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Inside Cover, Volume 113, Issue 14
Publication year - 2013
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.24496
Subject(s) - coupled cluster , excited state , rydberg formula , valence (chemistry) , physics , citation , quantum , cover (algebra) , computer science , quantum mechanics , chemistry , ionization , molecule , library science , mechanical engineering , ion , engineering
The Perspective article by P. G. Szalay on page 1821 discusses how it is now possible to obtain information on the structure and properties of DNA through high‐level quantum chemical calculation on its building blocks. Equation of motion coupled cluster (EOM–CC) theory can be applied to the calculation of the excited states of nucleobases, their hydrated, Watson–Crick and stacked complexes, as well as nucleosides. Coupled cluster‐based approaches, which describe valence, Rydberg and charge‐transfer states equally well, are well set to be extended in the near future to the study of excited state relaxation and electric properties of DNA.