期刊
OPTICAL MATERIALS EXPRESS
卷 5, 期 1, 页码 196-209出版社
OPTICAL SOC AMER
DOI: 10.1364/OME.5.000196
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资金
- Italian MIUR PRIN [NB3KLK_002]
- FIRB [RBFR10Y5VW]
- COST CMTS-Action CM1002 Convergent Distributed Environment for Computational Spectroscopy (CoDECS)
- Compunet of IIT
We report a study on the performance of a recently developed fully polarizable QM/MM/PCM approach based on Fluctuating Charges (FQ) combined with 11 different Density Functionals for the description of the Optical Rotation at different wavelengths of (R)-Methyloxirane in aqueous solution. The results are compared with those obtained for the isolated system and for the solvated one as described by the Polarizable Continuum Model. In all cases, a comparison with experimental data is also shown. The results show that the effect of the solvent is much more significant than the effect of the density functional. (C) 2014 Optical Society of America.
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