Results 161 to 170 of about 114,906 (245)

Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks

Advanced Science, EarlyView.
A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu, Longfei Lv, Fan Zhang, Si Zhou, Weiwei Gao, Jijun Zhao   +5 more
wiley   +1 more source

Designing Diaryl Sulfide Electronic Properties: A Comprehensive DFT Guide to HOMO-LUMO Gaps and Reactivity Descriptors. [PDF]

ACS Omega
da Silva RS.
europepmc   +1 more source

Blue‐Emitting ZnSe(Te) Quantum Dots and Light‐Emitting Diodes

Advanced Science, EarlyView.
 . ABSTRACT Zn‐based quantum dots (QDs) have been regarded as the most promising Cd‐free candidates for blue‐emitting applications. ZnSe QDs exhibit an ultra‐narrow full width at half maximum (FWHM), high photoluminescence quantum yield (PLQY), and excellent environmental stability, making them ideal for blue‐violet emitters.
Lijin Wang, Aiwei Tang, Jingbi You
wiley   +1 more source

Determination of HOMO-LUMO Energy Levels of Carbon Dots via Electron Transfer Kinetics and Marcus Theory. [PDF]

Molecules
Yang M, Yu X, Yang Y, Shi H, He B, Li W, Zhang Y, Zhu L.   +7 more
europepmc   +1 more source

Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies. [PDF]

Heliyon, 2020
Rahuman MH, Muthu S, Raajaraman BR, Raja M, Umamahesvari H.   +4 more
europepmc   +1 more source

Advances and Perspectives in Graphene‐Based Quantum Dots Enabled Neuromorphic Devices

Advanced Science, EarlyView.
Graphene‐based QDs are zero‐dimensional carbon nanomaterials with pronounced quantum confinement and tunable electronic structures. Herein, we summarize their synthesis strategies and functionalization methods, and highlight their functional roles and operating mechanisms in devices, as well as recent advances in neuromorphic electronics. We anticipate
Yulin Zhen, Wei Zeng, Zherui Zhao, JiYu Zhao, Ziyan Huang, Zhuo Chen, Kui Zhou, Guanglong Ding, Su‐Ting Han, Ye Zhou   +9 more
wiley   +1 more source

Computational Study of C2-C10 Carbon Cluster Stability via HOMO-LUMO Gaps Analysis

The exploration of linear and cyclic carbon clusters has been a topic of widespread interest in recent years, particularly in materials discovery and nanotechnology.
James, Anna, Kaledin, Martina, Ross, Alexis R.   +2 more
core  

Sequential Ag doping of Au₂₅ ^- atomically precise nanoclusters induces alternating positive and negative shifts of the HOMO-LUMO gap. [PDF]

Chem Sci
Fagan JW, Syed N, Wen W, Hernández HM, Muñoz-Castro A, Johnson CJ.   +5 more
europepmc   +1 more source

PES, molecular structure, spectroscopic (FT-IR, FT-Raman), electronic (UV-Vis, HOMO-LUMO), quantum chemical and biological (docking) studies on a potent membrane permeable inhibitor: dibenzoxepine derivative. [PDF]

Heliyon, 2020
Sevvanthi S, Muthu S, Raja M, Aayisha S, Janani S.   +4 more
europepmc   +1 more source

Electronic‐State Polarization Engineering‐Regulated Fluorinated Covalent Organic Framework Nanocables for Fast Lithium‐Ion Storage

Advanced Science, EarlyView.
Electronic‐state polarization engineering is realized by constructing fluorinated COF nanocables on conductive CNTs scaffolds. The polar C─F units generate localized electric fields and strong ion‐dipole interactions, promoting Li+ adsorption and transport.
Kaifu Xu, Jianfei Shi, Yuting Qin, Di He, Chengyin Wang, Tianyi Wang   +5 more
wiley   +1 more source