Results 81 to 90 of about 27,503 (307)

Kinetic Study of Reactions between Nitrile Oxides with Simple Cycloalkynes with DFT Method [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 2019
In this study, reactions of the simple cycloalkynes with substituted Nitrile Oxides, by DFT method will be discussed. The investigation of the structural properties, theoretical thermodynamic and kinetic data, i.e., the activation free energies(DG*), the
Elahe Rajaeian
doaj  

Suppression of Photo‐Mediated Traps in Integrated Organic Photovoltaic–Photodetector Devices via N‐Type Self‐Assembly‐Driven Interfacial Engineering

Advanced Functional Materials, EarlyView.
Conventional unstable electron transport layers (ETLs) limit self‐powered organic sensors. This work resolves this by developing a n‐type self‐assembled monolayer (SAM), “3‐PAPh”. This SAM forms a chemically stable and structurally ordered interface that fundamentally suppresses defect formation.
Ohhyun Kwon, Jae Hoon Son, Tae Hyuk Kim, Gyeong Min Lee, Seunghyun Oh, Gayoung Ham, Min Jong Lee, Sang Heon Lee, Seon Joong Kim, Hyojung Cha, Han Young Woo, Jae Won Shim   +11 more
wiley   +1 more source

Ring and Linear Structures of CdTe Clusters

Quantum Reports
We report the results of an ab initio study of the linear and ring structures of cadmium telluride clusters [CdTe]n (CdnTen) n ≤ 10 within the generalized gradient approximation (GGA) and Purdue–Burke–Ernzerhof (PBE) parameterization with Hubbard ...
Andrii Kashuba, Ihor Semkiv, Myron Rudysh, Hryhorii Ilchuk, Pavlo Shchepanskyi   +4 more
doaj   +1 more source

On the HOMO-LUMO Separation in Fullerenes

Croatica Chemica Acta, 1993
The isumers uf a given fullerene C„ cuuld be divided into subsets, each characterized by two numbers, p and q. The former denotes the number of bonds shared by two fused pentagons and the latter denotes the number of vertices being common to the triplets of pentagons.
Babić, D., Graovac, A., Trinajstić, N.
openaire   +1 more source

Covalent Organic Frameworks for Photocatalytic CO2 Reduction: Metal Integration Principles, Strategies and Functions

Advanced Functional Materials, EarlyView.
Covalent organic frameworks (COFs) with metals have been recognized as versatile platforms for photocatalytic CO2 reduction (CO2PRR). Herein, an overview of metal integration strategies for COFs is systematically summarized. Regulatory mechanisms and structure–activity relationships between metal integration and COF‐based CO2PRR are emphasized.
Jie He, Minxian Zhang, Jinqiang Zhang, Hongqi Sun, Shaobin Wang, Xiaoguang Duan   +5 more
wiley   +1 more source

Facet‐Engineered S‐Scheme Heterostructure With Enhanced Active Sites for Efficient Photocatalytic Degradation of Organic Contaminants

Advanced Functional Materials, EarlyView.
The facet‐engineered ZnO/Zn3In2S6 heterostructure, dominated by {001} plane coupling, exposes abundant unsaturated Zn sites with elongated Zn─O bonds, directing photoexcited charge carriers along an S‐scheme pathway and suppressing recombination. Enhanced interfacial Zn adsorption toward bisphenol A and methylene blue further synergistically promotes ...
Yang Yang, Zisheng Du, Hongyuan Yang, Debabrata Bagchi, Ruotao Yang, Prashanth W. Menezes, Sugang Meng   +6 more
wiley   +1 more source

Acceptor Energy Offset Manages Ultrafast Recombination Dynamics in Donor-Acceptor Mixtures

EPJ Web of Conferences, 2013
We study charge recombination rates in blends of MEH-PPV and a comprehensive set of low molecular-weight fluorine-based acceptors, using visible-pump - IR-probe photoinduced absorption technique.
van Loosdrecht P. H. M., Perepichka I. F., Paraschuk D. Yu., Orekhova T. V., Parashchuk O. D., Pavelyev V. G., Pshenichnikov M. S.   +6 more
doaj   +1 more source

Localized High‐Concentration Electrolyte with Water‐Miscible Diluent Enables Stable Zinc Deposition and Long‐Life Aqueous Zinc Metal Batteries

Advanced Functional Materials, EarlyView.
A diisopropyl ether (DIPE)‐based, localized, high‐concentration electrolyte is developed to stabilize both electrodes in aqueous zinc batteries. By reducing water activity and promoting anion‐rich zinc‐ion solvation, it builds robust interphases at both the cathode and anode, ensuring uniform deposition, suppressed corrosion, and highly reversible ...
Yuxuan Wu, Ziwei Zhao, Yue Fei, Hao Zhang, Ge Li   +4 more
wiley   +1 more source

Bioinspired Polypeptide Dendrimer‐Modified Thin‐Film Composite Membranes for Selective Lithium‐Magnesium Separation with DFT Insights

Advanced Functional Materials, EarlyView.
We fabricated a biomimetic dendrimer‐modified thin‐film nanocomposite membrane with a coordination‐assisted ion‐selective interface. pH‐responsive polypeptide sites preferentially bind Mg2+ and promote Li+ permeation, as predicted by density functional theory calculations of metal‐ligand interactions.
Mehrasa Yassari, Seyedeh Fatemeh Seyedpour, Bamlak Setegne, Amir Aghaei, Behzad Ahvazi, Mostafa Dadashi Firouzjaei, Mark Elliott, Mohtada Sadrzadeh   +7 more
wiley   +1 more source

Comparative studies of two vegetal extracts from Stokesia laevis and Geranium pratense: polyphenol profile, cytotoxic effect and antiproliferative activity

Open Chemistry, 2020
The localization of frontier molecular orbitals (FMOs) for LUTEOLIN: HOMO (the highest occupied molecular orbital) and LUMO (the lowest unoccupied molecular orbital).
Pirvu Lucia, Neagu Georgeta, Terchescu Iulian, Albu Bujor, Stefaniu Amalia   +4 more
doaj   +1 more source