Results 131 to 140 of about 515,767 (328)

Active Learning‐Driven Discovery of Sub‐2 Nm High‐Entropy Nanocatalysts for Alkaline Water Splitting

Advanced Functional Materials, EarlyView.
High‐entropy nanoparticles (HENPs) hold great promise for electrocatalysis, yet optimizing their compositions remains challenging. This study employs active learning and Bayesian Optimization to accelerate the discovery of octonary HENPs for hydrogen and oxygen evolution reactions.
Sakthivel Perumal, Da Bean Han, Thandapani Marimuthu, Taewaen Lim, Hyun Woo Kim, Junhyeok Seo   +5 more
wiley   +1 more source

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

Mapping Nonsquare and Unevenly Spaced 2-D SLDV Data of an Aircraft Fuselage by Using Spatial DFT-IDFT Techniques [PDF]

, 1996
William Xinzuo Li, L. D. Mitchell, Minfu Lu, Michael L. Neumann   +3 more
openalex   +1 more source

f‐p‐d Gradient Orbital Coupling Induced Spin State Enhancement of Atomic Fe Sites for Efficient and Stable Oxygen Reduction Reaction

Advanced Functional Materials, EarlyView.
The f‐p‐d (Eu─O─Fe) gradient orbital coupling induces electron delocalization and the introduced f‐band of Eu shifts the spin state of the Fe center in FePc from low‐spin to intermediate‐spin. This strategy simultaneously enhances oxygen reduction reaction (ORR) activity, reaction kinetics, and stability, resulting in superior ORR performance and ...
Ruiqi Cheng, Xiaoqian He, Min Jiang, Xichen Shao, Wenqi Tang, Biao Ran, Huanxin Li, Chaopeng Fu   +7 more
wiley   +1 more source

<title>DFT beamforming algorithms for space-time-frequency applications</title> [PDF]

, 2000
Domingo Rodrı́guez, Marlene Vargas Solleiro, Yvonne Aviles   +2 more
openalex   +1 more source

Engineering a Spin‐Orbit Bandgap in Graphene‐Tellurium Heterostructures

Advanced Functional Materials, EarlyView.
Tellurium intercalation in epitaxial graphene on Ir(111) enables the emergence of a spin–orbit‐induced bandgap with energy spin splitting. By combining STM, ARPES, spin‐resolved ARPES, and DFT, two structural phases are identified, both exhibiting tunable electronic doping.
Beatriz Muñiz Cano, Fabián Calleja, Daniela Pacilè, Marc G. Cuxart, Michele Pisarra, Antonello Sindona, Fernando Martín, Elena Salagre, Pilar Segovia, Enrique G. Michel, Amadeo. L. Vázquez de Parga, Rodolfo Miranda, Julio Camarero, Manuela Garnica, Miguel Angel Valbuena   +14 more
wiley   +1 more source

Self‐Poled Halide Perovskite Ruddlesden‐Popper Ferroelectric‐Photovoltaic Semiconductor Thin Films and Their Energy Harvesting Properties

Advanced Functional Materials, EarlyView.
Low‐dimensional halide perovskite thin films, (BA)2(MA)n‐1PbnBr3n+1 (n = 1, 2), exhibit both semiconducting and ferroelectric properties, enabling mechanical and light energy harvesting. Using Cr/Cr₂O₃ or PCBM as barrier layers ensures reproducible ferroelectricity.
Raja Sekhar Muddam, Shaoyang Wang, Nirmal Prashanth Maria Joseph Raj, Qingping Wang, Philip Wijesinghe, Julia Payne, Matthew S. Dyer, Chris Bowen, Lethy Krishnan Jagadamma   +8 more
wiley   +1 more source

Optical Control of the Thermal Conductivity in BaTiO3

Advanced Functional Materials, EarlyView.
Light‐driven manipulation of thermal conductivity in archetypal ferroelectric, BaTiO3, offers a novel and effective approach for the dynamical control of the heat flux, with potential applications in thermal management and phonon‐based logic. Abstract Achieving dynamic control over thermal conductivity remains a formidable challenge in condensed matter
Claudio Cazorla, Carlos Escorihuela‐Sayalero, Jesús Carrete, Jorge Íñiguez‐González, Riccardo Rurali   +4 more
wiley   +1 more source

Charge density analysis in semiconducting charge transfer complexes: a comparison between experiment and DFT calculations [PDF]

, 2000
Claudine Katan, Philippe Rabiller, L. Toupet, M. Souhassou, N. K. Hansen, Claude Lecomte   +5 more
openalex   +1 more source

Oxygen Defect Engineering of Hexagonal Perovskite Oxides to Boost Catalytic Performance for Aerobic Oxidation of Sulfides to Sulfones

Advanced Functional Materials, EarlyView.
Ru‐substituted hexagonal perovskite SrMnO3, featuring face‐shared oxygen species, is designed as an effective heterogeneous catalyst for the aerobic oxidation of sulfides. The catalyst demonstrates high selectivity to sulfones (>99%) under mild reaction conditions (≥30 °C). Ru substitution promotes oxygen vacancy formation of face‐shared oxygen species
Keiju Wachi, Masashi Makizawa, Takeshi Aihara, Shin Kiyohara, Yu Kumagai, Keigo Kamata   +5 more
wiley   +1 more source