List of works - Dan Gezelter

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

scientific article published on 01 May 2014

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

scientific article published on 01 October 2010

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

article

Calculating the hopping rate for diffusion in molecular liquids: CS2

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

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

Comparing Models for Diffusion in Supercooled Liquids: The Eutectic Composition of the Ag−Cu Alloy†

article

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

scientific article

Dipolar Ordering in the Ripple Phases of Molecular-Scale Models of Lipid Membranes

scientific article published on 29 January 2008

Direct Observation of Stretched-Exponential Relaxation in Low-Temperature Lennard-Jones Systems Using the Cage Correlation Function

scientific article published in Physical Review Letters

Dynamics of the photodissociation of triplet ketene

article

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

article

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

Interfacial thermal conductance of thiolate-protected gold nanospheres ⬇️

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

scientific article published on 01 June 2006

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

Langevin dynamics for rigid bodies of arbitrary shape.

scientific article published in June 2008

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

article

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

scientific article published on 21 May 2014

OOPSE: an object-oriented parallel simulation engine for molecular dynamics.

scientific article published in February 2005

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

scientific article published on 01 May 2004

Open Source and Open Data Should Be Standard Practices

scientific article

Rabani, Gezelter, and Berne Reply:

scientific article published in Physical Review Letters

Random Sequential Adsorption Model for the Differential Coverage of Gold (111) Surfaces by Two Related Silicon Phthalocyanines†

article

Real space electrostatics for multipoles. I. Development of methods

article

Real space electrostatics for multipoles. II. Comparisons with the Ewald sum.

scientific article published in October 2014

Real space electrostatics for multipoles. III. Dielectric properties. ⬇️

scientific article published in August 2016

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

article

Response to “Comment on a critique of the instantaneous normal mode (INM) approach to diffusion” [J. Chem. Phys. 109, 4693 (1998)]

article

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

scientific article published on 09 June 2015

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

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

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

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

scientific article

Spontaneous corrugation of dipolar membranes

scientific article published on 26 March 2007

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

scientific article published on 01 November 2020

Thermal Transport is Influenced by Nanoparticle Morphology: A Molecular Dynamics Study

article

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

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

scientific article published on 22 June 2018

List of works by Dan Gezelter

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

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

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

Calculating the hopping rate for diffusion in molecular liquids: CS2

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

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

Comparing Models for Diffusion in Supercooled Liquids: The Eutectic Composition of the Ag−Cu Alloy†

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

Dipolar Ordering in the Ripple Phases of Molecular-Scale Models of Lipid Membranes

Direct Observation of Stretched-Exponential Relaxation in Low-Temperature Lennard-Jones Systems Using the Cage Correlation Function

Dynamics of the photodissociation of triplet ketene

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

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

Interfacial thermal conductance of thiolate-protected gold nanospheres ⬇️

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

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

Langevin dynamics for rigid bodies of arbitrary shape.

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

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

OOPSE: an object-oriented parallel simulation engine for molecular dynamics.

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

Open Source and Open Data Should Be Standard Practices

Rabani, Gezelter, and Berne Reply:

Random Sequential Adsorption Model for the Differential Coverage of Gold (111) Surfaces by Two Related Silicon Phthalocyanines†

Real space electrostatics for multipoles. I. Development of methods

Real space electrostatics for multipoles. II. Comparisons with the Ewald sum.

Real space electrostatics for multipoles. III. Dielectric properties. ⬇️

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

Response to “Comment on a critique of the instantaneous normal mode (INM) approach to diffusion” [J. Chem. Phys. 109, 4693 (1998)]

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

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

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

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

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

Spontaneous corrugation of dipolar membranes

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

Thermal Transport is Influenced by Nanoparticle Morphology: A Molecular Dynamics Study

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

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