Physical Sciences and Mathematics Commons^™

Designing And Decoding Chemical Bonds: A Computational Pipeline Backed Up By Magnetic Criteria And Experiment, Nikita Fedik

All Graduate Theses and Dissertations, Spring 1920 to Summer 2023

You may find plenty of definitions of chemistry but all of them, explicitly or not, are centered around chemical bonds. When we say “chemical properties”, “reactivity”, “stability”, “structure” etc., we have in mind chemical bonds and their reorganization which almost completely defines the behavior of the matter. Why some materials are ultrahard and can cut through steel while others are so soft that you can form them with your bare hands? You probably have already guessed that it occurs because their chemical bonding is very different. Although the elemental composition could be the same! In this Dissertation, we report results …