Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

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

Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …

We present a simple scheme to compute X-ray absorption spectra (eg, near-edge
absorption fine structure) and core ionisation energies within coupled cluster linear …

We discuss our implementation and application of time-dependent density functional theory
(TDDFT) to core-level near-edge absorption spectroscopy, using both linear-response (LR) …

We present an accurate computational approach to calculate absolute K-edge core electron
excitation energies as measured by X-ray absorption spectroscopy. Our approach employs …

We report in the present paper a comprehensive investigation of representative Pt (II) and Ir
(III) complexes with special reference to their one-photon absorption spectra employing …

Mid-gap luminescence in copper (Cu+)-doped semiconductor nanocrystals (NCs) involves
recombination of delocalized conduction-band electrons with copper-localized holes. Silver …

Single-reference techniques based on coupled-cluster (CC) theory, in the forms of linear
response (LR) or equation of motion (EOM), are highly accurate and widely used …

Photoexcited Nickel (II) tetramesitylporphyrin (NiTMP), like many open-shell
metalloporphyrins, relaxes rapidly through multiple electronic states following an initial …