Results 201 to 210 of about 166,181 (310)

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

A Novel Graphitic Biochar Derived from Banana Peels for Efficient PFAS Removal: Mechanistic Insight from Integrated Experiments and DFT Calculations. [PDF]

Toxics
Wei LY, Wu RM, Liu ZZ, Peng FJ, Hu JJ, Pan CG.   +5 more
europepmc   +1 more source

Spin‐Split Edge States in Metal‐Supported Graphene Nanoislands Obtained by CVD

Advanced Materials, EarlyView.
Combining STM measurements and ab‐initio calculations, we show that zig‐zag edges in graphene nanoislands grown on Ni(111) by CVD retrieve their spin‐polarized edge states after intercalation of a few monolayers of Au. ABSTRACT Spin‐split states localized on zigzag edges have been predicted for different free‐standing graphene nanostructures.
Michele Gastaldo, Masoud Mansouri, Carlos Garcia‐Fernandez, Daniel Sánchez‐Portal, Aran Garcia‐Lekue, Gustavo Ceballos, Aitor Mugarza   +6 more
wiley   +1 more source

Multiple Dimerization Modes in Thiocarboxylate Paddlewheel Complexes: A Comprehensive View of Energy Landscapes from DFT Calculations and Statistics. [PDF]

Chemistry
Mironova O, Bellini G, Nicolini A, Cornia A.   +3 more
europepmc   +1 more source

Polyimide‐Linked Hexaazatriphenylene‐Based Porous Organic Polymer with Multiple Redox‐Active Sites as a High‐Capacity Organic Cathode for Lithium‐Ion Batteries

Advanced Materials, EarlyView.
A high‐capacity polyimide‐linked porous organic polymer (HAT‐PTO) incorporating numerous redox‐active centers is synthesized via a hydrothermal reaction, delivering a high theoretical capacity of 484 mAh g−1. In situ hybridization with carboxyl‐functionalized multiwalled carbon nanotubes enhances conductivity and stability, achieving 397 mAh g−1 at C ...
Arindam Mal, Jonathan Caroni, Asia Patriarchi, Olivera Luzanin, Rafael Ramos, Jan Bitenc, Manuel Melle‐Franco, Manuel Souto   +7 more
wiley   +1 more source

Bridging Between Japan-Originated Inorganic Chemistry Theories and the Latest DFT Calculations. [PDF]

Molecules
Akitsu T.
europepmc   +1 more source

Flexoelectrically Induced Polar Topology in Twisted SrTiO3 Membranes

Advanced Materials, EarlyView.
Twisted SrTiO3 bilayers host polar vortices of flexoelectric origin, revealed through combined experiment and theory. By reconstructing polarization from the toroidal moment of strain gradients, the work establishes a 3D chiral state with broken inversion and mirror symmetries.
Isabel Tenreiro, Hugo Aramberri, Víctor Rouco, Gabriel Sánchez‐Santolino, Mariona Cabero, Fernando Gallego, David Sánchez‐Manzano, José M. González‐Calbet, Federico Mompeán, Mar García‐Hernández, Alberto Rivera‐Calzada, Jorge Íñiguez‐González, Carlos León, Jacobo Santamaría   +13 more
wiley   +1 more source

New Zinc(II) Coordination Compound with 1,10-Phenanthroline and Maleate: Comprehensive Structural Analysis, Periodic-DFT Calculations, and Evaluation of Biological Potential. [PDF]

ACS Omega
de Oliveira Neto JG, Viana JR, Valerio ARP, da Silva Neto OC, da Silva LFL, Ayala AP, Souto EB, Dos Santos AO, Lang R.   +8 more
europepmc   +1 more source

Unravelling the Secret of Sulfur Confinement and High Sulfur Utilization in Hybrid Sulfur‐Carbons

Advanced Materials, EarlyView.
Thermal condensation of inverse vulcanized sulfur‐carbon hybrids enables a bottom‐up sulfur confinement strategy, in which a protective carbon phase is progressively constructed around sulfur species. The resulting carbon nanodomains covalently tether sulfur chains and stabilize radical intermediates. This integrated architecture effectively suppresses
Tim Horner, Enis Oğuzhan Eren, Elif Begüm Yılmaz, Jiyong Kim, Ernesto Scoppola, Alexandros Vasileiadis, Nadezda V. Tarakina, Markus Antonietti, Paolo Giusto, Evgeny Senokos   +9 more
wiley   +1 more source

Computational identification of novel SIRT4 inhibitors for diabetic nephropathy using pharmacophore modeling, molecular simulations, and DFT calculations. [PDF]

PLoS One
He W, Chen J.
europepmc   +1 more source