Results 81 to 90 of about 53,220 (229)

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

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

Transient currents in a molecular photo-diode

, 2012
Light-induced charge transmission through a molecular junction (molecular diode) is studied in the framework of a HOMO-LUMO model and in using a kinetic description.
Hänggi, P., Leonov, V. O., May, V., Petrov, E. G.   +3 more
core   +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

Structural origins of electronic conduction in amorphous copper-doped alumina

, 2019
We perform an {\it ab initio} modeling of amorphous copper-doped alumina (a-Al$_2$O$_3$:Cu), a prospective memory material based on resistance switching, and study the structural origin of electronic conduction in this material.
Drabold, D. A., Kozicki, M. N., Prasai, K., Subedi, K. N.   +3 more
core   +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

Electronic and optical properties of families of polycyclic aromatic hydrocarbons: a systematic (time-dependent) density functional theory study

, 2011
Homologous classes of Polycyclic Aromatic Hydrocarbons (PAHs) in their crystalline state are among the most promising materials for organic opto-electronics.
A. Mattoni, Anthony, Anthony, Bauernschmitt, Becke, Brédas, Cai, Cappellini, Casida, Castro, Cave, Curl, De Angelis, Deleuze, Dessent, Devos, Dierksen, Dreizler, Dreuw, Dreuw, G. Cappellini, G. Malloci, G. Mulas, Godby, Grimme, Görling, Halik, Handy, Hirata, Hirata, Hirata, Huang, Iikura, Jacquemin, Jacquemin, Jacquemin, Jacquemin, Jiang, Jones, Kadantsev, Kamiya, Kan, Karabunarliev, Karak, Kato, Kato, Langhoff, Lee, Lunch, Maitra, Malloci, Malloci, Malloci, Mallory, Marques, Marques, Martin, Murphy, Nguyen, Niehaus, Parac, Perdew, Pope, Pérez-Jiménez, Rehwagen, Rienstra-Kiracofe, Sancho-García, Sancho-García, Sato, Shida, Shida, Shiyanovskaya, Sobolewski, Tawada, Tielens, Tielens, Tozer, Tozer, Tschurl, Valiev, Vosko, Wiberg, Wiberg, Wong, Wong, Yabana, Yoo   +86 more
core   +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

New optimal control problems in density functional theory motivated by photovoltaics

, 2018
We present and study novel optimal control problems motivated by the search for photovoltaic materials with high power-conversion efficiency. The material must perform the first step: convert light (photons) into electronic excitations.
Friesecke, Gero, Kniely, Michael
core   +1 more source