Speakers - 2027

Title: Computational investigation of molecular electronic properties

Abstract

Computational chemistry provides useful methods for examining molecular properties and for developing a theoretical understanding of molecular systems. This presentation describes a computational investigation of molecular electronic properties using established quantum-chemical approaches. The study applies density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to investigate selected molecular systems and their calculated electronic characteristics. The computational work considers molecular structure and electronic properties within a consistent theoretical framework. The presentation provides an overview of the computational methodology used in the study and discusses general considerations associated with the theoretical characterization of molecular systems. Particular attention is given to the use of quantum-chemical calculations to examine molecular electronic and excited-state properties. The work illustrates the application of computational methods to molecular systems of interest in physical and theoretical chemistry. It demonstrates how electronic-structure calculations can be used to obtain theoretical information about molecular properties and to support the interpretation of molecular behavior. The presentation will focus on the general computational aspects of the study. Specific molecular systems, detailed computational parameters, numerical results, structure-dependent trends, and detailed scientific conclusions will be discussed only during the presentation and are not included in this abstract.