2 papers
physics.chem-ph2025
An atomistic approach for modeling of polarizability and Raman scattering of water clusters and liquid water
Atanu Paul, Ilya Grinberg
In this work, we develop a framework for atomistic modeling of electronic polarizability to predict the Raman spectra of hydrogen-bonded clusters and liquids from molecular dynamic…
cond-mat.mtrl-sci2024
Accuracy and limitations of the bond polarizability model in modeling of Raman scattering from molecular dynamics simulations
Atanu Paul, Maya Rubenstein, Anthony Ruffino +3
Calculation of Raman scattering from molecular dynamics (MD) simulations requires accurate modeling of the evolution of the electronic polarizability of the system along its MD tra…