Center for Sustainable Energy at Notre Dame


Daniel Gezelter

Office:  258 Stepan Chemistry Hall

Phone:  574-631-7595


Department Website

Group Website

Current Position
Associate Professor, Department of Chemistry and Biochemistry

Ph.D., Chemistry, University of California, Berkeley
CPS, Chemistry, University of Cambridge, Cambridge, UK
B.S., Chemistry, Duke University
B.S., Philosophy, Duke University

Research Interests
Research in the Gezelter group involves theoretical and computational studies of the dynamics of complex, condensed-matter systems. The mechanisms of heat and mass transport at complex interfaces is of particular interest. The structural changes of catalytic metal surfaces under exposure to reaction conditions is one specific energy-related application of our research. The major goal is to arrive at simple models that can explain the unexpected and emergent behavior of these systems. A second, but equally important goal is to develop and test novel theoretical methods that will advance computer simulation as a tool for research in the chemical sciences.

Key Words
Molecular Dynamics, Simulations, Complex interfaces, Statistical Mechanics, Computational Chemistry

Relevant Energy Publications

  1. Joseph R. Michalka , Patrick W. McIntyre , and J. Daniel Gezelter , "Molecular Dynamics Simulations of the Surface Reconstructions of Pt(557) and Au(557) under Exposure to CO," J. Phys. Chem. C 117, pp 14579–14587 (2013).
  2. Kelsey M. Stocker and J. Daniel Gezelter, "Simulations of Heat Conduction at Thiolate-Capped Gold Surfaces: The Role of Chain Length and Solvent Penetration," J. Phys. Chem. C 117(15) pp. 7605-7612, (2013).