期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 119, 期 29, 页码 8984-8991出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp507962n
关键词
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资金
- European Research Council (ERC) [EnLight-277755]
In nonpolar solvents, both electrostatic and nonelectrostatic interactions play a role in tuning the electronic excitations of molecular solutes. This specificity makes the application of continuum solvation models a challenge. Here, we propose a strategy for the calculation of solvatochromic shifts on absorption spectra, using a coupling of the polarizable continuum model with a time-dependent density functional theory framework, which explicitly accounts for dispersion and repulsion, as well as for electrostatic effects. Our analysis makes a step further in the interpretation of the effects of nonpolar solvents and suggests new directions in their modeling using continuum formulations.
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