Modern theoretical and computational techniques have advanced to a point where realistic predictions about complex chemical systems can be made. In particular, a first-principles approach, in which one begins with a fundamental description of the system in terms of chemical nuclei and electrons and assumes on the validity of the laws of physics, can be employed as as "window" on the microscopic chemical dynamics of a system, yielding important insights about reaction mechanisms. In this talk, I will describe the use of such a "virtual laboratory" approach in one of our recent applications, namely, the attachment of organic molecules to semiconductor surfaces [1, 2, 3, 4, 5], a process that is opening new inroads into molecular electronics and the design of nanoscale devices. As an understanding of the attachment mechanism is critical for controlling the chemistry, the details of this mechanism extracted from FPMD trajectories, and its implications for predicting product distributions on the surface, will be discussed. Finally, the problem of designing molecules that lead to more favorable thermodynamic pathways in the attachment chemistry will be described and methods for tackling it suggested.
 P. Minary and M. E. Tuckerman, J. Am. Chem. Soc. (communication) 121, 11949 (2004).
 P. Minary and M. E. Tuckerman, J. Am. Chem. Soc. (communication) 127, 1110 (2005).
 R. Iftimie, P. Minary and M. E. Tuckerman, Proc. Natl. Acad. Sci. 102, 6654 (2005).
 R. L. Hayes and M. E. Tuckerman, J. Am. Chem. Soc. 129, 12172 (2007).
 R. L. Hayes and M. E. Tuckerman, J. Phys. Chem. C 112, 5880 (2008).
Mark Tuckerman obtained his B.S. in physics from University of California at Berkeley in 1986 and his Ph.D. in physics from Columbia University in 1993, working in the group of Bruce J. Berne. From 19931994, he held an IBM postdoctoral fellowship at the IBM Forschungslaboratorium in R"uschlikon, Switzerland in the group of Michele Parrinello, and from 1995-1996, he held an NSF postdoctoral fellowship in Advanced Scientific Computing at the University of Pennsylvania in Philadelphia in the group of Michael L. Klein. He is currently an Associate Professor of Chemistry and Mathematics at New York University.
Research interests include reactions in solution, organic reactions on semi-conductor surfaces, dynamics of molecular crystals, development of the methodology of molecular dynamics, including novel techniques for enhancing conformational sampling and prediction of free energies in biological systems, and the development of new approaches to electronic structure and ab initio molecular dynamics calculations.
Awards and honors: Friedrich Wilhelm Bessel Research Award from the Alexander von Humboldt Foundation (2006), Camille Dreyfus Teacher-Scholar Award from the Camille and Henry Dreyfus Foundation (2002), NSF CAREER Award (1999), NYU Golden Dozen Teaching Award (2000)
Mark E. Tuckerman
Director of Graduate Studies
Associate Professor of Chemistry and Mathematics
Department of Chemistry and Courant Institute of Mathematical Sciences
New York University
100 Washington Square East
New York, NY 10003