Enhancing Transition Dipole Moments of Heterocyclic Semiconductors via Rational Nitrogen‐Substitution for Sensitive Near Infrared Detection
Sign Up to like & getrecommendations! Published in 2022 at "Advanced Materials"
DOI: 10.1002/adma.202201600
Abstract: Designing ultrastrong near‐infrared (NIR) absorbing organic semiconductors is a critical prerequisite for sensitive NIR thin film organic photodetectors (OPDs), especially in the region of beyond 900 nm, where the absorption coefficient of commercial single crystalline… read more here.
Keywords: enhancing transition; transition dipole; near infrared; dipole moments ... See more keywords
Simultaneous Determination of Transition Dipole Moment Orientation and Refractive Index in Morphologically Non‐Uniform Nanoscale Films
Sign Up to like & getrecommendations! Published in 2025 at "Advanced Optical Materials"
DOI: 10.1002/adom.202502019
Abstract: A high‐precision, single‐shot technique simultaneously quantifies the refractive index and transition dipole moment orientation in nanoscale emissive films using Fourier imaging microscopy. Direct capture of momentum‐space (k‐space) emission patterns in a polarization‐resolved setup enables characterization… read more here.
Keywords: dipole moment; refractive index; transition dipole; index ... See more keywords
Transition dipole coupling modeling of optical activity enhancements in macromolecular protein systems.
Sign Up to like & getrecommendations! Published in 2018 at "Chirality"
DOI: 10.1002/chir.22778
Abstract: The transition dipole coupling model allows to vary systematically many parameters, such as chromophore geometries and transition dipoles. We used it to explore conditions favorable to chirality enhancement observed in many experiments on protein amyloidal… read more here.
Keywords: coupling modeling; transition dipole; transition; dipole coupling ... See more keywords
Energy levels, transition dipole moment, transition probabilities and radiative lifetimes for low-lying electronic states of PN
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Quantitative Spectroscopy and Radiative Transfer"
DOI: 10.1016/j.jqsrt.2019.02.002
Abstract: Abstract The valence internally contracted multireference configuration-interaction (icMRCI) method is used to compute potential energy curves (PECs) of the X1Σ+, A1Π, C1Σ−, D1Δ, 21Π, a3Σ+, b3Π, d3Δ, e3Σ−, 23Δ, 23Σ−, 15Σ+ and 15Π states for… read more here.
Keywords: radiative lifetimes; einstein coefficients; dipole; energy ... See more keywords
Linear Response pCCD-Based Methods: LR-pCCD and LR-pCCD+S Approaches for the Efficient and Reliable Modeling of Excited State Properties.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.4c01017
Abstract: In this work, we derive working equations for the linear response pair coupled cluster doubles (LR-pCCD) ansatz and its extension to singles (S), LR-pCCD+S. These methods allow us to compute electronic excitation energies and transition… read more here.
Keywords: linear response; excited state; dipole moments; response ... See more keywords
Transition-Dipole Moments for Electronic Excitations in Strong Magnetic Fields Using Equation-of-Motion and Linear Response Coupled-Cluster Theory.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00242
Abstract: An implementation of transition-dipole moments at the equation-of-motion coupled-cluster singles-doubles (EOM-CCSD) and CCSD linear response (LR) levels of theory for the treatment of atoms and molecules in strong magnetic fields is presented. The presence of… read more here.
Keywords: dipole moments; transition dipole; response; transition ... See more keywords
Supramolecular Polymerization as a Tool to Reveal the Magnetic Transition Dipole Moment of Heptazines
Sign Up to like & getrecommendations! Published in 2024 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.4c02174
Abstract: Heptazine derivatives have attracted significant interest due to their small S1-T1 gap, which contributes to their unique electronic and optical properties. However, the nature of the lowest excited state remains ambiguous. In the present study,… read more here.
Keywords: heptazine; transition dipole; transition; dipole moment ... See more keywords
A C3-symmetric triple oxa[6]helicene with circularly polarized luminescence featuring parallel transition dipole moments.
Sign Up to like & getrecommendations! Published in 2022 at "Chemical communications"
DOI: 10.1039/d2cc04475g
Abstract: We present the synthesis and characterization of the first triple oxa[6]helicene with C3 symmetry. In contrast to the reported D3-symmetric triple oxa[7]helicene, the C3-symmetric analogue holds parallel electric and magnetic transition dipole moments and thus… read more here.
Keywords: transition dipole; triple oxa; oxa helicene; symmetric triple ... See more keywords
A first principles examination of phosphorescence
Sign Up to like & getrecommendations! Published in 2022 at "RSC Advances"
DOI: 10.1039/d2ra03447f
Abstract: This paper explores phosphorescence from a first principles standpoint, and examines the intricacies involved in calculating the spin-forbidden T1 → S0 transition dipole moment, to highlight that the mechanism is not as complicated to compute… read more here.
Keywords: dipole moment; transition dipole; state; phosphorescence ... See more keywords