Results 211 to 220 of about 134,957 (331)

Toward an f‑Band Theory for the Actinides: DFT Studies of Small Molecule Adsorption on Np- and Am-Substituted PuO₂ Surfaces. [PDF]

ACS Omega
Chen JL, Kaltsoyannis N.
europepmc   +1 more source

Independent amplitude approximations in coupled cluster valence bond theory: Incorporation of 3-electron-pair correlation and application to spin frustration in the low-lying excited states of a ferredoxin-type tetrametallic iron-sulfur cluster

, 2018
David W. Small, Martin Head‐Gordon
openalex   +2 more sources

High Energy Density Asymmetric Aqueous Supercapacitor Based on a 2D Manganese Carbide as a Positive Electrode

Advanced Functional Materials, EarlyView.
A circular route, involving upcycling of waste surgical masks, affords a Mn‐based layered carbide with porosity, redox activity and low work function. These features enable its effective operation as positive supercapacitor electrode in an aqueous asymmetric supercapacitor delivering 213 Wh L−1 energy density.
Debabrata Nandi, Smita Talande, Aby Cheruvathoor Poulose, Gabor Ersek, Giuseppe Portale, Michal Otyepka, Radek Zbořil, Aristides Bakandritsos   +7 more
wiley   +1 more source

Similarities and Differences on the Electronic Structure and Chemical Bonding of Isoelectronic Molecules: X₂NH and HNX₂NH, where X = N and C^. [PDF]

ACS Omega
Tsekouras GA, Tzeli D.
europepmc   +1 more source

Accelerated Discovery of High Performance Ni3S4/Ni3Mo HER Catalysts via Bayesian Optimization

Advanced Functional Materials, EarlyView.
Integrated workflow accelerates the catalyst discovery of hydrogen evolution reaction via Bayesian optimization. An experiment‐trained surrogate model proposes synthesis conditions, guiding iterative refinement using electrochemical performance metrics.
Namuersaihan Namuersaihan, Zhiqiang Zhao, Oliver J. Conquest, Ying Shu, Haoyue Sun, Chunjing Su, Qi Cheng, Aloysius Soon, Catherine Stampfl, Jun Huang   +9 more
wiley   +1 more source

Microwave Detection of a Metal Peroxide and Two New Metal Dicarbides: The Precise Semiexperimental Equilibrium Structures of CaO₂, SrC₂, and YbC₂. [PDF]

J Phys Chem A
Changala PB, Gupta H, Meyer S, McCarthy MC.   +3 more
europepmc   +1 more source

Frontier Advances of Emerging High‐Entropy Anodes in Alkali Metal‐Ion Batteries

Advanced Functional Materials, EarlyView.
Recent advances in microscopic morphology control of high‐entropy anode materials for alkali metal‐ion batteries. Abstract With the growing demand for sustainable energy, portable energy storage systems have become increasingly critical. Among them, the development of rechargeable batteries is primarily driven by breakthroughs in electrode materials ...
Liang Du, Kaidi Zhang, Liang Wang, Di Zhao, Mengqing Hu, Mingli Li, Ming Zhou, Zhenzhen Wu, Mengyang Dong, Bo Fu, Porun Liu, Yun Wang, Hongxia Wang, Yuantong Gu, Lei Zhang   +14 more
wiley   +1 more source

Electronic Structure and Interfacial Hole Transfer in a Di-Rhodium Photocatalyst on a p‑Type NiO Electrode. [PDF]

J Phys Chem C Nanomater Interfaces
Fasulo F, Pecoraro A, Muñoz-García AB, Pavone M.   +3 more
europepmc   +1 more source

Electrocatalytic Reduction of CO2 to Ethylene: Catalyst Design and Synchrotron‐Based Characterizations

Advanced Functional Materials, EarlyView.
This review evaluates strategies for electrochemical CO2 reduction to ethylene, focusing on copper‐based catalyst design and microenvironment modulation to achieve industrial‐grade performance. By leveraging operando synchrotron‐based characterizations, we provide a multiscale understanding of dynamic structural transformations and key reaction ...
Meng Zhang, Zuolong Chen, Yimin A. Wu
wiley   +1 more source

Investigating catechol adsorption to the ZnO (101̄0) surface with and without an oxygen vacancies using the DFT-D2 method. [PDF]

RSC Adv
Kamal N, De AK, Shrivastava A, Sinha I.
europepmc   +1 more source