Nir Goldman

Deputy Group Leader, Non-Equilibrium Theory
Materials Science Division
Phone: +19254223994


  • Ph.D., Physical Chemistry, University of California at Berkeley, 2003
  • B.S., Chemistry, Yale University, 1997

Research Interests

Novel approaches to semi-empirical quantum simulations and reactive force fields, including the following application areas

  • Astrobiological synthesis of life-building compounds under extreme thermodynamic conditions
  • Modeling of laser-driven dynamic compression experiments related to high pressure-temperature materials properties
  • Corrosion on metal and metal-oxides due to atmospheric gases
  • Aging and degradation of polymeric materials

Honors and Awards

  • 2018 Fellow of the American Physical Society
  • 2018 Physical and Life Sciences Directorate Award, For Excellence in Postdoctoral Mentoring
  • 2013 Physical and Life Sciences Directorate Award, For Excellence in Publication, "Prebiotic Chemistry Within a Simple Impacting Icy Mixture", Journal of Physical Chemistry A, 117, 5124 (2013)
  • 2011 Physical and Life Sciences Directorate Award, For Excellence in Publication, "Synthesis of Glycine-Containing Complexes in Impacts of Comets on Early Earth", Nature Chemistry, 1, 57 (2010)
  • 2009 Physical and Life Sciences Directorate Award, For Excellence in Publication, "Catalytic Behavior of Dense Hot Water", Nature Chemistry, 1, 57 (2009)
  • 2009 Physical and Life Sciences Directorate Award, citation: "For contributions to understanding TATB reactions and conducting State-of-the-art first principles simulations"
  • 2009 Chemical Sciences Division SPOT Award, For Excellence in Publication, "Nitrogen-Rich Heterocycles as Reactivity Retardants in Shocked Insensitive Explosives", J. Am. Chem. Soc., 131, 5483 (2009)
  • 2005 Harold C. Graboske Award for Excellence in Postdoctoral Research, Chemistry and Material Science Directorate, LLNL
  • 2004 Outstanding Poster Presentation, Chemistry and Material Science Postdoc Symposium, LLNL, title: "Simulations of Water under the Extreme Conditions of Planetary Interiors"

Selected Publications

  1. Matthew P. Kroonblawd, Batikan Koroglu, Joseph M. Zaug, Philip F. Pagoria, Nir Goldman, Eran Greenberg, Vitali B. Prakapenka, Martin Kunz, Sorin Bastea, and Elissaios Stavrou, “Effects of pressure on the structure and lattice dynamics of ammonium perchlorate: A combined experimental and theoretical study,” J. Chem. Phys., 034501, 149 (2018).
  2. Joseph Zaug, Ryan Austin, Michael Armstrong, Jonathan Crowhurst, Nir Goldman, Louis Ferranti, Cheng Saw, Raymond Swan, Richard Gross, and Laurence Fried, “Ultrafast Dynamic Response of Single-Crystal beta-HMX,” J. Appl. Phys., 205902, 123 (2018).
  3. M. P. Kroonblawd and N. Goldman, “Mechanochemical formation of heterogeneous diamond structures during rapid uniaxial compression in graphite,” Phys. Rev. B, 184106, 97 (2018).
  4. N. Goldman, B. Aradi, R. K. Lindsey, and L. E. Fried, “Development of a Many-body Density Functional Tight Binding Model for Plutonium Surface Hydriding,” J. Chem. Theory. Comput., 2652-2660, 14 (2018).
  5. M. P. Kroonblawd, F. Pietrucci, A. M. Saitta, and N. Goldman, “Generating converged accurate free energy surfaces for chemical reactions with a force-matched semi-empirical model,” J. Chem. Theory. Comput., 2207-2218, 14 (2018).
  6. R. Lindsey, L. E. Fried, and N. Goldman, “ChIMES: A Force Matched Potential with Explicit Three-body Interactions for Molten Carbon,” J. Chem. Theory. Comput., 6222-6229, 13 (2017).
  7. N. Goldman and M. A. Morales, “A first-principles study of hydrogen diffusivity and dissociation on d-Pu (100) and (111) surfaces,” J. Phys. Chem. C,17950-17957, 121 (2017).
  8. L. Koziol, L. E. Fried, and N. Goldman, “Using force-matching to determine reactive force fields for water under extreme thermodynamic conditions,” J. Chem. Theory Comput., 135-146, 13 (2017).
  9. N. Goldman, L. E. Fried, and L. Koziol, “Using force-matched potentials to improve the accuracy of density functional tight binding for reactive conditions,” J. Chem. Theory Comput., 4530, 11, (2015).
  10. C. Cannella and N. Goldman, “Carbyne fiber synthesis in evaporating metallic liquid carbon,” J. Phys. Chem. C., 21605, 119 (2015).