478 citations · 749 across the 15 of their papers we have counts for
15 papers
Quantum Computations on Fusion Blanket Molten Salts
Susanta Das, Thiago J. Pinheiro Dos Santos, Subhamoy Bhowmik +14
Molten salts such as FLiBe (2LiF--BeF) are leading blanket materials for breeding and recovering tritium in fusion reactors. Predicting tritium speciation requires accurate ele…
Equilibration between Translational and Rotational Modes in Molecular Dynamics Simulations of Rigid Water Requires a Smaller Integration Time-Step Than Often Used
Dilipkumar N. Asthagiri, Thomas L. Beck
In simulations of aqueous systems it is common to freeze the bond vibration and angle bending modes in water to allow for a longer time-step for integrating the equations of m…
The influence of water interfacial potentials on ion hydration free energies and density profiles near the surface
Thomas L. Beck
The surface or contact potential at the water liquid-vapor interface is discussed in relation to determinations of absolute ion hydration free energies and distributions of ions ne…
Information Theory and Statistical Mechanics Revisited
David M. Rogers, Thomas L. Beck, Susan B. Rempe
The statistical mechanics of Gibbs is a juxtaposition of subjective, probabilistic ideas on the one hand and objective, mechanical ideas on the other. In this paper, we follow the…
Resolution and Scale Independent Function Matching Using a String Energy Penalized Spline Prior
David M. Rogers, Thomas L. Beck
The extension of the classical Bayesian penalized spline method to inference on vector-valued functions is considered, with an emphasis on characterizing the suitability of the met…
Polarization and Charge Transfer in the Hydration of Chloride Ions
Zhen Zhao, David M. Rogers, Thomas L. Beck
A theoretical study of the structural and electronic properties of the chloride ion and water molecules in the first hydration shell is presented. The calculations are performed on…