Results 171 to 180 of about 149,392 (288)

When Do Band Gap Calculations Agree with Experiments in Monolayer-Protected Cu₁₄ and Au₂₀ Atomically Precise Nanoclusters? A (TD)-DFT Comparison of HOMO-LUMO, Fundamental, Optical, and Electrochemical Energy Gaps. [PDF]

J Phys Chem C Nanomater Interfaces
Elhajj S, Sarkar A, Wang Y, Jin R, Hu G, Wang G, Gozem S.   +6 more
europepmc   +1 more source

Homo-lumo energy gap analysis of alkyl viologen with a positively charged aromatic ring

, 2010
In order to confirm the effects of positive charges of alkyl viologens (CnVCn, n = 3, 5, 7 and 9) with aromatic rings, the changes in the HOMO-LUMO energy gap have been studied using the cyclic-voltammetry, the UV-visible spectra, and the calculations of
H K Shin, S H Suh, Young Joo Kim, C H Kim, N S Lee   +4 more
core  

Engineering Ultrastable Intrinsic Radicals: Graphene Quantum Dots With NIR‐II Emission for Dynamic Deep‐Tissue Bioimaging

Advanced Science, EarlyView.
Stable radicals are attractive for photonic and quantum information technologies but are often limited by instability. We stabilize intrinsic radicals in graphene quantum dots via 2D polymerization of perylene derivatives, where bilayer defect confinement suppresses quenching (100–500 K).
Qin Xu, Yijie Hou, Bingzhe Wang, Tesen Zhang, Yupeng Liu, Shuaiqi Li, Maohua Chen, Guichuan Xing, Dongbo Guo, Songnan Qu   +9 more
wiley   +1 more source

ATL2 Recruits TRAK1 to Promote Mitochondrial Transport at ER–Mitochondria Contact Sites

Advanced Science, EarlyView.
ABSTRACT Mitochondrial transport and distribution are crucial for cellular homeostasis, yet whether and how they are regulated by endoplasmic reticulum (ER)–mitochondria contact sites remains unclear. Here, we demonstrate that the ER protein atlastin‐2 (ATL2) orchestrates mitochondrial transport and distribution by promoting assembly of the transport ...
Yiru Cheng, Peiyuan Chai, Xiayuhe Pei, Yiwen Chen, Xiaoshuai Huang, Bei Liu, Yiqian Wu, Junlin Teng, Pengli Zheng, Jianguo Chen   +9 more
wiley   +1 more source

Effect of Molecular Structure on the B3LYP-Computed HOMO-LUMO Gap: A Structure -Property Relationship Using Atomic Signatures. [PDF]

ACS Omega
Mohamed A, Visco DP, Breimaier K, Bastidas DM.   +3 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

The relationship between structure and excited-state properties in polyanilines from geminal-based methods. [PDF]

RSC Adv, 2023
Jahani S, Boguslawski K, Tecmer P.
europepmc   +1 more source

Architecture‐Engineered Semi‐Crystalline Microporous Polymer Membranes for Precise Molecular Separation

Advanced Science, EarlyView.
Guided by a Random Forest model, a π–π‐driven ordered stacking strategy deploys functionally distinct substructures to restrict chain segment motion and increase free volume, while preserving the intermolecular interactions that maintain structural integrity.
Zi‐Meng Xu, Hao Zhuo, Song‐Hui Zhi, Xiao‐Feng Zhong, Pan‐Pan Zhang, Si‐Yuan Yang, Wen‐Yong Yang, Guang‐Yong Shen, Ya‐Zhao Li, Yi Li, Ming Xue   +10 more
wiley   +1 more source

Retraction notice to "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" [Heliyon 6 (2020) e04976]. [PDF]

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

Trans Influence and Substituent Effects on the HOMO-LUMO Energy Gap and Stokes Shift in Ru Mono-Diimine Derivatives. [PDF]

J Mol Struct, 2019
AlAbbad S, Sardot T, Lekashvili O, Decato D, Lelj F, Alexander Ross JB, Rosenberg E.   +6 more
europepmc   +1 more source