Results 111 to 120 of about 1,061,074 (328)

Quantum Chemical Modeling of the Effects of Hydrated Lime (Calcium Hydroxide) as a Filler in Bituminous Materials. [PDF]

ACS Omega, 2021
Grajales JA, Pérez LM, Schwab AP, Little DN.   +3 more
europepmc   +1 more source

Quantum Chemical Modelling for Predicting Mutagenicity

, 2021
Mutageniciteten för olika ämnen bestäms vanligtvis med hjälp av konventionella in vivo och in vitro metoder. Att övergå till in silico metoder vore både etiskt och miljö- mässigt gynnsamt. Flera olika parametrar kan användas för att förutse mutagenicitet.
openaire   +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, Asier Agrelo‐Lestón, Ignasi Burgués‐Ceballos, Jordi Llorca, Lluís Soler   +4 more
wiley   +1 more source

Ladder‐Type Benzene‐Perylene Dyes with Efficient Laser Properties in the Near‐IR by Detracting/Activating Low/High Frequency Vibronic Modes

Advanced Functional Materials, EarlyView.
The NNR‐n series of oligomeric nanographenes delivers exceptional emission performance. This work shows that this performance is originated by their ladder‐type structure, which effectively deactivates low‐frequency vibronic modes. This deactivation neglects the main pathway for non‐emissive deactivation, even in the near‐infrared region. The potential
Marcos Díaz‐Fernández, Álex Farrando Pérez, Fernando Gordillo Gámez, Pedro G. Boj, José M. Villalvilla, José A. Quintana, Yanpei Wan, Daniel Aranda, José Manuel Marín‐Beloqui, Jishan Wu, Zebing Zeng, María A. Díaz‐García, Juan Casado   +12 more
wiley   +1 more source

Low‐Symmetry Weyl Semimetals: A Path to Ideal Topological States

Advanced Functional Materials, EarlyView.
This study presents a theoretical framework for realizing ideal Weyl semimetals, where Weyl nodes are well‐isolated at the Fermi level. The approach is exemplified in the low‐symmetry material Cu2SnSe3, which exhibits tunable topological phases, current‐induced orbital magnetization, and a strong circular photogalvanic effect, making it a promising ...
Darius‐Alexandru Deaconu, Varun Shah, Rodion Vladimirovich Belosludov, Mohammad Saeed Bahramy   +3 more
wiley   +1 more source

Biodegradable and Recyclable Luminescent Mixed‐Matrix‐Membranes, Hydrogels, and Cryogels based on Nanoscale Metal‐Organic Frameworks and Biopolymers

Advanced Functional Materials, EarlyView.
The study presents biodegradable and recyclable mixed‐matrix membranes (MMMs), hydrogels, and cryogels using luminescent nanoscale metal‐organic frameworks (nMOFs) and biopolymers. These bio‐nMOF‐MMMs combine europium‐based nMOFs as probes for the status of the materials with the biopolymers agar and gelatine and present alternatives to conventional ...
Moritz Maxeiner, Julian Burkhart, Kateryna Borysova, Chiara Mazzariol, Klaus Müller‐Buschbaum   +4 more
wiley   +1 more source

Modulating Two‐Photon Absorption in a Pyrene‐Based MOF Series: An In‐Depth Investigation of Structure–Property Relationships

Advanced Functional Materials, EarlyView.
This study investigates H4TBAPy‐based metal–organic frameworks (MOFs) ‐ NU‐1000, NU‐901, SrTBAPy, and BaTBAPy ‐ for multiphoton absorption (MPA) performance. It observes topology‐dependent variations in the 2PA cross‐section, with BaTBAPy exhibiting the highest activity.
Simon N. Deger, Helmy Pacheco Hernandez, Yang Cui, Hongxing Hao, Vanessa Ramm, David C. Mayer, Khai‐Nghi Truong, Roland A. Fischer, Jürgen Hauer, Mariana Kozlowska, Alexander Pöthig   +10 more
wiley   +1 more source

Chemical potential and variable number of particles control the quantum state: Quantum oscillators as a showcase

APL Quantum
Despite their simplicity, quantum harmonic oscillators are ubiquitous in the modeling of physical systems. They are able to capture universal properties that serve as references for the more complex systems found in nature.
Benedikt M. Reible, Ana Djurdjevac, Luigi Delle Site   +2 more
doaj   +1 more source

Double Helical Plasmonic Antennas

Advanced Functional Materials, EarlyView.
Plasmonic double helical antennas funnel circularly polarized light to the nanoscale, offering strong chiroptical interaction and directional light emission. Extending a single helix design tool, this study combines numerical modeling with experimental validation, revealing large, broadband dissymmetry factors in the visible range.
Aleksei Tsarapkin, Luka Zurak, Krzysztof Maćkosz, Lorenz Löffler, Victor Deinhart, Ivo Utke, Thorsten Feichtner, Katja Höflich   +7 more
wiley   +1 more source

Synthesis and pharmacological activity of various organic and inorganic salts of phenyl derivatives of imidazobenzimidazole

Research Results in Pharmacology
Introduction: The creation of new opioid analgesics that are devoid of the main undesirable effects – euphoria, respiratory depression, tolerance – is an important task for the treatment of pain syndrome.
Olga N. Zhukovskaya, Natalya V. Eliseeva, Pavel M. Vassiliev, Gleb V. Pridvorov, Olesya Yu. Grechko, Anatoly S. Morkovnik, Alexander A. Spasov   +6 more
doaj   +1 more source