Article ID Journal Published Year Pages File Type
5379590 Chemical Physics Letters 2015 5 Pages PDF
Abstract

- The SS-PCM-DFT method includes dynamical solvent effects in ionization energies.
- The SS-PCM-DFT method calculates first and upper IEs by using a single approach.
- Successful application in mono-methylated nucleobases.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases
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