Faculty & Research // Department of Chemistry and Biochemistry // University of Notre Dame

Biography

Professor Gezelter received his BS in Chemistry and Philosophy from Duke University in 1989. He then spent a year at the University of Cambridge as a Churchill Scholar. In 1995, he obtained his Ph.D. from the University of California at Berkeley for research on quantum effects in unimolecular reaction dynamics. During his postdoctoral studies at Columbia University (1996-1999), he developed computational methods and theories to understand diffusion in liquids and glassy materials. Professor Gezelter was a recipient of the Camille and Henry Dreyfus New Faculty Award for 1999 and was awarded the National Science Foundation's Faculty Early Career Development (CAREER) Award in 2002.

Research Interests

Our research involves theoretical and computational studies of the dynamics of complex, condensed matter systems. The systems we study typically involve phase transitions and interfaces; they include lipid bilayers, the phase transitions of water, ice-binding anti-freeze proteins, glass-forming metals, and metallic nanoparticles in condensed phase environments.

The major goal of our research 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 which will advance computer simulation as a tool for research in the chemical sciences.

Because the systems we study are often complex many-body systems, it is necessary to utilize the analytical methods of statistical mechanics as well as state-of-the-art methods of computer simulation. A large component of the research in our group is the development of efficient algorithms to perform molecular dynamics simulations and to obtain useful information from them. We are particularly interested in O(N) methods for computing electrostatic interactions and coarse-graining for modeling large chemical and biological systems.

Recent Papers

Xiuquan Sun, Teng Lin, and J. Daniel Gezelter, "Langevin dynamics for rigid bodies of arbitrary shape," J. Chem. Phys. 128, 234107 (2008) Link

Charles F. Vardeman II and J. Daniel Gezelter, "Simulations of Laser-Induced Glass Formation in Ag-Cu Nanoparticles," J. Phys. Chem. C 112(9), pp. 3283-3293 (2008) Link

Xiuquan Sun and J. Daniel Gezelter, "Dipolar Ordering in the Ripple Phases of Molecular-Scale Models of Lipid Membranes," J. Phys. Chem. B 112 pp. 1968-1975 (2008). Link

Xiuquan Sun and J. Daniel Gezelter, "Spontaneous Corrugation of Dipolar Membranes," Phys. Rev. E 75, 031602 (2007). Link

Christopher J. Fennell and J. Daniel Gezelter, "Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics," J. Chem. Phys., 124, 234104 (2006). Link

Christopher J. Fennell and J. Daniel Gezelter, "Computational free energy studies of a new ice polymorph which exhibits greater stability than Ice I_h," J. Chem. Theory Comput. 1, pp. 662-667 (2005). Link