معرفی
J. Daniel Gezelter is a Professor and Chair of the Department of Chemistry & Biochemistry at the University of Notre Dame within the College of Science. His research focuses on theoretical and computational studies of complex condensed-matter systems, particularly using molecular dynamics simulations to understand emergent behavior at interfaces.
- Ph.D. in Chemistry, University of California, Berkeley (1995)
- CPS in Chemistry, University of Cambridge, UK (1990)
- B.S. in Chemistry & Philosophy, Duke University (1989)
Gezelter's research interests lie at the intersection of physical chemistry, statistical mechanics, and computational science. His group develops novel algorithms for molecular dynamics simulations to study energy and mass transport across interfaces. Key areas include thermal transport in nanoparticles, enantiomeric separation via shear flow, electrostatic interactions in condensed phases, and dynamics at ice-water interfaces. The lab combines analytical theory with state-of-the-art simulations, often developing open-source software like OpenMD to advance the field.
The most recent publications demonstrate a strong trend toward understanding interfacial transport phenomena—particularly thermal and momentum conductance—using reverse non-equilibrium molecular dynamics (RNEMD) methods. The work spans applications from gold nanoparticle heat dissipation to chiral molecule separation and ice surface physics, reflecting a unifying theme of emergent dynamics in complex systems. Methodological innovations in electrostatics (e.g., damped shifted force) and implicit solvent modeling (e.g., Langevin Hull) underpin these investigations.
His scientific awards include:
- Provost's Award for Teaching Excellence in the Core Curriculum (2023)
- Shilts/Leonard Award for Outstanding Teaching (2020)
- Rev. Edmund P. Joyce Award (2013, 2020)
- National Science Foundation CAREER Award (2002)
- Camille and Henry Dreyfus New Faculty Award (1999)
- National Science Foundation Graduate Research Fellowship (1990–1993)
- Churchill Scholar (1989–1990)
Gezelter advises graduate students and leads an active research group supported by the National Science Foundation, the Camille & Henry Dreyfus Foundation, the Alfred P. Sloan Foundation, and the University of Notre Dame. His lab emphasizes open science, making software and data freely available. He has held leadership roles including Associate Dean for Undergraduate Studies (2020–2023) and Senior Associate Dean for Education & Undergraduate Programs (2023–2025), underscoring his commitment to academic administration and education.
The Gezelter Laboratory develops and maintains OpenMD, an open-source molecular dynamics engine, and contributed to the early development of Jmol, a widely used computational chemistry viewer. The lab collaborates with both experimental and theoretical groups and promotes inclusivity and diversity in science.
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