The orientational correlation scheme introduced earlier for tetrahedral molecules [R. Rey, J. Chem. Phys., 126 (2007) 164506] is extended [L. Temleitner, J. Mol. Liq., 341 (2021) 116916.] for being able to classify orientational correlations between pairs of high symmetry molecules. While in the original algorithm a given orientation of a pair of tetrahedral molecules is characterized...
Lattice dynamics of bulk NiO was studied at seven temperatures from 10 K to 300 K using the Ni K-edge X-ray absorption spectroscopy combined with the reverse Monte Carlo simulations. Lattice dynamics calculations with empirical potential were also performed for comparison. The potential model was validated by comparing the experimental Ni K-edge extended X-ray absorption fine structure (EXAFS)...
In the area of atomic-level structure modeling, there are two well known parallel problems. The theory driven modeling usually cannot fully account for the disorder of practical system and therefore may fail to reproduce the complete picture of structure model as observed experimentally. The data driven approach tries to derive the structural model from the experimental data in a reverse...
