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Publications by Daniel R. Roe

Best Practices for Computing Transport Properties 1. Self-Diffusivity and Viscosity From Equilibrium Molecular Dynamics [Article V1.0]

Living Journal of Computational Molecular Science

English

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Best Practices for Foundations in Molecular Simulations [Article V1.0]

Living Journal of Computational Molecular Science

English

Best Practices for Scientific Computing

Molecular Biology

Biological Sciences

English

Fluid Transport Properties by Equilibrium Molecular Dynamics. III. Evaluation of United Atom Interaction Potential Models for Pure Alkanes

Journal of Chemical Physics

Theoretical Chemistry

English

Computing Memory Functions From Molecular Dynamics Simulations

Journal of Chemical Physics

Theoretical Chemistry

English

Equilibrium and Transport Properties of Primary, Secondary and Tertiary Amines by Molecular Simulation

Oil and Gas Science and Technology

Fuel Technology

Power Technology

Chemical Engineering

Energy Engineering

English

Transport Properties of Lithium Hydride at Extreme Conditions From Orbital-Free Molecular Dynamics

Physical Review E

English

Transient Molecular Dynamics Simulations of Viscosity for Simple Fluids

Journal of Chemical Physics

Theoretical Chemistry

English

Rheology and Structural Properties of Hyperbranched Polymers: A Non-Equilibrium Molecular Dynamics Study

AIP Conference Proceedings

English

Efficient Viscosity Estimation From Molecular Dynamics Simulation via Momentum Impulse Relaxation

Journal of Chemical Physics

Theoretical Chemistry

English