Results 141 to 150 of about 149,322 (236)

Probing Electrocatalyst Design for Product Selectivity in CO2 Reduction

Advanced Science, EarlyView.
Selective CO2 electroreduction is controlled by catalyst structure, dynamic surface reconstruction, adsorbate interactions, and reaction microenvironment. This review summarizes Cu‐ and non‐Cu‐based catalysts, single‐atom and molecular systems, degradation pathways, and operando/computational strategies for steering CO2RR toward hydrocarbons ...
Suvodeep Sen, Bapan Biswas, Apinya Ngoipala, Julia Wiktor, Ujjwal Pal, Shalini Singh   +5 more
wiley   +1 more source

Covalently Integrated Selenoviologen–N‐Heterocyclic Carbene–Pt Nanoparticles for Visible‐Light‐Driven Hydrogen Evolution

Advanced Science, EarlyView.
A covalently integrated single‐component photocatalyst is constructed by anchoring selenoviologen to platinum nanoparticles via robust N‐heterocyclic carbene ligands. The resulting Pt─C covalent bonds function dually as protective structural scaffolds and direct channels for ultrafast intramolecular electron transfer This precise interfacial ...
Wenxi He, Guoping Li, Chenjing Liu, Yu Liu, Yawen Li, Wenxin Wei, Hairui Lei, Ni Yan, Gang He   +8 more
wiley   +1 more source

Selected machine learning of HOMO-LUMO gaps with improved data-efficiency.

Mater Adv, 2022
Mazouin B, Schöpfer AA, von Lilienfeld OA.   +2 more
europepmc   +1 more source

Asymmetric Single‐Atom Catalysts Govern Diffusible and Non‐Diffusible Non‐Radical Pathways for Selective Degradation of Antibiotic Resistance Genes

Advanced Science, EarlyView.
Asymmetric single‐atom metal‐nitrogen‐carbon catalysts modulate the non‐radical pathway during peroxymonosulfate (PMS) activation. A fundamental contrast was revealed between diffusible singlet oxygen (1O2) and non‐diffusible electron‐transfer pathways (ETP) in antibiotic resistance gene (ARG) degradation.
Chen Gao, Jun Sun, Liang Zhang, Litao Lin, Zongfeng Wan, Bingcai Pan, Sheng Tang   +6 more
wiley   +1 more source

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

Visible‐Light‐Mediated Lewis Acid‐Catalyzed Diradical Hydrogen Atom Transfer Reaction of Enamides

Advanced Science, EarlyView.
The Lewis acid catalysis was crucial for the success of the DHAT reaction of enamides by lowering the energy of the triplet excited state and modulating the reactivity of the formed diradical intermediate in a carbon‐to‐carbon 1,5‐DHAT and consequent cyclization that allows the functionalization of C(sp3)−H bonds to construct a variety of novel β ...
Yao Huang, Baoyu Yang, Xiang Zhou, Israel Fernández, Kexue Xia, Yang Xiong   +5 more
wiley   +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  

Single–Atom Iron Sites Enable Enhanced Arsenic Removal From Water Through Synergistic Adsorption–Oxidation

Advanced Science, EarlyView.
Single–atom iron anchored on nitrogen–doped porous biochar exhibited ultra–efficient performance, exceptional environmental resilience, and integrated adsorption–oxidation functionality. The multifunctional architecture of the support and the unparalleled reactivity of single–atom iron underpinned the cooperative adsorption and oxidation of As(III ...
Tao Sun, Chao Wang, Shihang Wu, Xiaojia Zhou, Penggang Pei, Huijuan Yu, Yun Zhang, Qingqing Huang, Yuebing Sun   +8 more
wiley   +1 more source

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, Sheikh MC.   +6 more
europepmc   +1 more source

Innovative Test Strip‐Based Colorimetric Sensors Integrated With Affinity Chromatography: Acetylcholinesterase Inhibitor Screening Breakthrough in Lycium Barbarum Leaves

Advanced Science, EarlyView.
Schematic diagrams illustrating the breakthrough in the screening of AChE inhibitors from LBL, and the research process of the pharmacodynamics of the NCP are presented. ABSTRACT Current Alzheimer's drugs exhibit limited effectiveness, highlighting the necessity for multi‐target treatments.
Yuping Sa, Hui Yuan, Jingui Ma, Zhigang Yang, Mei Wang, Weibiao Wang, Lingling Yang, Fen Ma, Weiman Zhang, Gidion Wilson Mening'oo, Guoning Chen, Xueqin Ma   +11 more
wiley   +1 more source