J. Gezelter

发表

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

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

OPENMD-2.2: Molecular Dynamics in the Open

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

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

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

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

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

Use of neural networks to design shaped radiofrequency pulses

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

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.

On the structural and transport properties of the soft sticky dipole and related single-point water models.

Christopher J Fennell, J Daniel Gezelter, C. J. Fennell, 2004, The Journal of chemical physics.

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

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

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

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

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.

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 .

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.

Langevin dynamics for rigid bodies of arbitrary shape.

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

Dynamics of the photodissociation of triplet ketene

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

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 .

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

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

DIRECT OBSERVATION OF STRETCHED-EXPONENTIAL RELAXATION IN LOW-TEMPERATURE LENNARD-JONES SYSTEMS USING THE CAGE CORRELATION FUNCTION

Bruce J. Berne, Eran Rabani, J. Daniel Gezelter, 1999 .

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.

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

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

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.

A Reverse Nonequilibrium Molecular Dynamics Algorithm for Coupled Mass and Heat Transport in Mixtures.

J. Gezelter, Cody R Drisko, 2024, Journal of chemical theory and computation.

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.

Size-dependent spontaneous alloying of Au-Ag nanoparticles.

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

Open Source and Open Data Should Be Standard Practices.

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

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

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

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.