2 papers
cond-mat.mtrl-sci2023
A Quantum-Chemical Bonding Database for Solid-State Materials
Aakash Ashok Naik, Christina Ertural, Nidal Dhamrait +2
An in-depth insight into the chemistry and nature of the individual chemical bonds is essential for understanding materials. Bonding analysis is thus expected to provide important…
cond-mat.mtrl-sci2023
"Ultima Ratio": Simulating wide-range X-ray scattering and diffraction
Brian R. Pauw, Sofya Laskina, Aakash Naik +4
We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for…