Physical Sciences and Mathematics Commons^™

Stability, Electronic Structure, And Nonlinear Optical Properties In Clusters And Materials: A Synergistic Experimental-Computational Analysis, Maksim Kulichenko

All Graduate Theses and Dissertations, Spring 1920 to Summer 2023

The main objective of Chemistry as a science is an understanding of how and why certain atoms are bonded together and what effects these bonds cause. Modern computational chemistry offers a wide range of tools that greatly assist the exploration of vast chemical space replacing expensive trial-and-error experimental approaches. Computational chemistry may serve to characterize newly synthesized compounds and provide atomic scale insights inaccessible to experimentalists’ vision. Moreover, predictive power of computational chemistry may be used as a guidance for future experiments and for the rational design of new compounds with desired properties.

This dissertation demonstrates the capabilities of joint …

Analysis Of Chemical Bonding In Clusters By Means Of The Adaptive Natural Density Partitioning, Dmitry Yu Zubarev

All Graduate Theses and Dissertations, Spring 1920 to Summer 2023

Models of chemical bonding are essential for contemporary chemistry. Even the explosive development of the computational resources including, both hardware and software, cannot eliminate necessity of compact, intuitive, and efficient methods of representing chemically relevant information. The Lewis model of chemical bonding, which was proposed eleven years before the formulation of quantum theory and preserves its pivotal role in chemical education and research for more than ninety years, is a vivid example of such a tool. As chemistry shifts to the nanoscale, it is becoming obvious that a certain shift of the paradigms of chemical bonding is inescapable. For example, …