2 papers
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.soft2024
Photo-activated dynamic isomerization induced large density changes in liquid crystal polymers: A molecular dynamics study
Akhil Reddy Peeketi, Edwin Joseph, Narasimhan Swaminathan +1
We use molecular dynamics simulations to unravel the physics underpinning the light-induced density changes caused by the dynamic trans-cis-trans isomerization cycles of azo-mesoge…