On the question of the transformation of amino acids into aldimine N-oxides (nitrones): molecular electron density theory (MEDT) considerations [PDF]
Mikołaj Sadowski +2 more
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Reaction dynamics following electron capture of chlorofluorocarbon adsorbed on water cluster: A direct density functional theory molecular dynamics study [PDF]
, 2007 Hiroto Tachikawa, Shigeaki Abe
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Understanding the Reactivity of Trimethylsilyldiazoalkanes Participating in [3+2] Cycloaddition Reactions towards Diethylfumarate with a Molecular Electron Density Theory Perspective [PDF]
, 2020 Luís R. Domingo +2 more
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2D Multifunctional Spin‐Orbit Coupled Dirac Nodal Line Materials
Advanced Functional Materials, EarlyView.A total of 473 nonmagnetic and antiferromagnetic 2D spin‐orbit coupled Dirac nodal line materials are screened, spanning 5 layer groups and 12 magnetic space groups. Furthermore, it integrates their topological properties with electride, multiferroic, and magnetic characteristics, revealing unique systems with expanded functionalities and promising ...
Weizhen Meng +7 more
wiley +1 more source
Understanding the influence of the trifluoromethyl group on the chemo-, regio-, and stereoselectivity of [3+2]-cycloadditions of thiocarbonyl S-methanides with α,β-unsaturated ketones. A molecular electron density theory study [PDF]
, 2020 Lakhdar Benhamed +5 more
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Advanced Functional Materials, EarlyView.Electric control of magnetic tunnel junctions offers a path to drastically reduce the energy requirements of the device. Electric field control of magnetization can be realized in a multitude of ways. These mechanisms can be integrated into existing spintronic devices to further reduce the operational energy.
Will Echtenkamp +7 more
wiley +1 more source
Advanced Functional Materials, EarlyView.This work reports the self‐assembly of a pyrene derivative into two distinct nanostructures and their application in visible‐light photocatalysis. The two nanostructures exhibit completely different yet complementary photocatalytic activities, promoting either H2 or H2O2 evolution.
Marianna Barbieri +6 more
wiley +1 more source
Advanced Functional Materials, EarlyView.The chemical composition and band alignment are systematically investigated at the TiO2/InP heterointerface. Thin TiO2 films are deposited by ALD on atomically ordered, P‐terminated p‐InP(100). By combining UPS, XPS, and ab initio molecular dynamics, the atomistic structure and electronic alignment are revealed.
Mohammad Amin Zare Pour +11 more
wiley +1 more source
Z‐Scheme Water Splitting Systems Based on Solid‐State Electron Conductors
Advanced Functional Materials, EarlyView.This review examines the latest advances in Z‐scheme overall water splitting (OWS) systems for solar hydrogen production. These systems consist of suspended or immobilized hydrogen evolution photocatalysts (HEPs) and oxygen evolution photocatalysts (OEPs).
Chen Gu +3 more
wiley +1 more source
Bimetallic Nanoparticles as Cocatalysts for Photocatalytic Hydrogen Production
Advanced Functional Materials, EarlyView.Recent developments have introduced bimetallic nanoparticles as effective cocatalysts for photocatalytic systems. This review explores the rapidly expanding research on bimetallic cocatalysts for photocatalytic production of hydrogen, emphasizing the creation of carrier‐selective contacts, localized surface plasmon resonance effects, methodologies for ...
Yufen Chen +4 more
wiley +1 more source