Two-photon excited near-infrared fluorescence materials have garnered considerable
attention because of their superior optical penetration, higher spatial resolution, and lower …

Nonadiabatic molecular dynamics (NA-MD) is an extremely useful approach to model
electron transfer dynamics in molecular and solid state systems. The performance of NA-MD …

This manuscript presents the first consistent ionization potential (IP) optimized global hybrid
functional to accurately estimate the vertical ionization and excitation energies of the inner …

Traditional UV/vis and X-ray spectroscopies focus mainly on the study of excitations starting
exclusively from electronic ground states. However there are many experiments where …

The conductance of molecular bridges tends to be overestimated by computational studies
in comparison to measured values. While this well-established trend may be related to …

The theoretical description of the time-evolution of excitons requires, as an initial step, the
calculation of their spectra, which has been inaccessible to most users due to the high …

Rhenium (I) tricarbonyl complexes have been described as suitable fluorophores,
particularly for biological applications. fac-[Re (CO) 3 (N, N) L](0 or 1+) complexes, where N …

We present a method based on second linear response time-dependent density functional
theory (TDDFT) to calculate permanent and transition multipoles of excited states, which are …

This work explores the application of the singles-based exponential ansatz to density
functional calculations. In contrast to the standard approach where Kohn–Sham (KS) orbitals …

We introduce an individually fitted screened-exchange interaction for the time-dependent
Hartree-Fock (TDHF) method and show that it resolves the missing binding energies in …