Travis E. Jones

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20242026

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cond-mat.mtrl-sci2026

Fragment-Constrained Charge Equilibration for Charge-Aware Machine Learning Potentials at Electrochemical Interfaces

Akhil Reddy Peeketi, Blas P Uberuaga, Travis E Jones

Predictive simulation of electrochemical interfaces requires atomistic models that capture reactive bond rearrangements, long-range electrostatics, and charge distributions reflect…

cond-mat.mtrl-sci2024

A noncollinear density functional theory ansatz for the phononic and thermodynamic properties of $α$ -Pu

Alexander R. Muñoz, W. Adam Phelan, Matthew S. Cook +6

Plutonium's phase diagram is host to complex structures and interactions that make the description of its ground state properties elusive. Using all-electron density functional the…

cond-mat.mtrl-sci2024

Anderson Impurity Mechanism for a Multi-Level Model in $δ$ -Pu

Alexander R. Muñoz, Travis E. Jones

Electronic correlations and spin-orbit interactions in plutonium create variations in the bonding behavior of each of its allotropes. In $δ$ -Pu, the 5f electrons lie at the tipping…

Fragment-Constrained Charge Equilibration for Charge-Aware Machine Learning Potentials at Electrochemical Interfaces

A noncollinear density functional theory ansatz for the phononic and thermodynamic properties of α-Pu

Anderson Impurity Mechanism for a Multi-Level Model in δ-Pu

A noncollinear density functional theory ansatz for the phononic and thermodynamic properties of $α$ -Pu

Anderson Impurity Mechanism for a Multi-Level Model in $δ$ -Pu