J. Daniel Gezelter

University of Notre Dame — United States

Earth and Planetary Sciences · Physical Sciences

23h-index2.6kcitations67works1.62yr avg
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Research Topics

nanoparticles nucleation surface interactions(19), Material Dynamics and Properties(15), Spectroscopy and Quantum Chemical Studies(14), Thermal properties of materials(11), Advanced Thermodynamics and Statistical Mechanics(10)

Publications67 total

Molecular dynamics of ice-active solutions at ice–water interfaces
The Journal of Chemical Physics·2025Open Access
Thermal Transport through CTAB- and MTAB-Functionalized Gold Interfaces Using Molecular Dynamics Simulations
Journal of Chemical Information and Modeling·2025· 3 cited
OpenMD: A parallel molecular dynamics engine forcomplex systems and interfaces
The Journal of Open Source Software·2024· 3 citedOpen Access
Correction to “Thermal Transport in Citrate-Capped Gold Interfaces Using a Polarizable Force Field”
The Journal of Physical Chemistry C·2024Open Access
A Reverse Nonequilibrium Molecular Dynamics Algorithm for Coupled Mass and Heat Transport in Mixtures
Journal of Chemical Theory and Computation·2024· 2 citedOpen Access
Heat Transfer in Gold Interfaces Capped with Thiolated Polyethylene Glycol: A Molecular Dynamics Study
The Journal of Physical Chemistry B·2023· 11 citedOpen Access
A theory of pitch for the hydrodynamic properties of molecules, helices, and achiral swimmers at low Reynolds number
The Journal of Chemical Physics·2023· 4 citedOpen Access
Thermal Transport in Citrate-Capped Gold Interfaces Using a Polarizable Force Field
The Journal of Physical Chemistry C·2022· 7 cited
Thermal Transport in Citrate-Capped Gold Interfaces using a Polarizable Force Field
2022Open Access
Residue-specific structure and dynamics of water around the insect antifreeze protein, DAFP-1: a molecular dynamics study
Biophysical Journal·2022
Separation of Enantiomers through Local Vorticity: A Screw Model Mechanism
The Journal of Physical Chemistry B·2021· 7 cited
Separation of Enantiomers through Local Vorticity: A Screw Model Mechanism
2021· 3 citedOpen Access
Separation of Enantiomers through Local Vorticity: A Screw Model Mechanism
2021Open Access
The role of polarizability in the interfacial thermal conductance at the gold–water interface
The Journal of Chemical Physics·2020· 15 cited
Thermal Conductivity of Gold–Phenylethanethiol (Au<sub>144</sub>PET<sub>60</sub>) Nanoarrays: A Molecular Dynamics Study
The Journal of Physical Chemistry C·2020· 4 cited
Thermal Conductivity of Gold–Phenylethanethiol (Au₁₄₄PET₆₀) Nanoarrays: A Molecular Dynamics Study
The Journal of Physical Chemistry·2020· 1 cited
Polarizable Potentials For Metals: The Density Readjusting Embedded Atom Method (DR-EAM)
arXiv (Cornell University)·2019Open Access
Polarizable potentials for metals: The density readjusting embedded atom method (DR-EAM)
Physical review. B./Physical review. B·2019· 21 citedOpen Access
Why is Ice Slippery? Simulations of Shear Viscosity of the Quasi-Liquid Layer on Ice
The Journal of Physical Chemistry Letters·2018· 27 cited
Thermal Transport is Influenced by Nanoparticle Morphology: A Molecular Dynamics Study
The Journal of Physical Chemistry C·2017· 32 cited
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Frequent Co-authors

Charles Vardeman(6), Eran Rabani(6), B. J. Berne(6), Kathie E. Newman(5), Christopher J. Fennell(4), Kelsey M. Stocker(4), Shenyu Kuang(3), William H. Miller(3), Suzanne M. Neidhart(3), Patrick B. Louden(3), Madan Lamichhane(3), Joseph R. Michalka(3), Sydney A. Shavalier(3), Anderson D. S. Duraes(3), Xiuquan Sun(2), Lin Teng(2), Matthew A. Meineke(2), Hemanta Bhattarai(2), Tomohiro Shibata(1), Bruce A. Bunker(1)