Roberto Car

Department of Chemistry
Princeton Institute for the Science and Technology of Materials
Department of Physics and Program in Applied and Computational Mathematics
Princeton Institute for Computational Science and Engineering
Princeton University

Telephone: 609-258-2534



Research Interest

Roberto Car, Princeton University, professor in the Department of Chemistry and associated faculty in the Princeton Institute for the Science and Technology of Materials (PRISM), is an expert in atomistic and electronic structure simulations, and has extensive experience in computational physics including large-scale molecular dynamics and quantum chemistry codes. The ab-initio molecular dynamics method invented by Car and Parrinello in 1985 has been applied with remarkable success to a variety of problems in condensed matter and chemical physics, materials science, the geosciences, chemistry and biochemistry, and is now a standard tool for molecular simulation. He has extensive experience in modeling of growth of nanotubes.


  • Politecnico di Milano (Milan Technical University), Italy, Doctor Degree, Physics, 1971

Honors and Awards

  • 2012     Enrico Fermi Prize of the Italian Physical Society
  • 2011     Doctor Degree Honoris Causa, Swiss Federal Institute of Technology of Lausanne
  • 2010     Berni J. Alder CECAM Prize in Computational Physics
  • 2009     Sidney Fernbach Award of the IEEE Computer Society
  • 2009     Dirac Medal and Prize of the International Centre for Theoretical Physics (ICTP)
  • 2009     Fellow of the Royal Society of Chemistry (U.K.)
  • 2008     Humboldt Research Award for Senior U.S. Scientists
  • 2005     Doctor Degree Honoris Causa, University of Trieste, Italy
  • 1999     Fellow of the American Physical Society
  • 1995     A. Rahman Prize of the American Physical Society
  • 1990     Hewlett-Packard Prize of the European Physical Society

Ten Recent Publications

Li-Min Liu, R. Car, A. Selloni, D. M. Dabbs, I. A. Aksay, R. A. Yetter: Enhanced Thermal Decomposition of Nitromethane on Functionalized Graphene Sheets: Ab Initio Molecular Dynamics Simulations, J. Am. Chem. Soc. 134, 19011 (2012)

A. Tkatchenko, R. A. DiStasio, R. Car, and M. Scheffler: Accurate and Efficient Method for Many-Body van der Waals Interactions, Phys. Rev. Lett. 108, 236402 (2012)

K.N. Kudin, B. Ozbas, H.C. Schniepp, R.K. Prud'homme, I.A. Aksay, R. Car, Raman Spectra of Graphite Oxide and Functionalized Graphene Sheets, Nanoletters 8, 36 (2008)

J.L. Li, K. Kudin, M.J. McAllister, R.K. Prud'homme, I.A. Aksay, R. Car, Oxygen driven unzipping of graphitic materials, Phys. Rev. Lett. 96(17), 176101 (2006)

Schniepp, H.C., J.L. Li, M.J. McAllister, H. Sai, M. Herrera-Alonso, D.H. Adamson, R.K. Prud’homme, R.Car, D.A. Saville, I.A. Aksay, Functionalized graphene sheets derived from splitting graphite oxide, J. Phys. Chem. B 110(17), 8535-8539 (2006)

Wang, X.F., S. Scandolo, and R. Car, Carbon phase diagram from ab initio molecular dynamics, Phys. Rev. Lett. 95(18), 185701(2005)

Giannozzi P, Car R, Scoles G, Oxygen adsorption on graphite and nanotubes, J Chem Phys 118: 1003 (2003)

X. Blase, J.C. Charlier, A. De Vita, R. Car, P. Redlich, M. Terrones, H.K. Hsu, H Terrones, D.L. Carroll, P.M. Ajayan: Boron-Mediated Growth of Long Helicity-Selected Carbon Nanotubes, Phys. Rev. Lett. 83, 5078 (1999)

J.-C.Charlier, A.De Vita, X.Blase, R.Car: Microscopic Growth Mechanisms for Carbon Nanotubes, Science 275, 646 (1997)

A. De Vita, G. Galli, A. Canning, and R. Car: A microscopic model for surface-induced diamond-to-graphite transitions, Nature 379, 523 (1996)