1 citations · 1 across the 1 of their papers we have counts for
3 papers
Generalized Bond Polarizability model for more accurate atomistic modeling of Raman spectra
Atanu Paul, Nagaprasad Reddy Samala, Ilya Grinberg
Raman spectroscopy is an important tool for studies of molecules, liquids and solids. While Raman spectra can be obtained theoretically from molecular dynamics (MD) simulations, th…
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…
An atomistic model of electronic polarizability for calculation of Raman scattering from large-scale MD simulations
Atanu Paul, Anthony Ruffino, Stefan Masiuk +2
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynami…