X
Search Filters
Format Format
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
chemistry, physical (136) 136
physics, atomic, molecular & chemical (105) 105
chemistry, multidisciplinary (79) 79
singlet-triplet gap (58) 58
chemistry (54) 54
singlet-triplet gaps (53) 53
ab-initio (43) 43
spectroscopy (40) 40
electronic-structure (37) 37
materials science, multidisciplinary (35) 35
density-functional theory (33) 33
singlet-triplet splittings (31) 31
singlet-triplet transitions (31) 31
analysis (30) 30
light-emitting-diodes (29) 29
physics, condensed matter (27) 27
singlet-triplet transition (27) 27
chemistry, organic (22) 22
physics (22) 22
spectra (22) 22
substituted carbenes (22) 22
fluorescence (21) 21
ground-state (21) 21
index medicus (20) 20
nanoscience & nanotechnology (20) 20
research (20) 20
emission (19) 19
excited-states (19) 19
physics, applied (19) 19
physics, multidisciplinary (19) 19
singlet triplet gaps (19) 19
basis-sets (18) 18
chemistry, inorganic & nuclear (18) 18
organic chemistry (18) 18
p-benzyne (18) 18
2nd-order perturbation-theory (17) 17
carbenes (17) 17
configuration-interaction (16) 16
laser-induced fluorescence (16) 16
physical chemistry (16) 16
singlet-triplet separation (16) 16
singlet-triplet splitting (16) 16
density functional theory (15) 15
emitters (15) 15
crystal-structure (14) 14
density (14) 14
energy (14) 14
gas-phase (14) 14
molecules (14) 14
state (14) 14
states (14) 14
density functionals (13) 13
gaussian-basis sets (13) 13
radicals (13) 13
theoretical and computational chemistry (13) 13
thermally activated delayed fluorescence (13) 13
transition (13) 13
biochemistry & molecular biology (12) 12
chemical properties (12) 12
complexes (12) 12
reactivity (12) 12
energy differences (11) 11
exchange (11) 11
photoelectron-spectroscopy (11) 11
singlet-triplet energy gap (11) 11
spin-orbit coupling (11) 11
usage (11) 11
activated delayed fluorescence (10) 10
condensed matter (10) 10
elektron (10) 10
inorganic chemistry (10) 10
luminescence (10) 10
mechanism (10) 10
perturbation-theory (10) 10
singlet-triplet (10) 10
dft (9) 9
electroluminescence (9) 9
mathematical analysis (9) 9
molecular-orbital methods (9) 9
phosphorescence (9) 9
potential-energy surfaces (9) 9
singlet–triplet transition (9) 9
biophysics (8) 8
charge-transfer (8) 8
chemical sciences (8) 8
chemistry/food science, general (8) 8
computer science, interdisciplinary applications (8) 8
coupled-cluster (8) 8
coupled-cluster theory (8) 8
design (8) 8
devices (8) 8
efficiency (8) 8
electrons (8) 8
energies (8) 8
energy gap (8) 8
hydrogen abstraction reactions (8) 8
iron-sulfur clusters (8) 8
molecular design (8) 8
organic emitters (8) 8
photochemistry (8) 8
more...
Language Language
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Organic Electronics, ISSN 1566-1199, 03/2020, Volume 78, p. 105595
The insight into understanding the effect of acceptor moieties with phenoxazine (PXD) donor and bridging phenyl (Ph) spacer on structural and electronic... 
Thermally activated delayed fluorescence | Spin-orbit coupling | Emission energy | ES-T | ORGANIC EMITTERS | SINGLET-TRIPLET GAP | ENERGY | PHYSICS, APPLIED | MECHANISM | BLUE | MATERIALS SCIENCE, MULTIDISCIPLINARY | TADF | PHOSPHORESCENCE | IMPACT | Delta | EFFICIENCY
Journal Article
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
Molecules (Basel, Switzerland), ISSN 1420-3049, 02/2020, Volume 25, Issue 4, p. 1006
In this paper we describe the mechanism of light emission through thermally activated delayed fluorescence (TADF)-a process able to ideally achieve 100%... 
Molecular structure | Fluorescence | Energy harvesting | Light elements | Emissions | Energy loss | Organic chemistry | Light emission | Excitons | Energy | Technology | Energy dissipation | Energy conservation | Energy conversion | Computer applications | Organic light emitting diodes | Phosphorescence | Emitters | excited-states energy conversion | tadf | oleds | td-dft | singlet–triplet energy gap
Journal Article
Molecular Physics, ISSN 0026-8976, 02/2020, Volume 118, Issue 4, p. 1615144
Singlet-paired coupled cluster doubles (CCD0) is a modification of symmetry-adapted coupled cluster doubles (CCD) that simplifies the doubles excitation... 
singlet-triplet splittings | Electron correlation | coupled-cluster theory | density functional theory | barrier heights | Clusters | Density functional theory | Correlation
Journal Article
Journal of Physical Organic Chemistry, ISSN 0894-3230, 02/2020, Volume 33, Issue 2, p. n/a
Effects of fused aromatic rings are probed on the stability of 42 novel singlet (s) and triplet (t) Hammick carbenes at density functional theory (DFT).... 
ΔΕHOMO‐LUMO | Hammick carbene | ΔΕs‐t | stability | Delta Epsilon(s-t) | MOLECULAR-ORBITAL METHODS | STABLE CARBENES | AB-INITIO | COMPLEXES | REACTIVITY | CHEMISTRY, ORGANIC | CHEMISTRY, PHYSICAL | AROMATICITY | DOUBLE-BONDS | SINGLET-TRIPLET GAPS | BASIS-SETS | Delta Epsilon(HOMO-LUMO) | ELECTRONIC-STRUCTURE
Journal Article
Advanced Theory and Simulations, ISSN 2513-0390, 02/2020, Volume 3, Issue 2, pp. 1900185 - n/a
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 01/2020, Volume 152, Issue 3, p. 034103
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 01/2020, Volume 16, Issue 1, pp. 164 - 178
Journal Article
by Ye, JT and Wang, HQ and Zhang, Y and Qiu, YQ
JOURNAL OF PHYSICAL CHEMISTRY C, ISSN 1932-7447, 01/2020, Volume 124, Issue 1, pp. 921 - 931
The nonlinear optical (NLO) and thermally activated delayed fluorescence (TADF) properties of organic push-pull materials consisting of pi-conjugated... 
ORGANIC EMITTERS | SINGLET-TRIPLET GAP | POLARIZABILITIES | IMPACT | DIELECTRIC-CONSTANT | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | 2ND HYPERPOLARIZABILITIES | ENERGIES | DERIVATIVES
Journal Article
MOLECULES, ISSN 1420-3049, 12/2019, Volume 24, Issue 23, p. 4249
The structural stability and photoabsorption properties of Ni(II)-based metal-organic complexes with octahedral coordination having different planar ligand... 
spin-orbit coupling | BIOCHEMISTRY & MOLECULAR BIOLOGY | metal-ligand octahedral coordination | STATE RELAXATION | CHEMISTRY, MULTIDISCIPLINARY | SOLID-STATE | SINGLET | intersystem crossing | METAL COMPLEX | singlet-triplet spin transition | DYNAMICS | CROSSOVER | DENSITY-FUNCTIONAL THEORY | ENERGIES | CHARGE | TD-DFT | DEACTIVATION | td-dft
Journal Article
SCIENTIFIC REPORTS, ISSN 2045-2322, 08/2019, Volume 9, Issue 1, pp. 12139 - 12
It remains rather difficult for traditional computational methods to reliably predict the properties of nanosystems, especially for those possessing pronounced... 
TRANSPORT | CLUSTERS | ANALOGS | POLYCYCLIC AROMATIC-HYDROCARBONS | RADICAL CHARACTER | MULTIDISCIPLINARY SCIENCES | SINGLET-TRIPLET GAPS | AB-INITIO | GRAPHENE | NANOTUBES | BALANCE | Boron | Computer applications
Journal Article
International Journal of Chemical Kinetics, ISSN 0538-8066, 09/2019, Volume 51, Issue 9, pp. 657 - 668
Attaining long‐lived charge‐transfer (CT) states is of the utmost importance for energy science, photocatalysis, and materials engineering. When charge... 
singlet‐triplet mixing | charge recombination | electrets | charge separation | electronic coupling | charge transfer | PHOTOINDUCED ELECTRON-TRANSFER | CHEMISTRY, PHYSICAL | DIPOLE | SINGLET | TRIPLET-STATE FORMATION | singlet-triplet mixing | MOMENTS | PAIRS
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 OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 07/2019, Volume 123, Issue 27, pp. 5734 - 5740
We performed nonadiabatic quantum wave packet dynamics calculations to simulate the photodetachment spectrum of the GeH2- (B-2(1)) anion. We developed the (4 x... 
VIBRATION ENERGY-LEVELS | CHEMICAL-REACTIONS | SPIN | CORRELATED MOLECULAR CALCULATIONS | SINGLET-TRIPLET GAPS | SCHRODINGER-EQUATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REACTIVITY | CHEMISTRY, PHYSICAL | ELECTRON-AFFINITIES | TRANSITION-STATE | GAUSSIAN-BASIS SETS
Journal Article
New Journal of Chemistry, ISSN 1144-0546, 2019, Volume 43, Issue 24, pp. 9439 - 9452
Polyarylpyrazolines (PPB, PPA, PPT, PPBt) containing various aryl substituents emit light in a broad color range from orange to blue, making them suitable for... 
LIGHT-EMITTING-DIODES | SINGLET-TRIPLET GAP | LUMINESCENT MATERIALS | CONJUGATED POLYMERS | AGGREGATION-INDUCED EMISSION | CHROMOPHORES | ACTIVATED DELAYED FLUORESCENCE | EFFICIENT | CHEMISTRY, MULTIDISCIPLINARY | INTRAMOLECULAR CHARGE-TRANSFER | SOLID-STATE
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 06/2019, Volume 40, Issue 16, pp. 1578 - 1585
Issue concerning accurate prediction of the reverse intersystem crossing rate (kRISC) is critical for developing novel efficient thermally activated delayed... 
thermally activated delayed fluorescence | singlet‐triplet energy difference | theoretical design | spin–orbit coupling | excited state | singlet-triplet energy difference | BORON COMPLEXES