Journal Article DFT Research Support, Non-U.S. Gov't crystal implicit solvation C6V6S92N3C DFT and TD-DFT DFT calculations DFT cluster approach DFT periodic approach Editorial Ice ONIOM QM/QM’ Protons Research Support, U.S. Gov't, Non-P.H.S. S38N85C5G0 SASA Solvents TD-DFT Zirconium absorption spectra of polymers bulk conductive polymers continuum solvation doped grapheme electrostatic embedding embedding approaches ice interface low dimensional materials