Results 131 to 140 of about 202,648 (320)

Understanding β-Hydride Eliminations from Heteroatom Functional Groups [PDF]

, 2011
Using density functional theory, we investigated detailed aspects of the quintessential organometallic process, β-hydride elimination (BHE). In general, we find that most BHE processes from alkyl functional group β-atoms are facile, while BHE processes ...
Goddard, William A. III, Theofanis, Patrick L.   +1 more
core   +1 more source

Tunable Coordination Number in Non‐Metal‐Introduced Copper Catalysts Enables High‐Performance Electrochemical CO2 Reduction to C2 Products

Advanced Functional Materials, EarlyView.
Copper catalysts introduced with different non‐metallic elements regulating the coordination number of Cu are prepared by magnetron sputtering. Reducing the Cu coordination number enhances C─C coupling and boosts C2+ product selectivity, by lowering the energy barrier for the *CO → *CHO conversion step. The optimized Si‐doped Cu catalyst achieves a C2+
Xiaoye Du, Bo Gao, Yixuan Yang, Young In Jo, Dan Qian, Chunhui Xiao, Shujiang Ding, Zhongxiao Song, Ki Tae Nam   +8 more
wiley   +1 more source

Mechanisms of glycine formation in cold interstellar media: a theoretical study

Royal Society Open Science
The possibility of the formation of glycine (Gly) from fundamental gas molecules in cold interstellar media was studied using quantum chemical methods, transition state theory and microcanonical molecular dynamics simulations with surface hopping ...
Pannipa Panajapo, Parichart Suwannakham, Phorntep Promma, Kritsana Sagarik   +3 more
doaj   +1 more source

Backbone Heterojunction Photocatalysts for Efficient Sacrificial Hydrogen Production

Advanced Functional Materials, EarlyView.
Herein, a ‘single‐component’ organic semiconductor photocatalyst is presented in which a molecular donor is bonded to a polymer acceptor. The resultant material demonstrates exceptional photocatalytic activity for hydrogen evolution in aqueous triethylamine with an outstanding external quantum efficiency of 38% at 420 nm.
Richard J. Lyons, Rhys J. Bourhill, Ewan McQueen, Sam D. Harding, Krzysztof Pawlak, Thomas Fellowes, Harry W. Capps, Alexander J. Cowan, Andrew I. Cooper, Adrian M. Gardner, Martijn A. Zwijnenburg, Reiner Sebastian Sprick   +11 more
wiley   +1 more source

Ion‐Selective Microporous Membranes via One‐Step Copolymerization Enable High‐Performance Redox Flow Batteries

Advanced Functional Materials, EarlyView.
A scalable one‐step copolymerization strategy is developed to produce low‐cost microporous ion exchange membranes that boost both the efficiency and lifespan of flow batteries. When combined with organic electrolytes in aqueous systems, these membranes enable safe and cheap flow battery energy storage, supporting the widespread integration of renewable
Jiaye Liu, Chunchun Ye, Ying Ma, Rui Tan, Xiangwen Wang, Huiting Zhang, Peng Song, Quan‐Fu An   +7 more
wiley   +1 more source

The Influence of the Structure of Organochlorine Compounds on Their Decomposition Process in a Dielectric Barrier Discharge

Reactions
The decomposition efficiency of C2HCl3 and CHCl3 in a barrier discharge is very different, even though these compounds differ little in chemical composition. In both compounds, there are three chlorine atoms and one hydrogen atom.
Bogdan Ulejczyk
doaj   +1 more source

Smart, Bio‐Inspired Polymers and Bio‐Based Molecules Modified by Zwitterionic Motifs to Design Next‐Generation Materials for Medical Applications

Advanced Functional Materials, EarlyView.
Bio‐based and (semi‐)synthetic zwitterion‐modified novel materials and fully synthetic next‐generation alternatives show the importance of material design for different biomedical applications. The zwitterionic character affects the physiochemical behavior of the material and deepens the understanding of chemical interaction mechanisms within the ...
Theresa M. Lutz, Jonas De Breuck, Sahar Salehi, Meike N. Leiske   +3 more
wiley   +1 more source

PROTON TRANSFER AND LOW-BARRIER HYDROGEN BONDING: A SHIFTING VIBRATIONAL LANDSCAPE DICTATED BY LARGE AMPLITUDE TUNNELING [PDF]

, 2017
Zachary Vealey, Patrick H. Vaccaro, Lidor Foguel   +2 more
openalex   +1 more source

Functional Materials for Environmental Energy Harvesting in Smart Agriculture via Triboelectric Nanogenerators

Advanced Functional Materials, EarlyView.
This review explores functional and responsive materials for triboelectric nanogenerators (TENGs) in sustainable smart agriculture. It examines how particulate contamination and dirt affect charge transfer and efficiency. Environmental challenges and strategies to enhance durability and responsiveness are outlined, including active functional layers ...
Rafael R. A. Silva, Giulio Fatti, Emanuel Carlos, Guilherme Ferreira, Sumita Goswami, Suman Nandy, Luiz H. C. Mattoso, Elvira Fortunato, Caio G. Otoni, Rodrigo Martins   +9 more
wiley   +1 more source

Novel fungal metabolites as dual cholinesterase inhibitors: A computational approach for Alzheimer's disease therapy.

PLoS ONE
Alzheimer's disease (AD), a progressive neurodegenerative disorder, is a major global health concern, affecting millions worldwide, with its prevalence expected to triple by 2050.
Md Habib Ullah Masum, Syed Mohammad Lokman, Rehana Parvin, Md Shahidur Rahman, Erfanul Haq Chowdhury, Kazi Chamonara, Salma Chowdhury, Ahmad Abdullah Mahdeen, Mst Mitu Khatun   +8 more
doaj   +1 more source