Results 121 to 130 of about 3,006 (218)

SCF Framework, HF Stability, and RPA Correlation for Jordan-Wigner-Transformed Spin Hamiltonians on Arbitrary Coupling Topologies. [PDF]

J Chem Theory Comput
Tabrizi SG, Henderson TM, Kühne TD, Scuseria GE.   +3 more
europepmc   +1 more source

A Functional 2D Carbon Allotrope Combining Nanoporous Graphene and Biphenylene Segments

Advanced Materials, EarlyView.
The synthesis of a novel nanoporous graphene (NPG) is reported with biphenylene segments via thermal fusion of 12‐armchair porous graphene nanoribbons grown on gold surfaces. Characterization using STM, AFM, and DFT reveals low‐defect semiconducting behaviour and tunable band gaps.
Paula Angulo‐Portugal, Martin Irizar, Longfeng Huang, Mamun Sarker, Mustafa A. Ashoush, Zakaria M. Abd El‐Fattah, Johannes Barth, Frederik Schiller, Afaf El‐Sayed, Fei Gao, Dimas G. de Oteyza, Alexander Sinitskii, Aran Garcia‐Lekue, Martina Corso, Ignacio Piquero‐Zulaica   +14 more
wiley   +1 more source

Diffusion-Shock PDEs for Deep Learning on Position-Orientation Space. [PDF]

J Math Imaging Vis
Sherry FM, Schaefer K, Duits R.
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

Computational Modeling and Characterization of Nanoporous Films Assembled by Deposition of Au Nanoparticles. [PDF]

Nanomaterials (Basel)
Becatti G, Baletto F.
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

Carrier mobilities and electron-phonon interactions beyond DFT. [PDF]

NPJ Comput Mater
Poliukhin A, Colonna N, Libbi F, Poncé S, Marzari N.   +4 more
europepmc   +1 more source

POM‐Based Water Splitting Catalyst Under Acid Conditions Driven by Its Assembly on Carbon Nanotubes

Advanced Materials, EarlyView.
A newly‐engineered POM‐based electrocatalyst incorporating non‐innocent counter cations exhibits fast kinetics for either the OER or HER under strongly acidic conditions (1 m H2SO4), depending on whether it is assembled on carbon nanotubes (1@CNT) or physically mixed with them (1/CNT). In water‐splitting tests using a two‐electrode setup, these systems
Eugenia P. Quirós‐Díez, Melanie Guillén‐Soler, Carlos Herreros‐Lucas, Alejandro López‐Moreno, José Manuel Vila‐Fungueiriño, Antonio Luis Llamas‐Saiz, Karol Strutyński, Manuel Melle‐Franco, María del Carmen Giménez‐López   +8 more
wiley   +1 more source

Geometric Learning of Canonical Parameterizations of 2D-Curves. [PDF]

Entropy (Basel)
Ciuclea I, Longari G, Tumpach AB.
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