Results 181 to 190 of about 137,993 (255)

Solvent‐Free Thermal Defect Engineering in Molecular Frameworks With Volatile Linkers

Advanced Materials, EarlyView.
Thermal removal of neutral volatile linkers enables precise and solvent‐free generation of metal vacancies in MOFs. This strategy affords redox‐stable, coordinatively unsaturated FeII sites with tunable spin, ligand coordination, and catalytic behavior. The approach offers a general route to design defect‐functional materials through local coordination
Sonia Martínez‐Giménez, Alejandro Orellana‐Silla, Marta Galbiati, Efrén Navarro‐Moratalla, Luca Braglia, Sara Stolfi, José Antonio Real, Víctor Rubio‐Giménez, Sergio Tatay, Carlos Martí‐Gastaldo   +9 more
wiley   +1 more source

Unveiling dual-functional umami peptides with antioxidant effects from eggshell membrane byproducts: A machine learning-guided approach integrating molecular simulation and quantum chemistry. [PDF]

Food Chem X
Zhu L, Li J, Guyonnet V, Xu Y, Dai Q, Zhang M, Wang H, Yi Y, Xu W.   +8 more
europepmc   +1 more source

Mesoporous Silica Nanoparticles in Biomedicine: Advances and Prospects

Advanced Materials, EarlyView.
Mesoporous silica nanoparticles offer unique properties like high surface area, tunable pores, and functionalization. They excel in drug delivery, tissue engineering, and stimuli‐responsive therapies, enabling targeted and controlled treatments. With roles in cancer therapy and diagnostics, their clinical translation requires addressing challenges in ...
Miguel Manzano, María Vallet‐Regí
wiley   +1 more source

Predicting DNA Reactions with a Quantum Chemistry-Based Deep Learning Model. [PDF]

Adv Sci (Weinh)
Wang L, Li N, Cao M, Zhu Y, Xiong X, Li L, Zhu T, Pei H.   +7 more
europepmc   +1 more source

Opportunities of Semiconducting Oxide Nanostructures as Advanced Luminescent Materials in Photonics

Advanced Materials, EarlyView.
The review discusses the challenges of wide and ultrawide bandgap semiconducting oxides as a suitable material platform for photonics. They offer great versatility in terms of tuning microstructure, native defects, doping, anisotropy, and micro‐ and nano‐structuring. The review focuses on their light emission, light‐confinement in optical cavities, and
Ana Cremades, Pedro Hidalgo, David Maestre, Ruth Martínez‐Casado, Emilio Nogales, Beatriz Rodríguez, G. Cristian Vásquez, Bianchi Méndez   +7 more
wiley   +1 more source

Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents. [PDF]

Sci Data
Williams NJ, Kabalan L, Stojanovic L, Zólyomi V, Pyzer-Knapp EO.   +4 more
europepmc   +1 more source

2D Co‐Mo‐Hydroxide‐Based Multifunctional Material for the Development of H2‐Based Clean Energy Technologies

Advanced Materials, EarlyView.
2D α‐Co(OH)2 interleaved with Mo species displays an appealing dual functionality for the production and use of green hydrogen.Mo incorporation greatly benefits the electrochemical behaviour in Oxygen Evolution Reaction for H2 production, while the magnetocaloric response at liquid H2 temperature paves the way for alternative cryogenic refrigerants ...
Daniel Muñoz‐Gil, Celia Castillo‐Blas, Dawid Krystian Feler, Isabel Gómez‐Recio, Miguel Tinoco, Ana Querejeta‐Fernández, Rodrigo González‐Prieto, Felipe Gándara, Romualdo Santos Silva Jr, Pilar Ferrer, Carlos Prieto, Luc Lajaunie, José Luis Martinez‐Peña, María Luisa Ruiz‐González, José María González‐Calbet   +14 more
wiley   +1 more source

Molecular Recognition of SARS-CoV-2 Mpro Inhibitors: Insights from Cheminformatics and Quantum Chemistry. [PDF]

Molecules
Olosunde A, Hu X.
europepmc   +1 more source

Directional Flow of Confined Polaritons in CrSBr

Advanced Materials, EarlyView.
CrSBr, a layered magnetic semiconductor, naturally channels self‐hybridized excitonpolaritons into highly directional flow. Its intrinsic optical anisotropy, high refractive index, and strong lightmatter coupling enable long‐range guided modes along the a‐axis, with propagation lengths set by their excitonphoton admixture.
Pratap Chandra Adak, Sichao Yu, Jaime Abad‐Arredondo, Biswajit Datta, Andy Cruz, Sorah Fischer, Kseniia Mosina, Zdeněk Sofer, Antonio I. Fernández‐Domínguez, Francisco J. Garcia‐Vidal, Vinod M. Menon   +10 more
wiley   +1 more source

Convergent Protocols for Computing Protein-Ligand Interaction Energies Using Fragment-Based Quantum Chemistry. [PDF]

J Chem Theory Comput
Bowling PE, Broderick DR, Herbert JM.
europepmc   +1 more source