Results 151 to 160 of about 764,877 (372)

MOLECULAR STRUCTURE INVESTIGATION OF Z-3N(2-ETHOXYPHENYL)-2-N'(2-ETHOXYPHENYL)-IMINO-THIAZOLIDIN-4-ONE BY AB INITIO, DFT AND X-RAY DIFFRACTION METHODS [PDF]

, 2015
Manel Boulakoud, Khaled Toubal, Salem Yahiaoui, Abdelkader Chouaıh, Giuseppe Chita, Ayada Djafri, Fodil Hamzaoui, © Boulakoud, S Saeed, N Rachid, P Jones, R Hussain, M Bhatti, T Shokol, N Gorbulenko, A Turov, V Khilya, J Akhtar, S Hameed, N Al-Mosondi, K Khan, Heteroatom, V Jamode, H Chandak, P Bhagat, S Joshi, A Manikpuri, D Khare, D Haydon, I Collins, L Czapleurski, V Smokal, B Derkowska, R Czaplicki, O Krupka, A Kolendo, B Sahraoui, V Smokal, A Kolendo, B Derkowska, R Czaplicki, O Krupka, B Sahraoui, N Benhalima, K Toubal, A Chouaih, G Chita, S Maggi, A Djafri, F Hamzaoui, L Farrugia, R Stewart, E Davidson, W Simpson, A Becke, G Rauhut, P Pulay, H Cohen, C Roothaan, R Fletcher, M Powell   +60 more
openalex   +1 more source

Defect Analysis of the β– to γ–Ga2O3 Phase Transition

Advanced Functional Materials, EarlyView.
The role of defects at all the relevant stages of the β$\beta$‐ to γ$\gamma$‐Ga2O3 polymorph transition is investigated using a multi method approach. The positron annihilation spectroscopy based results show that the defect density decreases after the transition, and that changes in defect configuration within the γ phase occur with increasing ...
Umutcan Bektas, Maciej O. Liedke, Huan Liu, Fabian Ganss, Maik Butterling, Nico Klingner, René Hübner, Ilja Makkonen, Andreas Wagner, Gregor Hlawacek   +9 more
wiley   +1 more source

Hypervalent iodine-mediated cyclization of bishomoallylamides to prolinols

Beilstein Journal of Organic Chemistry
A change in mechanism was observed in the hypervalent iodine-mediated cyclization of N-alkenylamides when the carbon chain between the alkene and the amide increased from two to three atoms.
Smaher E. Butt, Konrad Kepski, Jean-Marc Sotiropoulos, Wesley J. Moran   +3 more
doaj   +1 more source

Modulating Electrochemical CO2 Reduction Pathways via Interfacial Electric Field

Advanced Functional Materials, EarlyView.
Engineering interfacial electric fields in Cu/ITO electrodes enables precise control of CO2 reduction pathways. Charge transfer from Cu to ITO generates positively charged Cu species that steer selectivity from ethylene toward methane. This work demonstrates how interfacial electric‐field modulation can direct reaction intermediates and transform ...
Mahdi Salehi, Zhengyuan Gao, Sai Phani Kumar Vangala, Amirhossein Farzi, Hamed Heidarpour, Morgan McKee, Nikolay Kornienko, Ali Seifitokaldani   +7 more
wiley   +1 more source

CO2 Reduction on Copper‐Nitrogen‐Doped Carbon Catalysts Tuned by Pulsed Potential Electrolysis: Effect of Pulse Potential

Advanced Functional Materials, EarlyView.
This study demonstrates that pulsed potential electrolysis significantly improves CO2 reduction performance on copper‐nitrogen doped carbon electrodes. The formation of cationic copper sites and metallic clusters as a function of applied intermittent potential leads to notable selectivity changes compared to potentiostatic reduction.
Dorottya Hursán, Janis Timoshenko, Andrea Martini, Hyo Sang Jeon, Eduardo Ortega, Martina Rüscher, Arno Bergmann, Aram Yoon, Uta Hejral, Antonia Herzog, Clara Rettenmaier, Felix T. Haase, Philipp Grosse, Beatriz Roldan Cuenya   +13 more
wiley   +1 more source

DFT Study on the Mechanism of Iron-Catalyzed Diazocarbonylation [PDF]

, 2020
Tímea R. Kégl, László Kollár, Tamás Kégl   +2 more
openalex   +1 more source

Fast‐Responding O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76)

Advanced Functional Materials, EarlyView.
Luminescent MOF‐76 materials based on Eu(III) and mixed Eu(III)/Y(III) show rapid and reversible changes in emission intensity in response to O2 with very short response times. The effect is based on triplet quenching of the linker ligands that act as photosensitizers. Average emission lifetimes of a few milliseconds turn out to be mostly unaffected by
Zhenyu Zhao, Christian Weinberger, Jakob Steube, Matthias Bauer, Martin Brehm, Michael Tiemann   +5 more
wiley   +1 more source

Hydrogen Adsorption on Mg-DFT Zeolite Cluster: A Density Functional Theory Study

Journal of Innovative Science and Engineering, 2017
Hydrogen molecule adsorption has been investigated on additional framework of Mg atom in DFT type zeolite by way of Density Functional Theory. The electronegativity, HOMO and LUMO energies chemical hardness, chemical potential, adsorption enthalpy and ...
Mehmet Ferdi FELLAH
doaj  

Magnetic‐Field Dependent VB− Spin Decoherence in Hexagonal Boron Nitrides: A First‐Principles Study

Advanced Functional Materials, EarlyView.
This study investigates the decoherence of the VB− defect in h‐BN under external magnetic fields using first‐principles quantum many‐body simulations. A transition boundary distinguishing distinct decoherence regimes is identified, with its dependence on isotopic composition.
Jaewook Lee, Hyeonsu Kim, Huijin Park, Hosung Seo   +3 more
wiley   +1 more source

Understanding Decoherence of the Boron Vacancy Center in Hexagonal Boron Nitride

Advanced Functional Materials, EarlyView.
State‐of‐the‐art computations unravel the intricate decoherence dynamics of the boron vacancy center in hexagonal boron nitride across magnetic fields from 0 to 3 T. Five distinct regimes emerge, dominated by nuclear spin interactions, revealing optimal coherence times of 1–20 µs in the 180–350 mT range for isotopically pure samples.
András Tárkányi, Viktor Ivády
wiley   +1 more source