Results 171 to 180 of about 114,906 (245)

Computational analysis and biological investigation of cellulose acetate: PED, HOMO–LUMO, MEP and molecular docking

Computational analyses are useful for predicting the interactions of compounds with other polymeric and biological materials. The optimized geometry, potential energy distribution (PED), HOMO–LUMO (highest occupied molecular orbital- lowest unoccupied ...
Shahla Khalili, Saied Nouri Khorasani, Ebrahim Mehdipour, Parvaneh Shafieyoon   +3 more
core   +1 more source

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

Intermolecular Aggregation‐Induced Delayed Fluorescence Scintillators for Ultrahigh‐Resolution X‐Ray Imaging

Advanced Science, EarlyView.
An intermolecular AIDF strategy enables an organic X‐ray scintillator (OXST) that resists concentration quenching and efficiently utilizes singlet and triplet excitons. The AIDF emitter, embedded in a polysulfone matrix, yields bright, flexible, and transparent scintillation screens with ultralow detection limits and high spatial resolution, offering a
Jie Yuan, Ying Liu, Botao Zheng, Xu Zhao, Yongrong Wang, Peng Zhang, Yifei Liu, Jingxia Zheng, Ping Li, Jianwei Li, Shen Xu, Runfeng Chen, Ye Tao   +12 more
wiley   +1 more source

Accurate Prediction of HOMO-LUMO Gap Using DFT Functional and Application to Next-Generation Organic Telluro[n]Helicenes Materials. [PDF]

J Comput Chem
Kumar R, Kar R, Maity DK.
europepmc   +1 more source

Ultrathin Quasi‐2D Perovskite‐Organic Segregated‐Structure Coupling for High‐Performance Narrowband Photomultiplication Detectors

Advanced Science, EarlyView.
Quasi‐2D perovskite‐organic segregated‐structure coupling enables low‐power narrowband photomultiplication photodetectors with 110 nm perovskite layer. The optimal device achieves 1200% EQE and 1.82 × 1011 Jones D* at 3 V, offering a new strategy for miniaturized high‐selectivity optoelectronic sensing.
Hongfei Qu, Peng He, Xingchao Zhao, Yongchao Xie, Fulong Huang, Xiaoling Ma, Byung Hui Lee, Han Young Woo, Yumeng Shi, Zuliang Zhuo, Fujun Zhang, Xixiang Zhu   +11 more
wiley   +1 more source

The HOMO-LUMO Gap as Discriminator of Biotic from Abiotic Chemistries. [PDF]

Life (Basel)
Abrosimov R, Moosmann B.
europepmc   +1 more source

Electrostatic Potential Complementarity for Thickness‐Tolerant Cathode Interlayers in High‐Efficiency Organic and Tandem Solar Cells

Advanced Science, EarlyView.
Two model molecules — trimesic acid (TMA) and phloroglucinol (PG) — with opposite central electrostatic potential (ESP) distributions are employed to elucidate how molecular electrostatic interactions regulate the cathode interlayer (CIL) PDINN. Electrostatic potential complementarity is revealed as the intrinsic origin of thickness sensitivity in CILs,
Xiaoman Ding, Dana Mukasheva, Jiaxu Che, Guangye Zhang, Xiuze Hei, Haoran Lin, Jie Lv, Patrick Fong, Zhiwei Ren, Annie Ng, Mingjian Yuan, Hongyu Zhang, Gang Li, Hanlin Hu   +13 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

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

Synergistic Organic–Inorganic Interface Engineering for Stable Zinc Metal Anodes in Aqueous Batteries

Advanced Science, EarlyView.
A multifunctional mercaptosuccinic acid enables an ultrathin organic–inorganic SEI (Zn‐S‐RCOOH) that synergistically regulates interfacial water and accelerates Zn2+ transport. The optimized hydrogen‐bond environment and ZnS‐guided deposition suppress dendrites, corrosion, and by‐product formation, delivering ultrastable Zn cycling and high‐performance
Huaichong Sun, Yimin Chen, Jianwei Lu, Xiyuan Zhong, Zhihong Luo, Kaiwen Yang, Kun Luo, Aamir Shahzad, Muhammad Naveed Anjum, Weiwei Lei, Dan Liu, Aijing Ma   +11 more
wiley   +1 more source