Premium
Cover Image, Volume 37, Issue 2
Publication year - 2016
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.24269
Subject(s) - cover (algebra) , citation , key (lock) , volume (thermodynamics) , computer science , art history , physics , library science , art , computer security , engineering , quantum mechanics , mechanical engineering
Napthalene diimides exhibit interesting photophysical properties that make them ideal targets as antenna molecules for dye‐sensetized solar cells. On page 304 (DOI: 10.1002/jcc.24197 ), Joshua R. Mulder, Célia Fonseca Guerra, J. Chris Slootweg, Koop Lammertsma, and F. Matthias Bickelhaupt show, through TD‐DFT explorations and Kohn‐Sham MO analyses, how the S 0 –S 1 transition can be tuned and even pushed beyond the “700 nm barrier”. Overcoming this barrier is crucial for developing photovoltaic devices that make use of the hitherto wasted near‐infrared photons in the solar spectrum. The cover illustration, designed by Jeroen Rombouts, was inspired by key orbitals involved in the tuning of the S 0 –S 1 transition.