Browsing by Subject "Crystal Structure Prediction"
Now showing items 1-2 of 2
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NEW IMPLEMENTATION OF THE EXCHANGE-HOLE DIPOLE MOMENT DISPERSION METHOD FOR LARGE-SCALE MATERIALS SIMULATIONS
(2023-04-28)Intermolecular interactions are the forces that exist between molecules and are fundamental to many aspects of chemistry and the natural sciences, including the determination of the phases of matter. A correct theoretical ... -
Thermal Contributions to Relative Free Energies of Allotropes and Polymorphs From Density-Functional Theory
(2022-04-14)Relative stabilities of two or more crystalline phases, such as allotropes or polymorphs, can be predicted theoretically using density-functional theory (DFT). Understanding the stability landscape of a given system has ...