2 papers
cond-mat.mtrl-sci2026
Dynamic Chemical Changes of Ti3C2Tx MXenes in Halide Perovskite Precursor Environments
Kirill Sobolev, Nagaprasad Reddy Samala, Mariela J. Pavan +8
The integration of two-dimensional Ti3C2Tx MXenes into Halide Perovskite (HaP) optoelectronics has shown immense potential for enhancing device performance, yet the fundamental che…
cond-mat.mtrl-sci2025
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…