Theoretical study of functionalized carbon-based materials and chemical dynamics simulations

Date

2022-08

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Abstract

This dissertation will examine theoretical characterization of new materials which is the key to exploiting their outstanding electronic properties using state-of-the art technology and ongoing scientific investigations by means of high-level ab initio quantum chemical calculations and chemical dynamics simulations. These theories are applied to study graphene reactivity and defects, electronic excited states of single vacancy pyrene, biradical character of polycyclic aromatic hydrocarbons (PAH), gas surface collision dynamics and calculations of non-RRKM rate constant.


Embargo status: Restricted until 09/2027. To request the author grant access, click on the PDF link to the left.

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Keywords

Chemical Dynamics, Computational Chemistry, Electronic Structure Calculations, Multi Reference Calculations

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