Since the advent and optimization of the Hartree-Fock method, quantum chemistry has been utilized to investigate systems operating on timeframes and environments traditionally unavailable to bench-top chemistry. As computational methods have grown more robust and less time consuming, quantum chemistry has been utilized to investigate a range of fields, including the steadily growing discipline of computational astrochemistry. Through the lens of computational astrochemistry, chemistry that occurred billions of years ago can be explored with equal clarity to that which is currently happening in the cosmos. The work presented throughout this thesis is a series of investigations into different timeframes of the universe: 1) a study on novel cooling mechanisms of the earliest stars to ever form following the calamity of the big bang; 2) a look into the solvation of a ubiquitous molecule in noble gas atoms; and 3) an investigation of the anharmonic vibrational frequencies of a molecule that has promise to be a fundamental building block of amino acids in the ISM
