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JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 02/2020, Volume 124, Issue 8, pp. 1535 - 1553
Emitters showing thermally activated delayed fluorescence (TADF) in electroluminescent devices rely on efficient reverse intersystem crossing (rISC) arising... 
LIGHT-EMITTING-DIODES | MOLECULAR DESIGN | SINGLET-TRIPLET GAP | PHOSPHORESCENCE | LUMINESCENCE | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | TRANSITION ENERGIES | CHEMISTRY, PHYSICAL | RELIABLE PREDICTION | EMISSION | EMITTERS
Journal Article
Chemistry Letters, ISSN 0366-7022, 10/2018, Volume 47, Issue 10, pp. 1311 - 1313
The transition of the near-infrared (NIR) region from singlet to triplet excited states (S–T transition) is effective to ensure wideband photosensitization.... 
SENSITIZED SOLAR-CELLS | Singlet-triplet transition | ABSORBERS | CHEMISTRY, MULTIDISCIPLINARY | NIR photoenergy conversion | Ruthenium complex | TIO2 | Solar cells | Photoelectricity | Broadband | Photovoltaic cells | Conversion
Journal Article
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2016, Volume 12, Issue 9, pp. 4274 - 4283
Journal Article
Chemistry Letters, ISSN 0366-7022, 2018, Volume 47, Issue 10, pp. 1311 - 1313
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 05/2014, Volume 118, Issue 20, pp. 3663 - 3677
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2016, Volume 120, Issue 43, pp. 8750 - 8760
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2006, Volume 8, Issue 14, pp. 1645 - 1659
The magnetic interactions in organic diradicals, dinuclear inorganic complexes and ionic solids are presented from a unified point of view. Effective... 
EXCHANGE INTERACTIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SINGLET-TRIPLET SEPARATION | AB-INITIO CALCULATIONS | CHEMISTRY, PHYSICAL | DENSITY-FUNCTIONAL THEORY | 2ND-ORDER PERTURBATION-THEORY | NI-DOPED MGO | TRANSITION-METAL MONOXIDES | BROKEN SYMMETRY APPROACH | IRON-SULFUR CLUSTERS | TOP PAIR DENSITY
Journal Article
Angewandte Chemie International Edition in English, ISSN 0570-0833, 11/1997, Volume 36, Issue 20, pp. 2162 - 2187
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 2005, Volume 61, Issue 6, pp. 1105 - 1112
The singlet–triplet transition moments are calculated for the NH radical by multiconfiguration self-consistent field (MCSCF) method with a quadratic response... 
Singlet–triplet transitions | Imidogen radical | Intensity | Singlet-triplet transitions | STATES | AB-INITIO CALCULATIONS | singlet-triplet transitions | imidogen radical | ELECTRONIC G-FACTORS | RADIATIVE LIFETIME | FORBIDDEN | intensity | DIATOMIC-MOLECULES | SPECTROSCOPY | NH | RESPONSE THEORY | EMISSION | Free Radicals - chemistry | Molecular Structure | Imides - chemistry
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2010, Volume 133, Issue 13, pp. 134106 - 134106-8
We have developed the uncoupled version of multireference Mukherjee's coupled cluster method with connected triexcitations. The method has been implemented in... 
BRILLOUIN-WIGNER | CONTINUOUS TRANSITION | CONFIGURATION-INTERACTION | MODEL SYSTEMS | MOLECULAR APPLICATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SINGLET-TRIPLET SEPARATION | SIZE-EXTENSIVITY CORRECTION | HILBERT-SPACE | GROUND-STATES | SCHRODINGER PERTURBATION-THEORY
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2002, Volume 116, Issue 7, pp. 2728 - 2747
Accurate estimates of the magnetic coupling in binuclear complexes can be obtained from ab initio configuration interaction (CI) calculations using the... 
EXCHANGE INTERACTIONS | TRANSITION-METAL DIMERS | SINGLET-TRIPLET GAP | MODEL POTENTIAL METHOD | CONFIGURATION-INTERACTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | BASIS-SETS | DENSITY-FUNCTIONAL THEORY | 2ND-ORDER PERTURBATION-THEORY | AB-INITIO DETERMINATION | COMPLETE ACTIVE SPACE
Journal Article
Semiconductors, ISSN 1063-7826, 9/2019, Volume 53, Issue 9, pp. 1229 - 1233
The spectra and spin structure of the states of two interacting electrons localized in a double quantum dot in a two-dimensional topological insulator with... 
singlet-triplet transition | topological insulators | quantum dot | Physics, general | spin-orbit interaction | Physics | Magnetism, Magnetic Materials | PHYSICS, CONDENSED MATTER | Electrons
Journal Article
Journal Article