Dielectric screening meets optimally tuned density functionals
A short overview of recent attempts at merging two independently developed methods is
presented. These are the optimal tuning of a range‐separated hybrid (OT‐RSH) functional …
presented. These are the optimal tuning of a range‐separated hybrid (OT‐RSH) functional …
Modeling absorption spectra of molecules in solution
The presence of solvent tunes many properties of a molecule, such as its ground and
excited state geometry, dipole moment, excitation energy, and absorption spectrum …
excited state geometry, dipole moment, excitation energy, and absorption spectrum …
Machine learning enables highly accurate predictions of photophysical properties of organic fluorescent materials: Emission wavelengths and quantum yields
The development of functional organic fluorescent materials calls for fast and accurate
predictions of photophysical parameters for processes such as high-throughput virtual …
predictions of photophysical parameters for processes such as high-throughput virtual …
Poisoning density functional theory with benchmark sets of difficult systems
Large benchmark sets like GMTKN55 [Goerigk et al., Phys. Chem. Chem. Phys., 2017, 19,
32184] let us analyse the performance of density functional theory over a diverse range of …
32184] let us analyse the performance of density functional theory over a diverse range of …
Machine-learning screening of luminogens with aggregation-induced emission characteristics for fluorescence imaging
Due to the excellent biocompatible physicochemical performance, luminogens with
aggregation-induced emission (AIEgens) characteristics have played a significant role in …
aggregation-induced emission (AIEgens) characteristics have played a significant role in …
Unveiling the photophysical and excited state properties of multi-resonant OLED emitters using combined DFT and CCSD method
Multi-resonance thermally-activated delayed fluorescence (MR-TADF) is predominantly
observed in organoboron heteroatom-embedded molecules, featuring enhanced …
observed in organoboron heteroatom-embedded molecules, featuring enhanced …
Spatial decay and limits of quantum solute–solvent interactions
Molecular excitations in the liquid-phase environment are renormalized by the surrounding
solvent molecules. Herein, we employ the GW approximation to investigate the solvation …
solvent molecules. Herein, we employ the GW approximation to investigate the solvation …
Do water's electrons care about electrolytes?
Ions have a profound effect on the geometrical structure of liquid water and an aqueous
environment is known to change the electronic structure of ions. Here we combine …
environment is known to change the electronic structure of ions. Here we combine …
Performance of TDDFT Vertical Excitation Energies of Core‐Substituted Naphthalene Diimides
AK Narsaria, JD Ruijter, TA Hamlin… - Journal of …, 2020 - Wiley Online Library
We have evaluated the performance of various density functionals, covering generalized
gradient approximation (GGA), global hybrid (GH) and range‐separated hybrid (RSH), using …
gradient approximation (GGA), global hybrid (GH) and range‐separated hybrid (RSH), using …
[HTML][HTML] Efficient treatment of molecular excitations in the liquid phase environment via stochastic many-body theory
Accurate predictions of charge excitation energies of molecules in the disordered
condensed phase are central to the chemical reactivity, stability, and optoelectronic …
condensed phase are central to the chemical reactivity, stability, and optoelectronic …