Results 131 to 140 of about 89,778 (250)

Luminescence Dynamics of Alq₃-Based Multilayer Structures in Terms of HOMO and LUMO Energy Discontinuity

, 1999
Optical properties of organic multilayer structures with type-I and type-II energy lineups with respect to the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy levels were investigated and compared.
Shigeo Fujita, Shizuo Fujita, Mitsuru Asano, Tadahiro Nakazawa   +3 more
core   +1 more source

Understanding Interfacial Photoswitching Mechanisms in Atomically‐Thin TMD‐Spiropyran Hybrids

Advanced Materials Technologies, EarlyView.
Photochromic molecules can effectively modulate the optoelectronic properties of atomically thin transition metal dichalcogenide semiconductors. Spiropyran that switches its chemical configuration upon alternating UV and visible irradiation enables light‐programmable optoelectronic devices.
Sewon Park, Jaehoon Ji, Michael Brophy, John Audi, Jean Rouillon, Carlos Benitez‐Martin, Joakim Andréasson, Jeong Ho You, Jong Hyun Choi   +8 more
wiley   +1 more source

Geometries, Electronic Structures, Bonding Properties, and Stability Strategy of Endohedral Metallofullerenes TM@C₂₈ (TM = Sc⁻, Y⁻, La⁻, Ti, Zr, Hf, V⁺, Nb⁺, Ta⁺)

Inorganics
We performed quantum chemical calculations on the geometries, electronic structures, bonding properties, and stability strategy of endohedral metallofullerenes TM@C28 (TM = Sc−, Y−, La−, Ti, Zr, Hf, V+, Nb+, Ta+). Our calculations revealed that there are
Dong Liu, Yuan Shui, Tao Yang
doaj   +1 more source

Exploring the Synergy of Combining BINAP and tCzBN Motifs Within Multi‐Resonant TADF Emitters to Enhance OLED Performance

Advanced Optical Materials, EarlyView.
This work presents two MR‐TADF emitters, BINAP‐BN1 and BINAP‐BN2, based on a BINAP core and differing numbers of tCzBN units. Both emitters show similar solution photophysics, but distinct behavior in doped films, where BINAP‐BN1 exhibits higher photoluminescence quantum yield and suppressed aggregation‐induced emission broadening compared to BINAP‐BN2.
John Marques dos Santos, Debasish Barman, Rangani Wathsala Weerasinghe, Tomas Matulaitis, David B. Cordes, Aidan P. McKay, Youichi Tsuchiya, Chihaya Adachi, Eli Zysman‐Colman   +8 more
wiley   +1 more source

Mitigating Efficiency Roll‐Off in Phosphor‐Sensitized Fluorescence OLEDs via Molecular Polarity‐Based Benzofuropyridine Host Engineering

Advanced Optical Materials, EarlyView.
Positional isomerism in dibenzofuran‐based n‐type hosts modulates molecular polarity, charge‐transport balance, and emissive‐layer packing. The higher‐polarity BFPDB‐2 host facilitates efficient energy funneling, reduced aggregation, and preferential dipole orientation, leading to phosphor‐sensitized fluorescence OLEDs with enhanced external quantum ...
Nargis Ali, Xuyao Song, Yun‐Hi Kim, Min Chul Suh   +3 more
wiley   +1 more source

Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals

, 2016
Machine learning algorithms were explored for the fast estimation of HOMO and LUMO orbital energies calculated by DFT B3LYP, on the basis of molecular descriptors exclusively based on connectivity.
Qingyou Zhang (599747), Diogo A. R. S. Latino (523119), Joao Aires-de-Sousa (1925989), Chengcheng Wu (1666816), Kaixia Xiao (3608270), Florbela Pereira (1926001)   +5 more
core   +1 more source

Naphthyridine‐Based Donor–Acceptor Boron Difluoride Complexes Targeting Red Emission in Organic Light‐Emitting Diodes

Advanced Optical Materials, EarlyView.
Four donor–acceptor boron difluoride complexes based on triphenylamine donor and a naphthyridine acceptor units were synthesized, studied, and applied as OLED emitters. They exhibit pronounced intramolecular charge transfer character, balanced charge transport properties, and tunable emission. Near‐unity PLQYs are achieved for selected compounds, while
Omar Lahna, Stepan Kutsiy, Dmytro Volyniuk, Roman Luboradzki, Elina Andresen, Ute Resch‐Genger, Juozas V. Grazulevicius, Pavlo Stakhira, Mykhaylo A. Potopnyk   +8 more
wiley   +1 more source

Mg-MOF-74: A novel material for adsorption and detection of toxic gases

AIP Advances
This study investigated the adsorption characteristics of toxic gases such as CO, H2S, SO2, NH3, and NOx (x = 1,2) on Mg-MOF-74 using the framework of density functional theory as implemented in the Gaussian-09 and Quantum ESPRESSO suites of the programs.
Dipak Adhikari, Ravi Karki, Kapil Adhikari, Nurapati Pantha   +3 more
doaj   +1 more source

A Proline‐Integrated Donor–Acceptor Fluorophore: Water‐Vapor‐Responsive Mechanochromic Luminescence and Latent Fingerprint Visualization

Advanced Optical Materials, EarlyView.
A proline‐integrated donor–acceptor fluorophore enables multifunctional luminescence through rational molecular design. Water‐vapor‐responsive mechanochromic luminescence (MCL) with circularly polarized luminescence (CPL) switching and efficient visualization of latent fingerprints (LFPs) are realized from this single small organic molecule.
Hao Chen, Kazuki Kato, Yoshitane Imai, Suguru Ito   +3 more
wiley   +1 more source

Plots of HOMO and LUMO of most active compound 1 along with potent hits KM09155, HTS00581, HTS05891 and Compound1192.

, 2013
Plots of HOMO and LUMO of most active compound 1 along with potent hits KM09155, HTS00581, HTS05891 and Compound1192.
Songmi Kim (131671), Venkatesh Arulalapperumal (117278), Mahreen Arooj (286338), Sugunadevi Sakkiah (286337), Keun Woo Lee (117280)   +4 more
core   +1 more source