J. D. Gezelter

发表

Real space electrostatics for multipoles. III. Dielectric properties.

Madan Lamichhane, T. Parsons, K. E. Newman, 2016, The Journal of chemical physics.

Real space electrostatics for multipoles. I. Development of methods.

Madan Lamichhane, K. E. Newman, J. D. Gezelter, 2014, The Journal of chemical physics.

Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics.

J. D. Gezelter, C. Fennell, Christopher J Fennell, 2006, The Journal of chemical physics.

Calculating the hopping rate for diffusion in molecular liquids: CS2

B. Berne, E. Rabani, J. D. Gezelter, 1999 .

Calculating the hopping rate for self-diffusion on rough potential energy surfaces: Cage correlations

B. Berne, E. Rabani, J. D. Gezelter, 1997 .

The Langevin Hull: Constant pressure and temperature dynamics for non-periodic systems.

J. D. Gezelter, Charles Vardeman, Kelsey M. Stocker, 2011, Journal of chemical theory and computation.

Use of neural networks to design shaped radiofrequency pulses

Ray Freeman, J. Daniel Gezelter, R. Freeman, 1990 .

Thermal Conductivity of Gold–Phenylethanethiol (Au144PET60) Nanoarrays: A Molecular Dynamics Study

J. D. Gezelter, Suzanne M. Neidhart, 2020 .

Interfacial Thermal Conductance of Thiolate-Protected Gold Nanospheres

J. D. Gezelter, Kelsey M. Stocker, Suzanne M. Neidhart, 2016, 1601.03315.

A Method for Creating Thermal and Angular Momentum Fluxes in Nonperiodic Simulations.

J. D. Gezelter, Kelsey M. Stocker, 2014, Journal of chemical theory and computation.

Simulations of Heat Conduction at Thiolate-Capped Gold Surfaces: The Role of Chain Length and Solvent Penetration

J. D. Gezelter, Kelsey M. Stocker, J. Gezelter, 2013 .

Velocity shearing and scaling RNEMD: a minimally perturbing method for simulating temperature and momentum gradients

J. D. Gezelter, S. Kuang, 2012 .

Simulating Interfacial Thermal Conductance at Metal-Solvent Interfaces: The Role of Chemical Capping Agents

J. D. Gezelter, S. Kuang, J. Gezelter, 2011 .

Evidence for stepwise dissociation dynamics in acetone at 248 and 193 nm

J. D. Gezelter, Y. Lee, D. Blank, 1995 .

Island Formation on Pt/Pd(557) Surface Alloys in the Presence of Adsorbed CO: A Molecular Dynamics Study

J. D. Gezelter, J. Michalka, 2015 .

CO-Induced Restructuring on Stepped Pt Surfaces: A Molecular Dynamics Study

J. D. Gezelter, J. Michalka, Andrew P. Latham, 2016, 1608.05833.

Separation of Enantiomers through Local Vorticity: A Screw Model Mechanism

J. D. Gezelter, Anderson Duraes, 2021 .

The role of polarizability in the interfacial thermal conductance at the gold-water interface.

K. E. Newman, J. D. Gezelter, Hemanta Bhattarai, 2020, The Journal of chemical physics.

Polarizable potentials for metals: The density readjusting embedded atom method (DR-EAM)

K. E. Newman, J. D. Gezelter, Hemanta Bhattarai, 2019, Physical Review B.

Molecular Dynamics Simulations of the Surface Reconstructions of Pt(557) and Au(557) under Exposure to CO

J. D. Gezelter, P. McIntyre, J. Michalka, 2013 .

OPENMD-2.2: Molecular Dynamics in the Open

Madan Lamichhane, J. D. Gezelter, C. Fennell, 2009 .

Simulations of Laser-Induced Glass Formation in Ag−Cu Nanoparticles

J. D. Gezelter, Charles Vardeman, J. Gezelter, 2008 .

Separation of Enantiomers through Local Vorticity: A Screw Model Mechanism.

J. D. Gezelter, Anderson Duraes, J. Gezelter, 2021, The journal of physical chemistry. B.

Friction at Ice-Ih/Water Interfaces Is Governed by Solid/Liquid Hydrogen-Bonding

J. D. Gezelter, P. Louden, Patrick B. Louden, 2017 .

Simulations of solid-liquid friction at ice-I(h)/water interfaces.

J. D. Gezelter, P. Louden, Patrick B. Louden, 2013, The Journal of chemical physics.

Thermal Transport in Citrate-Capped Gold Interfaces Using a Polarizable Force Field

J. D. Gezelter, Sydney A. Shavalier, 2022, The Journal of Physical Chemistry C.

Quantum effects in unimolecular reaction dynamics

J. D. Gezelter, 1995 .

Reverse Non-Equilibrium Molecular Dynamics Demonstrate That Surface Passivation Controls Thermal Transport at Semiconductor-Solvent Interfaces.

Daniel C. Hannah, G. Schatz, J. D. Gezelter, 2015, ACS nano.

Dipolar ordering in the ripple phases of molecular-scale models of lipid membranes.

J. D. Gezelter, X. Sun, 2008, The journal of physical chemistry. B.

Resonant features in the energy dependence of the rate of ketene isomerization

W. Miller, J. D. Gezelter, 1995 .

Dynamics of the photodissociation of triplet ketene

W. Miller, J. D. Gezelter, J. Gezelter, 1996 .

Langevin dynamics for rigid bodies of arbitrary shape.

Xiuquan Sun, J. D. Gezelter, J Daniel Gezelter, 2008, The Journal of chemical physics.

Size-dependent spontaneous alloying of Au-Ag nanoparticles.

Charles F Vardeman, Tomohiro Shibata, Dan Meisel, 2002, Journal of the American Chemical Society.

A gentler approach to RNEMD: nonisotropic velocity scaling for computing thermal conductivity and shear viscosity.

J. D. Gezelter, J Daniel Gezelter, Shenyu Kuang, 2010, The Journal of chemical physics.

Breathing mode dynamics and elastic properties of gold nanoparticles.

J. D. Gezelter, Charles Vardeman, P. Conforti, 2005, The journal of physical chemistry. B.

OOPSE: An object‐oriented parallel simulation engine for molecular dynamics

Charles Vardeman, Christopher J. Fennell, Teng Lin, 2005, J. Comput. Chem..

Can imaginary instantaneous normal mode frequencies predict barriers to self-diffusion?

B. Berne, E. Rabani, J. D. Gezelter, 1997 .

Computational Free Energy Studies of a New Ice Polymorph Which Exhibits Greater Stability than Ice Ih.

J. D. Gezelter, C. J. Fennell, Christopher J. Fennell, 2005, Journal of chemical theory and computation.

The different facets of ice have different hydrophilicities: Friction at water / ice-I$_\mathrm{h}$ interfaces

J. D. Gezelter, P. Louden, 2015, 1501.01056.

Nitrile vibrations as reporters of field-induced phase transitions in 4-cyano-4'-pentylbiphenyl (5CB).

J. D. Gezelter, J. Marr, 2014, The journal of physical chemistry. B.

Why is Ice Slippery? Simulations of Shear Viscosity of the Quasi-Liquid Layer on Ice.

J. D. Gezelter, P. Louden, Patrick B. Louden, 2018, The journal of physical chemistry letters.

Open Source and Open Data Should Be Standard Practices.

J. D. Gezelter, 2015, The journal of physical chemistry letters.