Platinum Acetylides in Cholesteric Liquid Crystal Glasses for Nonlinear Optical Applications
Abstract
This project has involved studies of molecular structure and dynamics, electronic structure and excited states, and the development of software packages and platforms. The structure, behavior, and spectroscopic properties of a cholesteric liquid crystal platinum acetylide was investigated, including the characterization and interpretation of self-assembly using scanning tunneling microscopy (STM) imaging and molecular dynamics (MD) simulations. Excellent agreement between theory and experiment was achieved, demonstrating that the computational protocol can provide valuable insight. A similar protocol was utilized to investigate the structure of spider silk on different surfaces, which is important for the functionalization of this compound for technological and biomedical applications. For the investigation of electronic structure and excited states, highly efficient linear response solvers in the VeloxChem program package were utilized for elucidating the properties of large molecular systems, here focusing on polarizabilities and circular dichroism of fullerenes and helicenes of varying sizes. Finally, three different software development projects have been supported, including packages for treating large molecular systems with density functional theory, efficient ab initio methods for considering excited states, and a platform for supporting the exploration and education of computational chemistry.
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 15, 2023
- Accession Number
- AD1209510
Entities
People
- Patrick Norman
Organizations
- Royal Institute of Technology