Results 231 to 240 of about 515,767 (328)

Rational Fine‐Tuning of MOF Pore Metrics: Enhanced SO2 Capture and Sensing with Optimal Multi‐Site Interactions

Advanced Functional Materials, EarlyView.
A pore tuning strategy to amplify the multi‐site MOF‐SO2 interactions is proposed to achieve an enhanced trace SO2 capture and chemiresistive sensing in highly stable isostructural DMOFs by annelating benzene rings. This work provides a facile strategy to achieve tailor‐made stable MOF materials for specific multifunctional applications.
Shanghua Xing, Abdulrahman Mohabbat, István Boldog, Jens Möllmer, Marcus Lange, Yulyan Haiduk, Tobias Heinen, Vladimir Pankov, Oliver Weingart, Christoph Janiak   +9 more
wiley   +1 more source

Noninvasive Impedance Analysis During S-ICD Insertion Provides Justification for Defibrillation Based Testing Deferment. [PDF]

Pacing Clin Electrophysiol
Kontopidis AG, Czeisler MÉ, Yoo DH, Whittaker O, Pipilas DC, Mela T.   +5 more
europepmc   +1 more source

Proton abstraction ability of MgO: a DFT cluster model study of the role of surface geometry [PDF]

, 2003
María M. Branda, Patricia G. Belelli, Ricardo M. Ferullo, Norberto J. Castellani   +3 more
openalex   +1 more source

Beyond standard DFT

EPJ Web of Conferences, 2011
openaire   +3 more sources

Tailoring the Microstructure of B‐Cation Octahedra in Halide Double Perovskites for Efficient Selective CO2‐to‐CO Photoreduction

Advanced Functional Materials, EarlyView.
The thermodynamic obstacle of CO2‐to‐CO conversion over metal halide perovskite photocatalysts is addressed by modulating the local electronic structure. A 13‐fold improvement in selective CO2 photoreduction to CO is achieved, with ≈100% selectivity.
Chunhua Wang, Wenjing Shen, Zhirun Xie, Yannan Wang, Yang Ding, Ning Han, Michael K.H. Leung, Biao Liu, Zhi Zhu, Yun Hau Ng   +9 more
wiley   +1 more source

Structural elastic and thermodynamic properties of cubic CsCl type MgCa using ab initio approach. [PDF]

Sci Rep
Benmakhlouf A, Bioud N, Ghebouli MA, Fatmi M, Alshgari RA, Mohammad S, Sillanpää M.   +6 more
europepmc   +1 more source

Engineering Active CeO2/Fe3C Interfacial Sites to Generate High‐Charge‐Density Fe for Enhanced Oxygen Reduction Reaction Efficiency

Advanced Functional Materials, EarlyView.
A well‐modulated CeO2/Fe3C heterostructure is successfully constructed. The electron redistribution induced by CeO2 not only enhances the formation energy of Fe vacancies and hinders the dissolution of Fe but also reduces the energy barrier of the ORR.
Peng Wang, Yao Xu, Yan Li, Puyang Xie, Haitao Li, Yanhong Zhao, Yuhai Dou, Fengyu Li, Jian Liu   +8 more
wiley   +1 more source

Benchmark CCSD(T) and Density Functional Theory Calculations of Biologically Relevant Catecholic Systems. [PDF]

J Phys Chem B
Harle J, Cafiero M.
europepmc   +1 more source

Built‐In Electric Field in 2D/2D LDH/Antimonene Heterostructure to Induce Stable β‐NiOOH at Ultralow Potential for Cost‐Effective Water Electrolysis

Advanced Functional Materials, EarlyView.
In this paper, a built‐in electric field (BEF) strategy is proposed to fabricate NiFe‐LDH/antimonene heterostructure as bifunctional electrocatalysts for oxygen evolution reaction (OER) and hydrogen evolution reaction (HER). The formed BEF generates a local potential that reduces the potential for the formation of β‐NiOOH, thereby enabling ultra‐low ...
Jingkun Wang, Xiaoning Li, Haojie Liang, Chenxi Zhang, Huayun Du, Ying Sun, Hui Li, Hongge Pan, Yuying Hao, Min Zhao, Tianbao Li, Tianyi Ma   +11 more
wiley   +1 more source

Density functional theory calculations, vibration spectral analysis and molecular docking of the antimicrobial agent 6-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-{[2-(morpholin-4-yl)ethyl] sulfanyl}pyrimidin-4(3H)-one

Open Chemistry, 2018
Almutairi Maha S., Soumya S., Al-Wabli Reem I., Joe I. Hubert, Attia Mohamed I.   +4 more
doaj   +1 more source