Accurate predictions of the electronic excited states of BODIPY based dye sensitizers using spin-component-scaled double-hybrid functionals: a TD-DFT benchmark study

The excitation energies of 13 BODIPY dye sensitizers are benchmarked by means of TD-DFT, using 36 functionals. Spin-component-scaled double-hybrid (DSD) functionals are found to show the best performance.

Spectroscopic properties and spin–orbit coupling of electronic excited states of the germanium dimer

The transition properties of Ge2 are investigated and the previously observed spectra in the range 20 500–22 000 cm−1 are reassigned.

Resonant Two-Photon Photoelectron Imaging and Adiabatic Detachment Processes from Bound Vibrational Levels of Dipole-Bound States

Anions cannot have Rydberg states, but anions with polar neutral cores can support highly diffuse dipole-bound states (DBSs) as a class of interesting electronic excited states below the electron detachment...

Perfluoro effect on the electronic excited states of para-benzoquinone revealed by experiment and theory

Several perfluoro effects are observed on the excited states of pBQ, as probed by high-resolution vacuum ultraviolet photoabsorption spectroscopy and TDDFT calculations for TFBQ.

Themis: A Software to Assess Association Free Energies via Direct Estimative of Partition Functions

<div>We present the program <i>Themis</i> - a computer implementation of a standard statistical mechanics framework to compute free energies, average energies and entropic contributions for association processes of two atom-based structures. The partition functions are computed analytically using a discrete grid in the phase space, whose size and degree of coarseness can be controlled to allow efficient calculations and to achieve the desired level of accuracy. With this strategy, applications ranging from molecular recognition, chiral discrimination, surface adsorption and even the interactions involving molecules in electronic excited states can be handled.</div>

Themis: A Software to Assess Association Free Energies via Direct Estimative of Partition Functions

<div>We present the program <i>Themis</i> - a computer implementation of a standard statistical mechanics framework to compute free energies, average energies and entropic contributions for association processes of two atom-based structures. The partition functions are computed analytically using a discrete grid in the phase space, whose size and degree of coarseness can be controlled to allow efficient calculations and to achieve the desired level of accuracy. With this strategy, applications ranging from molecular recognition, chiral discrimination, surface adsorption and even the interactions involving molecules in electronic excited states can be handled.</div>