Results 41 to 50 of about 4,981 (238)

Preferential Interfacial Engineering of Hydrogels via Interdigitated Nanoparticle Assembly

Advanced Functional Materials, EarlyView.
Robust surface functionalization of hydrogel surfaces is performed via interdigitated metal nanoparticle assembly, inducing strong affinity with the hydrogel matrix. The partially exposed nanoparticle domains act as interfacial nanobridges that mediate both chemical and physical bonding with diverse materials, including small molecules, fluorous ...
Hyeonjin Kim, Hyeseoung Lim, Ji Min Lee, Heeyeon Kang, Yongkwon Song, Woojae Chang, So‐Jin Park, Jin Yoo, Atsushi Hozumi, Jinhan Cho, Jongkuk Ko, Sanghyuk Wooh   +11 more
wiley   +1 more source

Computational Nanochemistry Report on the Oxicams—Conceptual DFT Indices and Chemical Reactivity

The Journal of Physical Chemistry B, 2013
A density functional theory study of eight oxicams was carried out in order to determine their global and local reactivities. These types of reactivities were measured by means of global and local reactivity descriptors coming from the conceptual density functional theory.
Martinez-Araya, Jorge Ignacio, Salgado-Moran, Guillermo, Glossman-Mitnik, Daniel   +2 more
openaire   +4 more sources

Physics‐Grounded Materials Artificial Intelligence for Reliable Materials Discovery

Advanced Functional Materials, EarlyView.
Physics‐Grounded Materials AI (PhysMat AI) integrates physical priors, descriptors, constraints, verification, and data infrastructure into a unified full‐stack framework, enabling reliable, interpretable, and autonomous AI‐driven materials discovery.
Yuhang Wang, Qian Wang, Seong‐Hoon Jang, Hao Li   +3 more
wiley   +1 more source

Dimensionality‐Driven Interfacial Electronic Coupling in Carbon‐Supported Gd‐CuO Catalysts for Selective CO2 Electroreduction to Ethylene

Advanced Functional Materials, EarlyView.
The 2D carbon‐supported Gd–CuO exhibits strong interfacial electronic coupling, abundant oxygen vacancies, and highly exposed active sites, enabling efficient CO enrichment and C─C coupling toward selective and durable CO2‐to‐C2H4 conversion. ABSTRACT Copper‐based catalysts are promising for electrochemical CO2 reduction toward value‐added chemicals ...
Xueya Zhu, Binghao Shen, Mengshan Chen, Yue Hu, Ruijie Xia, Senwei Ji, Zhi Teng, Donglin Xie, Shunli Li, Xue Zhao, Hermenegildo Garciad, Yingtang Zhou   +11 more
wiley   +1 more source

Computational Nanochemistry Study of the Molecular Structure and Properties of Chlorophyll a

International Journal of Photoenergy, 2013
The M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of the chlorophyll a molecule. Besides the determination of the molecular structures, the UV-Vis spectra have been computed using TD-DFT
Mónica Alvarado-González, Norma Flores-Holguín, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Nitride MXenes Beyond Carbides: Bridging the Gap Between Computational Prediction and Experimental Realization

Advanced Functional Materials, EarlyView.
Nitride MXenes remain constrained by a persistent gap between computational prediction and experimental realization. This Review identifies the thermodynamic, kinetic, and chemical barriers limiting their synthesis, critically evaluates emerging fabrication routes, and proposes a multidimensional computational‐experimental framework to accelerate the ...
Naresh Varnakavi, Masoud Soroush
wiley   +1 more source

A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol

Molecules, 2016
The chemical reactivity of resveratrol isomers with the potential to play a role as inhibitors of the nonenzymatic glycation of amino acids and proteins, both acting as antioxidants and as chelating agents for metallic ions such as Cu, Al and Fe, have ...
Juan Frau, Francisco Muñoz, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Unveiling the Different Chemical Reactivity of Diphenyl Nitrilimine and Phenyl Nitrile Oxide in [3+2] Cycloaddition Reactions with (R)-Carvone through the Molecular Electron Density Theory

Molecules, 2020
The [3+2] cycloaddition (32CA) reactions of diphenyl nitrilimine and phenyl nitrile oxide with (R)-carvone have been studied within the Molecular Electron Density Theory (MEDT). Electron localisation function (ELF) analysis of these three-atom-components
Mar Ríos-Gutiérrez, Luis R. Domingo, M’hamed Esseffar, Ali Oubella, My Youssef Ait Itto   +4 more
doaj   +1 more source

Polarisation of Electron Density and Electronic Effects: Revisiting the Carbon–Halogen Bonds

Molecules, 2021
Electronic effects (inductive and mesomeric) are of fundamental importance to understand the reactivity and selectivity of a molecule. In this article, polarisation temperature is used as a principal index to describe how electronic effects propagate in ...
Sébastien Menant, Frédéric Guégan, Vincent Tognetti, Lynda Merzoud, Laurent Joubert, Henry Chermette, Christophe Morell   +6 more
doaj   +1 more source

A New Strategy for Creating Quantum Light Emitters Via Post‐Growth Hydrogen‐Ion Irradiation of III‐V Nanowires

Advanced Functional Materials, EarlyView.
A post‐growth method is demonstrated to realize energy‐tunable quantum emitters in GaAs/GaAsN/GaAs core–multishell nanowires on a Si substrate. By combining the N‐induced bandgap reduction with H‐ion irradiation, the GaAsN potential landscape is engineered, enabling isolated, narrow emission lines that function as single‐photon sources with g(2)(0) ∼ 0.
Akant Sagar Sharma, Paolo De Vincenzi, Nadine Denis, Francesca Santangeli, Riccardo Pallucchi, Harikrishnan Gopalakrishnan, Elena Blundo, Antonio Polimeni, Marco Felici, Fumitaro Ishikawa, Marta De Luca   +10 more
wiley   +1 more source