Activity: Talk or presentation › Lecture and oral contribution
Description
General aim of 'Computational Chemistry' at Roskilde University is application and development of molecular model calculations as a tool in the solution of current chemical and spectroscopic problems. A brief survey is given of some of our ongoing projects: (1) Electronic structure of charged molecules in solution (Chrysazin radical anion; deprotonated Emodin). (2) Vibrational structure of complex systems (Dibenzoylmethane enol; N-Butyryl Homoserine Lactone, C4-HSL). (3) Conjugated hydrocarbons (PAHs; Diphenyldiacetylene).