Dr. David Furman
CV
Dr. David Furman is an expert in the development and application of large-scale, multiparadigm, multiscale simulation methods. His specialization includes reactive force-field development, large-scale reactive molecular dynamics, mesoscale and hydrodynamic modeling of reactive materials, and the integration of machine learning to tackle real-world challenges. His current research focuses on chemical reactivity and materials under extreme conditions, mechanochemistry, and high strain-rate phenomena.
Education:
2013 – 2017: PhD (Direct Track), Theoretical Chemistry, Hebrew University of Jerusalem (with Prof. Ronnie Kosloff & Prof. Yehuda Zeiri)
2007 – 2009: BSc (with honors), Chemistry, Ben-Gurion University
Positions:
2023 – Present: Tech. Fellow, Rafael Advanced Defense Systems
2022 – 2023: Research Scientist, Rafael Advanced Defense Systems
2020 – 2023: JRF, Darwin College, University of Cambridge
2018 – 2021: Herchel Smith Research Fellow, University of Cambridge
2015 – 2018: Group Leader, Shimon Peres Negev Nuclear Research Center
2011 – 2015: Research Scientist, Shimon Peres Negev Nuclear Research Center
Research
Research areas: Theoretical and computational chemistry, physical chemistry, Energy, Materials Science and nanotechnology, Data science
The study of chemistry under extreme conditions represents a frontier where fundamental science converges with real-world applications. Our research seeks to advance the understanding of chemical reactivity in dynamic, high-energy environments, connecting molecular-level phenomena with macroscopic material behavior. By developing advanced multiscale simulation methods that integrate molecular-level chemistry, mesoscopic physics, and continuum models, we aim to uncover insights into processes that are otherwise inaccessible to direct experimental or theoretical approaches. We take pride in our deep collaboration with leading industrial and experimental groups, utilizing cutting-edge facilities to validate and refine our predictions and help rationalize experiments.
Publications
Selected Articles:
Furman, D., Hot Spot Ignition in Energetic Materials Across Micro and Millimeter Scales. (In prep.)
Furman, D., Naumkin, F., and Wales, D. J. Energy Landscapes of Carbon Clusters from Tight Binding Quantum Potentials. J. Phys. Chem. A 2022, 126, 15, 2342–2352
Furman, D., Moerman, E. and Wales, D. J. Development of ReaxFF Reactive Force Field for Aqueous Iron-sulfur Clusters with Applications to Stability and Reactivity in Water. J. Chem. Inf. Model. 2021, 61, 3, 1204–1214
Moerman, E., Furman, D. and Wales, D. J., Systematic Evaluation of ReaxFF Reactive Force Fields for Biochemical Applications. J. Chem. Theory Comput. 2021, 17, 1, 497–514
Furman, D. and Wales, D. J. A Well-Behaved Theoretical Framework for ReaxFF Reactive Force Fields. J. Chem. Phys. 14 July 2020; 153 (2): 021102 (Editor’s Choice 2020)
Furman, D. and Wales, D. J. Transforming the Accuracy and Numerical Stability of ReaxFF Reactive Force Fields. J. Phys. Chem. Lett. 2019, 10, 22, 7215–7223
Elbaz, Y., Furman, D. and Caspary-Toroker, M. Modeling Diffusion in Functional Materials: From Density Functional Theory to Artificial Intelligence. Adv. Funct. Mater. 2020, 30, 1900778.
Elbaz, Y., Furman, D. and Caspary-Toroker, M. Hydrogen Transfer through Different Crystal Phases of Nickel Oxy/hydroxide. Phys. Chem. Chem. Phys. 2018, 20, 25169-25178
Furman, D., Carmeli, B., Zeiri, Y. and Kosloff, R. Enhanced Particle Swarm Optimization Algorithm: Efficient Training of ReaxFF Reactive Force Fields. J. Chem. Theory Comput. 2018, 14, 6, 3100–3112
Kalson, N. H., Furman, D. and Zeiri, Y. Cavitation-Induced Synthesis of Biogenic Molecules on Primordial Earth. ACS Cent. Sci., 2017, 3, 1041-1049.
Oxley, J. C., Furman, D., Brown, A. C., Dubnikova, F., Smith, J. L., Kosloff, R. and Zeiri, Y. Thermal Decomposition of Erythritol Tetranitrate: A Joint Experimental and Computational Study. J. Phys. Chem. C 2017, 121, 30, 16145–16157
Fidelsky, V., Furman, D., Khodorkovsky, Y., Elbaz, Y., Zeiri, Y. and Caspary-Toroker, M. Electronic Structure of β-NiOOH with Hydrogen Vacancies and Implications for Energy Conversion Applications. MRS Communications. 2017; 7(2):206-213
Furman, D., Kosloff, R. and Zeiri, Y. Effects of Nanoscale Heterogeneities on the Reactivity of Shocked Erythritol Tetranitrate. J. Phys. Chem. C 2016, 120, 50, 28886–28893
Last Updated Date : 08/05/2025
