Organic light-emitting device (OLED) technology has found numerous applications in the
development of solid state lighting, flat panel displays and flexible screens. These …

An overview is presented of the theory of X-ray Raman scattering. Second-order
perturbation theory for the interaction between matter and light is used as a common starting …

The basis-set convergence towards the numerical limit of the Hartree–Fock total energy and
binding energy is investigated for the correlation-consistent cc-pVXZ basis sets. For both …

Quantitative structure-activity relationship (QSAR) modeling pertains to the construction of
predictive models of biological activities as a function of structural and molecular information …

We have devised a local ab initio density matrix renormalization group algorithm to describe
multireference correlations in large systems. For long molecules that are extended in one of …

We propose and evaluate an approach for simulating vibronic profiles in two-photon
absorption (TPA) of polyatomic molecules accounting for both Franck–Condon and …

The hydration free energy, structure, and dynamics of the zinc divalent cation are studied
using a polarizable force field in molecular dynamics simulations. Parameters for the Zn2+ …

Molecular chromophores with twisted π-electron systems have been shown to possess
unprecedented values of the quadratic hyperpolarizability, β, with very large real parts and …

We present density-functional theory and calculations for two-photon absorption spectra of
molecules. The two-photon absorption cross sections are defined in terms of the single …

The electric dipole moments (μ) of BH and HF are computed in conventional calculations
employing different correlation-consistent basis sets at the levels of Hartree–Fock theory …