Results 151 to 160 of about 114,906 (245)

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  

Do HOMO-LUMO Energy Levels and Band Gaps Provide Sufficient Understanding of Dye-Sensitizer Activity Trends for Water Purification? [PDF]

ACS Omega, 2020
De Lile JR, Kang SG, Son YA, Lee SG.
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

Polar Lattice‐Distorted Motifs Enable Synergy of Local Polarization/Dipole Fields for Concurrent Glyphosate Wastewater Remediation and CO Evolution

Advanced Science, EarlyView.
Photocatalytic treatment of glyphosate herbicide in agricultural wastewater is achieved through the cooperative effect of the local polarization field and dipole field mediated by lattice‐distorted carbon nitride. Glyphosate is completely degraded via selective C─P bond cleavage with a CO evolution rate of 1166 µmol g−1 h−1.
Daoping Chen, Huan Liu, Tengyu Liu, Jie Li, Qizhi Luo, Yan Zhang, Shengkun Li, Hu Li   +7 more
wiley   +1 more source

Highly Flexible and Conformable ZnO/FeGa Magnetoelectric Heterostructures for Skin wound Healing

Advanced Science, EarlyView.
The magnetic field‐induced electric field generated by a highly flexile ZnO(piezoelectric)/FeGa(magnetostrictive) magnetoelectric heterostructure embedded in the low Young's modulus elastomer PDMS has been used to stimulate the wound healing processes.
Filippos Perdikos, Laia Bagur, Cristina Vaca, Aritz Lafuente, Joaquin Llacer‐Wintle, Bojan Ambrožič, Christina Stefani, Minsoo Kim, Goran Dražić, Darja Lisjak, Jordi Sort, Xiang‐Zhong Chen, Maria Jose Esplandiu, Salvador Pané, Carme Nogués, Josep Nogués, Andreu Blanquer, Borja Sepúlveda   +17 more
wiley   +1 more source

Spectroscopic Characterizations and DFT Calculations of Olanzapine: Thermochemistry, HOMO-LUMO, FT-IR, MEP, and Hirshfeld Surface (HS) Analyses

Olanzapine (OZ) was investigated quantum chemically using the Density Functional Theory (DFT) approach, and its surface was analyzed spectrochemically. To obtain the optimized structure, which serves as the basis for all other calculations, the LanL2DZ ...
KEBİROĞLU, Mehmet Hanifi, AK, Fermin
core   +1 more source

Concerning the FERMO concept and Pearson's Hard and Soft acid-base principle

Journal of the Brazilian Chemical Society, 2006
The FERMO concept was successfully applied to the Pearson's Hard and Soft acid-base principle for four ambidentate ligands. Using an intuitive statement based on the HOMO-LUMO approach to the hardness and softness, the FERMO-LUMO gaps correctly describe ...
Silva Rodrigo R. da, Santos Joana M., Ramalho Teodorico C., Figueroa-Villar J. Daniel   +3 more
doaj  

DFT studies on vibrational and electronic spectra, HOMO-LUMO, MEP, HOMA, NBO and molecular docking analysis of benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate. [PDF]

J Mol Struct, 2020
Mumit MA, Pal TK, Alam MA, Islam MA, Paul S, Sheikh MC.   +5 more
europepmc   +1 more source

ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals

Advanced Science, EarlyView.
The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

A Computational Strategy for Identifying Self‐Assembling Food‐Derived Molecules for Antiparasitic Nanotherapy

Advanced Science, EarlyView.
An integrated computational screening strategy identified ursolic acid (UA) and 18β‐glycyrrhetinic acid (18βGA) as a self‐assembling food‐derived molecular pair. The resulting carrier‐free nanoparticles (UA‐18βGA) showed synergistic antiparasitic activity, reduced combined toxicity, and host‐protective anti‐inflammatory effects in zebrafish and murine ...
Shenye Qu, Ting Wang, Jietao Liu, Jiacheng Qin, Bin Yang, Yihang Liu, Pengfei Li, Gaoxue Wang, Fei Ling   +8 more
wiley   +1 more source