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Inside Cover, Volume 34, Issue 18
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23352
Subject(s) - cover (algebra) , volume (thermodynamics) , density functional theory , computer science , citation , physics , theoretical physics , quantum mechanics , library science , engineering , mechanical engineering
Time‐dependent density functional theory makes it possible to calculate excited electronic states. For the pyrrole molecule shown on the cover, for example, a sufficient number of molecules provide converged magnetic circular dichroism (MCD) and absorption spectra. This procedure by Petr Štěpánek and Petr Bourř on page 1531 can be faster than classical computations based on the response theory, thus enhancing MCD studies of electronic and molecular structure.