Debra J. Searles

St. Lucia
QLD 4072, Australia

Last Updated: 09/26/2026

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Found 37 publications

On the importance of numerical integration details for homogeneous flow simulation.

On the importance of numerical integration details for homogeneous flow simulation.

Journal: The Journal of chemical physics

Published: December 05, 2025

Iron Bisphosphonate Metal-Organic Framework Nanoparticles as an Magnetic Resonance Imaging Probe for Spatial Detection of Helicobacter pylori.

Iron Bisphosphonate Metal-Organic Framework Nanoparticles as an Magnetic Resonance Imaging Probe for Spatial Detection of Helicobacter pylori.

Journal: ACS nano

Published: June 13, 2025

Conductivity and Diffusivity of Ions in Aqueous MgCl2 from Equilibrium and Nonequilibrium Simulations.

Conductivity and Diffusivity of Ions in Aqueous MgCl2 from Equilibrium and Nonequilibrium Simulations.

Journal: Journal of chemical theory and computation

Published: May 08, 2025

Interphase diffusion in two-phase fluids: local dynamics and finite-size effects.

Interphase diffusion in two-phase fluids: local dynamics and finite-size effects.

Journal: Journal of colloid and interface science

Published: April 30, 2025

Local Temperature Measurement in Molecular Dynamics Simulations with Rigid Constraints.

Local Temperature Measurement in Molecular Dynamics Simulations with Rigid Constraints.

Journal: Journal of chemical theory and computation

Published: November 21, 2024

A Method for Efficiently Predicting the Radial Distribution Function and Osmotic Coefficients of Aqueous Electrolyte Solutions.

A Method for Efficiently Predicting the Radial Distribution Function and Osmotic Coefficients of Aqueous Electrolyte Solutions.

Journal: Journal of chemical theory and computation

Published: August 05, 2024

Reaction Dynamics of CO2 Hydrogenation on Iron Catalysts Using ReaxFF Molecular Dynamics Simulation.

Reaction Dynamics of CO2 Hydrogenation on Iron Catalysts Using ReaxFF Molecular Dynamics Simulation.

Journal: Langmuir : the ACS journal of surfaces and colloids

Published: July 16, 2024

Development of Heteroatomic Constant Potential Method with Application to MXene-Based Supercapacitors.

Development of Heteroatomic Constant Potential Method with Application to MXene-Based Supercapacitors.

Journal: Journal of chemical theory and computation

Published: January 11, 2024

Effect of fluoro and hydroxy analogies of diglyme on sodium-ion storage in graphite: a computational study.

Effect of fluoro and hydroxy analogies of diglyme on sodium-ion storage in graphite: a computational study.

Journal: Physical chemistry chemical physics : PCCP

Published: July 10, 2023

Fluoropolymer-MOF Hybrids with Switchable Hydrophilicity for 19F MRI-Monitored Cancer Therapy.

Fluoropolymer-MOF Hybrids with Switchable Hydrophilicity for 19F MRI-Monitored Cancer Therapy.

Journal: ACS nano

Published: April 25, 2023

Constant Potential and Constrained Charge Ensembles for Simulations of Conductive Electrodes.

Constant Potential and Constrained Charge Ensembles for Simulations of Conductive Electrodes.

Journal: Journal of chemical theory and computation

Published: April 14, 2023

New Framework for Computing a General Local Self-Diffusion Coefficient Using Statistical Mechanics.

New Framework for Computing a General Local Self-Diffusion Coefficient Using Statistical Mechanics.

Journal: Journal of chemical theory and computation

Published: June 03, 2022

Showing 1-12 of 37

Last Updated: 09/26/2026