Browsing by Subject "Density-Functional Theory"
Now showing items 1-3 of 3
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Development and Applications of Composite and Low-Cost Approaches in Molecular Crystal Structure Prediction
(2019-07-04)Despite significant progress made in the last twenty years, the crystal structure prediction (CSP) of organic molecular solids remains challenging, as the demand to predict more complex crystal structures increases. On ... -
A Study of Ultra-Low Friction in Two-Dimensional Materials using Density-Functional Theory
(2021-08-13)Overcoming friction in any mechanical system is a universal problem in many aspects of engineering and nanotechnology. Being a dissipative force, friction reduces the efficiency of the system while adding unwanted heat and ... -
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 ...