoctoral Fellowship. Los Alamos National Laboratories.

2015 Dissertation Defense and Manuscript Approved with Distinction. University of New Mexico.

2014 Smith-Dow Graduate Fellowship. University of New Mexico.

2007 Outstanding Chemistry Major. University of Northern Colorado.



Kirk, M.L. and Stein, B.W. Molybdenum Enzymes, in Comprehensive Inorganic Chemistry II2013. doi:10.1016/B978-0-08-097774-4.00316-8.

Ferrier, M.G.; Stein, B.W.; Batista, E.R.; Berg, J.M.; Birnbaum, E.R.; Engle, J.W.; John, K.D.; Kozimor, S.A.; Pacheco, J.L.; Redman, L.N. Synthesis and Characterization of the Actinium Aquo Ion. ACS Cent. Sci. 2017 Article ASAP. 

Cross, J.N.; Macor, J.A.; Bertke, J.A.; Ferrier, M.G.; Girolami, G.S.; Kozimor, S.A.; Maassen, J.R.; Scott, B.L.; Shuh, D.K.; Stein, B.W.; Stieber, S.C.E. Comparisons of Americium, Neodymium, and Europium Complexed by 2,2-Biphenylenedithiophosphinate. Angew. Chem. Int. Ed. 2016, Accepted. 

Ferrier, M.G.; Batista, E.R.; Berg, J.M.; Birnbaum, E.R.; Cross, J.N; Engle, J.W.; Kozimor, S.A.; Pacheco, J.L.; Stein, B.W.; Stieber, S.C.E.; Wilson, J.J. Spectroscopic and computational investigation of actinium coordination chemistry. Nat. Comm. 2016, Accepted. 

Cary, S.K.; Ferrier, M.G.; Baumbach, R.E.; Silver, M.A.; Pacheco J.L.; Kozimor S.A.; La Pierre, H.S.; Stein, B.W., Arico, A.A.; Gray, D.L.; Albrecht-Schmitt, T.E. Monomers, Dimers, and Helices: Com- plexities of Cerium and Plutonium Phenanthrolinecarboxylates. Inorg. Chem. 2016, 55, 4373–4380 doi:10.1021/acs.inorgchem.6b00077. 

Gao, J.; Stein, B.W.; Thomas, A.K.; Garcia J.A.; Yang, J.; Kirk, M.L.; Grey, J.K. Enhanced Charge Transfer Doping Efficiency in J-Aggregate Poly (3-hexylthiophene) Nanofibers. J. Phys. Chem. C 2015, 119, 16396–16402. doi:10.1021/acs.jpcc.5b05191. 

Shultz, D.; Stasiw, D.; Kirk, M.; Zhang, J.; Stein, B.; Dangi, R.; Sommer, R.; Wojtas, L. Determining the Conformational Landscape of σ and π Coupling Using para-Phenylene and “Aviram–Ratner" Bridges. J. Am. Chem. Soc. 2015, 137, 9222–9225. 

Yang, J.; Kersi, D.K.; Giles, L.J.; Stein, B.W.; Feng C.; Tichnell C.R.; Shultz, D.A.; Kirk, M.L., Ligand Control of Donor–Acceptor Excited-State Lifetimes. Inorg. Chem. 2014, 53, 4791–4793. doi:10.1021/ic500217y. 

Stein, B.W.; Kirk, M.L. Electronic structure contributions to reactivity in xanthine oxidase family enzymes. J. Biol. Inorg. Chem. 2014, 20, 183–194. doi:10.1007/s00775-014-1212-8. 

Cutsail, G.E.; Stein, B.W.; Subedi, D.; Smith, J.M.; Kirk, M.L.; Hoffman, B.M. EPR, ENDOR, and Electronic Structure Studies of the Jahn-Teller Distortion in an Fe(V) Nitride. J. Am. Chem. Soc. 2014, 136, 12323–12336. doi:10.1021/ja505403j. JACS Spotlight. 

Stein, B.W.; Kirk, M.L. Frontier Molecular Orbital Contributions to CO Oxidation in Mo-Cu Carbon Monoxide Dehydrogenase. Chem. Commun. 2014, 50, 1104–1106. doi:10.1039/C3CC47705C. 

Kirk, M.L.; Shultz, D.A., Stasiw, D.E.; Habel-Rodriguez, D.; Stein, B.; Boyle, P.D. Electronic and Exchange Coupling in a Cross-Conjugated D-B-A Biradical: Mechanistic Implications for Quantum Interference Effects. J. Am. Chem. Soc. 2013, 135, 14713–14725. doi:10.1021/ja405354x. 

Barry, B.M.; Stein, B.W.; Larsen, C.A.; Wirtz, M.N.; Geiger, W.E.; Waterman, R.; Kemp, R.A. Metal Complexes (M = Zn, Sn, and Pb) of 2-Phosphinobenzenethiolates: Insights into Ligand Folding and Hemilability. Inorg. Chem. 2013, 52, 9875–9884 doi:10.1021/ic400990n. 

Rothery, R.A.; Stein. B.; Solomonson, M.; Kirk, M.L.; Weiner, J.H. Pyranopterin conformation defines the function of molybdenum and tungsten enzymes. P. Natl. Acad. Sci. USA 2012, 109, 14773–14778. doi:10.1073/pnas.1200671109. 

O’Halloran, K.P. et. Al. Revisiting the Polyoxometalate-Based Late-Transition-Metal-Oxo Complexes: The “Oxo Wall” Stands. Inorg. Chem. 2012, doi:10.1021/ic2008914.  

Mtei, R.P.; Lyashenko, G; Stein B.; Rubie, N.; Hille, R.; Kirk, M.L. Spectroscopic and Electronic Struc- ture Studies of a Dimethyl Sulfoxide Reductase Catalytic Intermediate: Implications for Electron-and Atom-Transfer Reactivity. J. Am. Chem. Soc. 2011, 133, 9762–9774. doi:10.1021/ja109178q. 

Sempombe, B.; Stein, B.; Kirk M.L. Spectroscopic and Electronic Structure Studies Probing Cova- lency Contributions to C–H Bond Activation and Transition-State Stabilization in Xanthine Oxidase. Inorg. Chem. 2011, 50, 10919–10928 doi:10.1021/ic201477n. 

Mtei, R.P.; Perera, E.; Mogesa, B.; Stein, B.; Basu, P.; Kirk, M.L. A Valence Bond Description of Dizwitterionic Dithiolene Character in an Oxomolybdenum-Bis(dithione) Complex. Eur. J. Inorg. Chem. 2011, 5467–5470 doi:10.1002/ejic.201101084.