Retracted Article: Noncovalently bound excited-state dimers: a perspective on current time-dependent density functional theory approaches applied to aromatic …
Excimers are supramolecular systems whose binding strength is influenced by many factors
that are ongoing challenges for computational methods, such as charge transfer, exciton …
that are ongoing challenges for computational methods, such as charge transfer, exciton …
Accuracy of TD-DFT geometries: a fresh look
We benchmark a panel of 48 DFT exchange–correlation functionals in the framework of TD-
DFT optimizations of the geometry of valence singlet excited states. To this end, we use a set …
DFT optimizations of the geometry of valence singlet excited states. To this end, we use a set …
Probing the delicate balance between pauli repulsion and London dispersion with triphenylmethyl derivatives
S Rösel, J Becker, WD Allen… - Journal of the American …, 2018 - ACS Publications
The long-known, ubiquitously present, and always attractive London dispersion (LD)
interaction was probed with hexaphenylethane (HPE) derivatives. A series of all-meta …
interaction was probed with hexaphenylethane (HPE) derivatives. A series of all-meta …
Suppressing dimer formation by increasing conformational freedom in multi-carbazole thermally activated delayed fluorescence emitters
Ideal emitters for organic light-emitting diodes (OLEDs) are capable of efficiently harvesting
non-emissive triplet states, have high colour stabilities, and possess high …
non-emissive triplet states, have high colour stabilities, and possess high …
Bright Luminescence by Combining Chiral [2.2] Paracyclophane with a Boron–Nitrogen‐Doped Polyaromatic Hydrocarbon Building Block
Novel BN‐doped compounds based on chiral, tetrasubstituted [2.2] paracyclophane and
NBN‐benzo [f, g] tetracene were synthesized by Sonogashira–Hagihara coupling …
NBN‐benzo [f, g] tetracene were synthesized by Sonogashira–Hagihara coupling …
A thorough understanding of the nonlinear optical properties of BODIPY/carborane/diketopyrrolopyrrole hybrid chromophores: module contribution, linear combination …
HQ Wang, JT Ye, Y Zhang, YY Zhao… - Journal of Materials …, 2019 - pubs.rsc.org
In an attempt to enrich the understanding of essential structure–nonlinear optical (NLO)
property correlations in multi-component photoactive boron dipyrromethene/closo …
property correlations in multi-component photoactive boron dipyrromethene/closo …
Menthol and fatty acid-based hydrophobic deep eutectic solvents as media for enzyme activation
This research aims to provide insights into the biological efficacy of a newly formed
hydrophobic deep eutectic solvent (DES). A DES based on menthol was successfully …
hydrophobic deep eutectic solvent (DES). A DES based on menthol was successfully …
Dispersion Interactions in Exciton-Localized States. Theory and Applications to π–π* and n− π* Excited States
We address the problem of intermolecular interaction energy calculations in molecular
complexes with localized excitons. Our focus is on the correct representation of the …
complexes with localized excitons. Our focus is on the correct representation of the …
Theoretical study of the excitation of proflavine H-dimers in an aqueous solution: the effect of functionals and dispersion corrections
ES Savenko, VV Kostjukov - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Analysis of the ground and excited states of the H-dimer of the proflavine dye cation (PF) in
an aqueous solution was performed using the DFT/TD-DFT method with an implicit …
an aqueous solution was performed using the DFT/TD-DFT method with an implicit …
London Dispersion Effects on the Stability of Heavy Tetrel Molecules
London dispersion (LD) interactions, which stem from long‐range electron correlations
arising from instantaneously induced dipoles can occur between neighboring atoms or …
arising from instantaneously induced dipoles can occur between neighboring atoms or …