Results 141 to 150 of about 764,877 (372)

The interaction of morin and morin-5’-sulfonic acid with lead(II): Study of the 1:1 complex formation process in aqueous solution

Main Group Metal Chemistry, 2019
This article focuses on the aqueous complexation between two flavonoids (morin and morinsulfonate) and Pb2+ at constant ionic strength I=0.5 M (NaClO4). The determination of stability constants of ML complexes were performed at wide pH range.
Lutoshkin Maxim A., Kuznetsov Boris N., Levdanskiy Vladimir A.   +2 more
doaj   +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

Revealing of the Effect of Co/Cu(Dsp2/D7-9) Cationic Doping on an Electronic Acceptor Nanocage Surface for the Adsorption of Ca, Va, and Smx Ligands: Dft-D3, Qtaim, Igm-Nci, and Md Analysis

, 2023
Bouzid Gassoumi, Abdelfattah Mahmoud, Samia Nasr, Arzu Karayel, Sevil Özkınalı, María Eugenia Castro, Francisco J. Meléndez, M. Mahdouani, Nouar Leila, Madi Fatiha, Houcine Ghalla, R. Bourguiga, Rafik Ben Chaâbane, Yang Zhou   +13 more
openalex   +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

DFT with NN

, 2021
DFT with NN, example neural networks as per "Discrete Fourier Transform with Neural Networks", VTC Fall 2021.
openaire   +2 more sources

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

Selective Benzene Capture by Metal‐Organic Frameworks

Advanced Functional Materials, EarlyView.
Metal‐organic frameworks (MOFs) hold significant potential for capturing benzene from air emissions and hydrocarbon mixtures in liquid phases. This capability stems from their precisely engineered structures, versatile chemistries, and diverse binding interactions.
Zongsu Han, Ankit Mondal, Jiatong Huo, Yihao Yang, Hong‐Cai Zhou   +4 more
wiley   +1 more source

An investigation of the electronic structure and optoelectronic properties of 4-((2-hydroxy-3-methoxybenzylidene)amino)-N-(thiazol- 2-yl) benzene sulfonamide

Конденсированные среды и межфазные границы
Molecules of 4-((2-hydroxy-3-methoxybenzylidene)amino)-N-(thiazol-2-yl)benzene sulfonamide were investigated at varying concentrations in dimethyl sulfoxide (DMSO).
Dyari Mustafa Mamand, Dara Muhammed Aziz, Hiwa Mohammad Qadr   +2 more
doaj   +1 more source

A General Pythonic Framework for DFT-in-DFT and WF-in-DFT Embedding

High-level quantum mechanical (QM) simulations provide accurate electronic information of chemical systems but scale unfavourably with system size, making calculations of applied systems challenging. Hierarchical quantum mechanics in quantum mechanics embedding (QM/QM) addresses this issue by localising the highly accurate electronic structure methods ...
Gabriel Bramley, Pavel Stishenko, Oscar van Vuren, Volker Blum, Andrew James Logsdail   +4 more
openaire   +1 more source

Flexibility and Dynamicity Enhances and Controls Supramolecular Self‐Assembly of Zinc(II) Metallogels

Advanced Functional Materials, EarlyView.
Zinc(II) coordination complexes with tunable aryloxy‐imine ligands exhibit controllable supramolecular self‐assembly into hierarchical fibrous structures. Coordination‐driven stacking, not π–π interactions, enables gelation, dynamic assembly/disassembly, and enhanced nanomechanical properties.
Merlin R. Stühler, Hesam Makki, Dorothee Silbernagl, Mathias Dimde, Kai Ludwig, Bengt E. Tegner, Christopher Greve, Konstantin Rausch, Eva M. Herzig, Anna Köhler, Alex J. Plajer   +10 more
wiley   +1 more source