The strongly contracted variant of second-order N-electron valence state perturbation theory
(NEVPT2) is an efficient perturbative method to treat dynamic correlation without the …

In this work, we report for the first time the crucial role of topological anomalies like Stone-
Wales (SW)–type bond rotations in tuning the optical properties of graphene quantum dots …

We present large-scale correlated calculations of the linear optical absorption spectrum of
oligo-acenes containing up to seven benzene rings. For the calculations we used the …

We have used a multitude of linear and nonlinear cw optical spectroscopies to study the
optical properties of water precursor poly (p-phenylene vinylene)(PPV) thin films. These …

In this paper, optical and electronic properties of diamond-shaped graphene quantum dots
(DQDs) have been studied by employing large-scale electron-correlated calculations. The …

Several years ago, Angliker et al.[Chem. Phys. Lett. 1982, 87, 208] predicted nonacene to be
the first linear acene with the triplet state 13B2u as the ground state, instead of the singlet …

The state-of-the art density functional theory (DFT) is used to clearly resolve the two parallel
cyclopentadienyl rings of ferrocene, which are either staggered (D 5d symmetry) or eclipsed …

Theory of triplet optical absorption in oligoacenes: From naphthalene to heptacene | The
Journal of Chemical Physics | AIP Publishing Skip to Main Content Umbrella Alt Text Umbrella …

We have studied the electronic and optical properties of three low-symmetry graphene
quantum dots (GQDs), with point-group symmetries C 2 v and C 2 h. For the calculations of …

The symmetry-adapted cluster-configuration interaction (SAC-CI) method has been used to
investigate the optical and geometric properties of the oligomers of poly (para-phenylene …