ACS Award In Theoretical Chemistry: Roberto Car

Sponsor: American Chemical Society

Citation: For cofounding the field of ab initio molecular dynamics, and for numerous contributions to first-principles simulations of disordered materials and liquids.

Current position: Ralph W. ’31 Dornte Professor in Chemistry, Princeton ­University

Education: B.Sc., Ph.D., physics, Technical University of Milan

Car on his biggest research challenges: “Modeling water from quantum mechanics has been very challenging. It has been so because quantum fluctuations affect electronic and nuclear motions defying simple mean field approximations. Only recently we started to overcome these difficulties with new developments in density functional theory, quantum chemistry, and path integral simulation techniques. Progress in this area is not only important to better describe neat water but also to better understand solvation processes and solution chemistry.”

What his colleagues say:“Car is the rare scientist who can truly be said to have started an entirely new major field through his work. By capturing the interplay of atomic motions and chemical bond evolution, the ab initio molecular dynamics (AIMD) approach achieved a major goal of chemistry and materials science, relating reactive chemistry to microscopic trajectories. AIMD changed molecular dynamics simulations from a tool based on empirical parametrization, and which could not be used to study the evolution of chemical bonds, to one that carried the full predictive power of first principles density functional theory for chemistry.”—Garnet Kin-Lic Chan, Princeton University