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Abstracts Chemistry
by Anh Nguyen
| Institution: | Monash University |
|---|---|
| Department: | Science |
| Degree: | |
| Year: | 2022 |
| Keywords: | Crystallography; Computational chemistry; Theoretical and computational chemistry not elsewhere classified; Machine learning not elsewhere classified; Condensed matter modelling and density functional theory; Theoretical and Computational Chemistry; Compu |
| Posted: | 3/25/2025 |
| Record ID: | 2242269 |
| Full text PDF: | http://hdl.handle.net/10.26180/26916478.v2 |
Abstract
<p dir="ltr">Polymorphism is the ability of a given organic compound to crystallise in different crystal structures. These crystal structures, i.e. polymorphs, provide numerous opportunities for industrial applications due to their distinct chemical/physical properties and simultaneously pose plenty of challenges in controlling them in the real world. This thesis develops a robust and low-cost quantum chemical method to predict the lattice energies of polymorphic molecular crystals and thus understand the driving forces in their stabilities and existences.
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