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Cover Image, Volume 118, Issue 16
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25803
Subject(s) - cover (algebra) , anharmonicity , ab initio , zeolite , citation , bridging (networking) , computer science , chemistry , physics , condensed matter physics , library science , quantum mechanics , organic chemistry , catalysis , engineering , mechanical engineering , computer network
The cover image shows the main channel of Y zeolite framework with Brønsted acid sites. It is related to previous work concerning theoretical interpretation of infrared spectroscopy using a CO probe to estimate the relative strength of Brønsted active sites in zeolites. Although accurate theoretical prediction of vibrational spectra of CO‐bonded bridging hydroxyls is challenging due to strong anharmonic effects, the work of Rejmak et al. reported in article e25625 shows that ab initio MD simulations (done in measurement conditions) correctly reproduce the red‐shift of vibrational frequency for bridging OH groups in zeolites upon the interaction with CO. (DOI: 10.1002/qua.25625 )