J. Daniel Gezelter

Professor; Senior Associate Dean for Education & Undergraduate Programs

372 Nieuwland Science Hall
Notre Dame, IN 46556
+1 574-631-7595


Research Areas

  • Physical/Analytical Chemistry

Research Specialties

  • Energy
  • Theory

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Year Title
2023-present Senior Associate Dean for Education & Undergraduate Programs
2020-2023 Associate Dean for Undergraduate Studies
2015-present Professor, University of Notre Dame
2005-2015 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

2023   Provost's Award for Teaching Excellence in the Core Curriculum

2020   Shilts/Leonard Award for Outstanding Teaching in the College of Science

2013, 2020   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

Research Interests

Research in the Gezelter group involves theoretical and computational studies of the dynamics of complex, condensed-matter systems. Some areas of particular interest include: enantiomeric separation using fluid flow, dynamics at ice-water interfaces, and the mechanism of thermal transport. The group simulates ligand-capped metallic nanoparticles in liquid environments, ice-water interfaces, and metal surfaces that are partially oxidized.

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 we study complex systems, we rely on analytical tools from statistical mechanics as well as state-of-the-art computer simulations. 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 new methods for computing electrostatic interactions and for performing non-equilibrium simulations.

Selected Publications

  • Shavalier, S. and Gezelter, J. D. "Thermal Transport in Citrate-Capped Gold Nanostructures using a Polarizable Force Field" 2022, Journal of Physical Chemistry C 126 (30), pp 12742-12754. DOI: 10.1021/acs.jpcc.2c01333 , ChemRxiv: 10.26434/chemrxiv-2022-7xp7g
  • Duraes, A. and Gezelter, J. D. "Separation of Enantiomers through Local Vorticity: A Screw Model Mechanism" 2021 Journal of Physical Chemistry B, 125 (42), pp.11709-11716. DOI: 10.1021/acs.jpcb.1c07127.
  • Bhattarai, H.; Newman, K. E. and Gezelter, J. D. "The Role of Polarizability in the Interfacial Thermal Conductance at the Gold-Water Interface" 2020 Journal of Chemical Physics, 153 (20), 204703. DOI: 10.1063/5.0027847.
  • Neidhart, S. M. and Gezelter, J. D. "Thermal Conductivity of Gold-Phenylethanethiol (Au144PET60) Nanoarrays: A Molecular Dynamics Study" 2020 Journal of Physical Chemistry C, 124 (5), pp.3389-3395. DOI: 10.1021/acs.jpcc.9b10895.
  • Bhattarai, H.; Newman, K. E. and Gezelter, J. D. "Polarizable Potentials for Metals: The Density Readjusting Embedded Atom Method (DR-EAM)" 2019 Physical Review B, 99 (9), 094106. DOI: 10.1103/PhysRevB.99.094106.
  • Louden, P. B. and Gezelter, J. D. "Why is Ice Slippery? Simulations of Shear Viscosity of the Quasi-Liquid Layer on Ice" 2018 Journal of Physical Chemistry Letters, 9 (13), pp.3686-3691. DOI: 10.1021/acs.jpclett.8b01339.


The software we develop to carry out our research is available for free under a permissive Open Source license. We do this because some of the code may be useful to other researchers, and it is important allow skeptical inquiry into the methods we used to obtain results. The only way to do this is to provide the code and data.

Many links to scientific software (and discussions on a wide range of other topics) can be found at The OpenScience Project, which is also run by Dr. Gezelter.

Openmd Logo

OpenMD, an open source molecular dynamics engine, is our group's primary molecular dynamics code and is available with a permissive open source license.

OpenMD web pages: http://openmd.org

Git access: OpenMD


Jmol Smalllogo

Jmol is a Java-based viewer for computational chemistry that was originally developed in Gezelter's lab. Jmol development is now in the hands of the Jmol development team, and is available under the GNU public license.

Jmol web pages: http://jmol.sf.net