An Alternative Strategy to Polymorph Recognition at Work: The Emblematic Case of Coronene

• DOI: 10.1021/acs.cgd.8b00934
• Publication Date: 2018-07-25T02:37:59Z
• Authors: Tommaso Salzillo; Andrea Giunchi; Matteo Masino; Natalia Bedoya-Ma...; Raffaele G. Della...; Aldo Brillante; Alberto Girlando; Elisabetta Venuti
• Keywords: Condensed Matter Physics; Coronene; DFT; Raman, phase transition; Chemistry (all); Materials Science (all); Condensed Matter Physics; 530; 01 natural sciences; 0104 chemical sciences

We show that the development of highly accurate density functional theory calculations coupled to low-frequency Raman spectroscopy constitutes a valid method for polymorph characterization alternat...