Graphite intercalation compounds are formed by inserting guest molecules or ions between sp(2)-bonded carbon layers. These compounds are interesting as synthetic metals and as precursors to graphene. For many decades it has been thought that graphite intercalation must involve host-guest charge transfer, resulting in partial oxidation, reduction or covalent modification of the graphene sheets. ...

The theory and an implementation of the solvent contribution to the cubic response function for the polarizable continuum model for multiconfigurational self-consistent field wave functions is presented. The excited-state polarizability of benzene, para-nitroaniline, and nitrobenzene has been obtained from the double residue of the cubic response function calculated in the presence of an aceton...

H/D isotope effect on the circular dichroism spectrum of methyl α-D-glucopyranoside in aqueous solution has been analyzed by multicomponent density functional theory calculations using the polarizable continuum model. By comparing the computational spectra with the corresponding experimental spectrum obtained with a vacuum-ultraviolet circular dichroism spectrophotometer, it was demonstrated th...

The excited states of a flavin-related compound, lumiflavin, were studied by the symmetry-adapted cluster (SAC)-configuration interaction (CI) ethod. The absorption peaks observed in the experimental spectrum were theoretically assigned. Transition energy of some low-lying n– * states ere obtained. The energy minimum structures of the first singlet and triplet excited states were calculated by ...

We report a systematic comparison of the dispersion and repulsion contributions to the free energy of solvation determined using quantum mechanical self-consistent reaction field (QM-SCRF) and classical methods. In particular, QM-SCRF computations have been performed using the dispersion and repulsion expressions developed in the framework of the integral equation formalism of the polarizable c...

For instance, analysis of the ESR spectra of semiquinone radical anions is frequently complicated by a strong influence of the solvent, occasionally leading to suggestions in the literature of divergent assignments of the hyperfine constants to distinct positions [1]. One example is chrysazin semiquinone [2]. In the present investigation [3], solvation of this radical anion was studied by Densi...