During the past decade, the research field of computational X-ray spectroscopy has
witnessed an advancement triggered by the development of advanced synchrotron light …

Since two decades, time‐dependent density functional theory (TD‐DFT) has been in the
limelight due to its noteworthy efficiency. Indeed, in many cases, TD‐DFT provides accurate …

Density functional theory (DFT) based modeling of electronic excited states is of importance
for investigation of the photophysical/photochemical properties and spectroscopic …

Fully self-consistent mean-field solutions of electronic excited states have been much less
accessible compared to ground state solutions (eg, Hartree–Fock). The main reason for this …

In this chapter we present applications of TD-DFT aiming at reproducing and rationalizing
the optical signatures of molecules, and, more precisely, the absorption and fluorescence …

Neutron and γ-ray irradiation damages to transistors are found to be non-additive, and this is
denoted as the irradiation synergistic effect (ISE). Its mechanism is not well-understood. The …

Using a large panel of theoretical approaches, namely, CC2, CCSD, CCSDR (3), CC3, ADC
(2), ADC (3), CASPT2, time-dependent density functional theory (TD-DFT), and BSE/ev GW …

The nucleation process of zeolitic imidazolate frameworks (ZIFs) is to date not completely
understood. Recently, it has been found that, during the formation of Co-ZIF-67, after mixing …

N-(p-Toluenesulfonyloxy) phthalimides have been widely used in chemically amplified
photoresist systems as a photoacid generator; however, their derivatives are yet to be well …

For the polyacenes series from naphthalene to hexacene, we present the vertical singlet
excitation energies 1 1La and 1 1Lb, as well as the first triplet excitation energies obtained …