Related papers: Computational Design of Boron-Free Triangular Mole…

We show that a quantum system with nonlocal interaction can have bound states of unusual type -- Isolated States (IS). IS is a bound state that is not in correspondence with the $S$-matrix pole. IS can have a positive as well as a negative…

We show that a quantum system with nonlocal interaction can have bound states of unusual type (isolated states (IS)). IS is a bound state that do not generate a $S$-matrix pole. IS can have positive as well as negative energy and can be…

Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…

The violation of Hund's rule, resulting in an inverted singlet-triplet (INVEST) gap, represents a paradigm shift in photophysics with major implications for OLED technology. INVEST molecules facilitate barrierless reverse intersystem…

Electroluminescence in organic light emitting diode (OLED) materials occurs via the recombination of excitonic electrons-hole pairs Only the singlet excitons of commonly used OLED materials, e.g., Aluminum trihydroxyquinoline (AlQ$_3$),…

In the present work we have studied the structural and electronic properties of recently synthesized elusive free standing triangulene using density functional theory. Triangulene, which is a type of graphene quantum dot, is a molecule with…

We investigate triatomic molecules that consist of two ground state atoms and a highly excited Rydberg atom, bound at large internuclear distances of thousands of \AA ngstroms. In the molecular state the Rydberg electron is in a…

Fifth-generation organic light-emitting diodes exhibit delayed fluorescence even at low temperatures, enabled by exothermic reverse intersystem crossing from a negative singlet-triplet gap (STG), where the first excited singlet lies…

Using the effective mass theory and the multi-valley envelope function representation, we have developed a theoretical framework for computing the single-electron electronic structure of several phosphorus donors interacting in an arbitrary…

In organic microcavities, hybrid light-matter states can form with energies that differ from the bare molecular excitation energies by nearly 1 eV. A timely question, given recent advances in the development of thermally activated delayed…

We present a theoretical study of the unielectronic energy spectra, electron localization, and optical absorption of triangular core-shell quantum rings. We show how these properties depend on geometric details of the triangle, such as side…

We inspect the origin of the inverted singlet-triplet gap (INVEST) and slow change in the reverse intersystem crossing (rISC) rate with temperature, as recently observed. A Wigner phase space study reveals, that though INVEST is found at…

Two chromophores derived from heptazine, HAP-3MF and HAP-3TPA, were synthesized and tested as emitters in light-emitting diodes (OLEDs) by Adachi and coworkers. Both emitters were shown to exhibit quantum efficiencies which exceed the…

The efficiency of an organic light-emitting diode (OLED) depends on the microscopic orientation of transition dipole moments of the molecular emitters. The most effective materials used for light generation have threefold symmetry, which…

Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…

Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…

Molecules that violate Hund's rule and exhibit an inverted gap between the lowest singlet $S_1$ and triplet $T_1$ excited states have attracted considerable attention due to their potential applications in optoelectronics. Amongst these…

Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…

Engineering the position of the lowest triplet state (T1) relative to the first excited singlet state (S1) is of great importance in improving the efficiencies of organic light emitting diodes and organic photovoltaic cells. We have carried…

We analyse theoretically the possibilities of contactless control of in-gap states formed by a pair of electrons confined in a triangular quantum ring. The in-gap states are corner-localized states associated with two electrons occupying…