期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 14, 期 43, 页码 14943-14953出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp41836c
关键词
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资金
- University of Calabria
- CASPUR
- MIUR [PRIN 2008F5A3AF_005]
The catalytic mechanism of the purple acid phosphatase enzyme, electronic and structural properties of AT(GC)Zn-2(OH)(2)(H2O)(2), a metal mediated DNA dimer, and UV-vis spectroscopic features of the chlorophyll-a (Chl-a) system, a potential photosensitizer, are the three different and interesting topics chosen to verify how the oldest and the most recent density functional methods work in the description of biological systems. Reported data indicate that good results can be obtained provided that computational strategies, exchange-correlation functionals and basis sets are carefully selected and applied.
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