个人简介

2005-present Associate Professor, University of Notre Dame 1999-2005 Assistant Professor, University of Notre Dame 1996-1999 Postdoctoral Research Scientist, Department of Chemistry, Columbia University 1995 Ph.D. in Chemistry University of California, Berkeley 1990 CPS in Chemistry, University of Cambridge, Cambridge, UK 1989 B.S. in Chemistry & Philosophy, Duke University Selected Awards 2013 Rev. Edmund P. Joyce Award for Excellence in Undergraduate Teaching 2002 National Science Foundation CAREER Award 1999 Camille and Henry Dreyfus New Faculty Award 1990-1993 National Science Foundation Graduate Research Fellowship 1989-1990 Churchill Scholar

研究领域

Physical/Analytical Chemistry

Research in the Gezelter group involves theoretical and computational studies of the dynamics of complex, condensed-matter systems. The mechanism of heat and mass transport at complex interfaces is of particular interest. The group simulates metallic nanoparticles in liquid environments, lipid bilayers, the phase transitions of water, and glass-forming metals. 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. Because the systems studied 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 the 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 as well as non-equilibrium simulation methods.

近期论文

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Kelsey M. Stocker and J. Daniel Gezelter, "Interfacial Thermal Conductance of Alkanethiolate-Protected Gold Nanospheres," submitted to J. Phys. Chem. C , (2014). James. M. Marr and J. Daniel Gezelter, "Nitrile vibrations as reporters of field-induced phase transitions in 4-cyano-4'-pentylbiphenyl (5CB)," accepted in J. Phys. Chem. B (2014). DOI: 10.1021/jp503235s Kelsey M. Stocker, and J. Daniel Gezelter, "A method for creating thermal and angular momentum fluxes in non-periodic simulations," J. Chem. Theory Comput. 10 (5), pp. 1878-1886 (2014). DOI: 10.1021/ct500221u Patrick B. Louden and J. Daniel Gezelter, "Simulations of solid-liquid friction at ice-Ih/water interfaces," J. Chem. Phys., 139, 194710, (2013). 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 (28), pp. 14579-14587, (2013). 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). Shenyu Kuang and J. Daniel Gezelter, "Velocity Shearing and Scaling RNEMD: a minimally perturbing method for simulating temperature and momentum gradients," Mol. Phys., 110, pp. 691-701 (2012). Shenyu Kuang and J. Daniel Gezelter, "Simulating Interfacial Thermal Conductance at Metal-Solvent Interfaces: The Role of Chemical Capping Agents," J. Phys. Chem. C, 115(45), pp. 22475-22483, (2011). Charles F. Vardeman II, Kelsey M. Stocker, and J. Daniel Gezelter, "The Langevin Hull: Constant pressure and temperature dynamics for non-periodic systems," J. Chem. Theory Comput., 7(4), pp. 834-842 (2011). Shenyu Kuang and J. Daniel Gezelter, "A gentler approach to RNEMD: Non-isotropic Velocity Scaling for computing thermal conductivity and shear viscosity," J. Chem. Phys. 133, 164101 (2010). Xiuquan Sun, Teng Lin, and J. Daniel Gezelter, "Langevin dynamics for rigid bodies of arbitrary shape," J. Chem. Phys. 128(23), 234107 (2008). 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). 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). Xiuquan Sun and J. Daniel Gezelter, "Spontaneous Corrugation of Dipolar Membranes," Phys. Rev. E 75, 031602 (2007). Christopher J. Fennell 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). Christopher J. Fennell and J. Daniel Gezelter, "Computational free energy studies of a new ice polymorph which exhibits greater stability than Ice Ih," J. Chem. Theory Comput. 1, pp. 662-667 (2005). Matthew A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented Parallel Simulation Engine for Molecular Dynamics," J. Comput. Chem. 26, pp. 252-271 (2005). Charles F. Vardeman II, Patrick F. Conforti, Megan M. Sprague, and J. Daniel Gezelter, "Breathing Mode Dynamics and Elastic Properties of Gold Nanoparticles," J. Phys. Chem. B 109(35) pp. 16695-16699 (2005). Christopher J. Fennell and J. Daniel Gezelter, "On the structural and transport properties of the soft sticky dipole (SSD) and related single point water models," J. Chem. Phys. 120, pp. 9175-9184 (2004).