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

Ph.D., Physical Chemistry, University of California at Berkeley, 2003

B.S., Chemistry, Yale University, 1997

1. L. S. R. Cavalcante, N. Goldman, and A. J. Moulé, "Davis Computational Spectroscopy workflow - from structure to spectra," J. Chem. Inf. Model., 61, 4486?4496 (2021).
2. Verena Kristin Gupta, Bálint Aradi, Kyoung Kweon, Nathan Keilbart, Nir Goldman, Thomas Frauenheim, and Jolla Kullgren, "Using DFTB to Model Photocatalytic Anatase-Rutile TiO2 Nanocrystalline Interfaces and their Band Alignment," J. Chem. Theory Comput., 17, 5239-5247 (2021).
3. N. Goldman, K. E. Kweon, B. Sadigh, T. W. Heo, R. K. Lindsey, C. H. Pham, L. E. Fried, B. Aradi, K. Holliday, J. R. Jeffries, and B. C. Wood, "Semi-Automated Creation of Density Functional Tight Binding Models Through Leveraging Chebyshev Polynomial-based Force Fields," J. Chem. Theory Comput., 17, 4435-4448 (2021).
4. R. K. Lindsey, S. Bastea, N. Goldman, and L. E. Fried, "Investigating 3,4-bis(3-nitrofurazan-4-yl)furoxan Detonation with a Rapidly Tuned Density Functional Tight Binding Model," J. Chem. Phys., 154, 164115 (2021).
5. H. Radousky, M. Armstrong, and N. Goldman, "Time Resolved X-ray Diffraction in Shock Compressed Systems," J. Appl. Phys., 129, 040901 (2021).
6. Matthew P. Kroonblawd, N. Goldman, A. Maiti, and James P. Lewicki, "A quantum-based approach to predict primary radiation damage in polymeric networks," J. Chem. Theory Comput., 17, 463?473 (2021).
7. C. H. Pham, R. K. Lindsey, L. E. Fried, and N. Goldman, "Calculation of the Detonation State of HN3 with Quantum Accuracy," J. Chem. Phys., 153, 224102 (2020).
8. R. K. Lindsey, L. E. Fried, N. Goldman, and S. Bastea, "Actively Learning Robust, High-Complexity Reactive Force Field Models," J. Chem. Phys., 153, 134117 (2020).
9. R. G. Mullen and N. Goldman, "Quantum Accurate Spin-Lattice Models for Plutonium Hydriding," J. Phys. Chem. C, 124, 20881?20888 (2020).
10. Brad A. Steele, Nir Goldman, I-Feng W. Kuo, and Matthew P. Kroonblawd, "Mechanochemical Synthesis of Glycine Oligomers in a Virtual Rotational Diamond Anvil Cell," Chem. Sci., 11, 7760–7771 (2020).
11. R. K. Lindsey, N. Goldman, L. E. Fried, and S. Bastea, "Development of a Transferable Reactive Many-Body Force-Field for C/O Containing Systems under Reactive Conditions," J. Chem. Phys., 153, 054103 (2020).
12. V. Dantanarayana, T. Nematiaram, D. Vong, J. Anthony, A. Troisi, K. Nguyen-Cong, N. Goldman, R. Faller, and A. Moulé, "Predictive model of charge carrier mobilities in organic semiconductor small molecules with force-matched potentials," J. Chem. Theory Comput., 16, 3494-3503 (2020).
13. Michael R. Armstrong, Rebecca K. Lindsey, Nir Goldman, Michael H. Nielsen, Elissaios Stavrou, Laurence E. Fried, Joseph M. Zaug, and Sorin Bastea, "Ultrafast shock synthesis of nanocarbon from a liquid precursor," Nature Communications, 11, 353 (2020).
14. M. P. Kroonblawd, L. E. Lindsey, and N. Goldman, "Synthesis of Functionalized Nitrogen-containing Polycyclic Aromatic Hydrocarbons and other Prebiotic Compounds in Impacting Glycine Solutions," Chemical Science, 6091-6098, 10 (2019). (back cover)

• 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"