Electrostatic considerations affecting the calculated HOMO–LUMO gap in protein molecules
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چکیده
منابع مشابه
Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules.
A detailed study of energy differences between the highest occupied and lowest unoccupied molecular orbitals (HOMO-LUMO gaps) in protein systems and water clusters is presented. Recent work questioning the applicability of Kohn-Sham density-functional theory to proteins and large water clusters (Rudberg 2012 J. Phys.: Condens. Matter 24 072202) has demonstrated vanishing HOMO-LUMO gaps for thes...
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ژورنال
عنوان ژورنال: Journal of Physics: Condensed Matter
سال: 2013
ISSN: 0953-8984,1361-648X
DOI: 10.1088/0953-8984/25/15/152101