Results 221 to 230 of about 21,681 (299)

Targeted fine-tuning of machine-learning interatomic potentials for phonons and phase transitions. [PDF]

NPJ Comput Mater
Grandel J, Benner P, George J.
europepmc   +1 more source

Moiré Mott Correlated Mosaics in Twisted Bilayer 1T-TaS2. [PDF]

Nano Lett
Vera Montoto A, Lado JL, O Fumega A.
europepmc   +1 more source

Synergistically Accelerating Zn2+ Transport and Desolvation Through Cation‐Deficient Ion Channels in High‐Performance Zn Metal Batteries

Carbon Energy, EarlyView.
The novel ITO protective layer enables ultra‐stable Zn metal anodes. By synergistically accelerating Zn2+ desolvation and Zn2+ transport via its unique structure, the ITO layer suppresses dendrites and side reactions. This results in exceptional stability for over 6000 h at 2 mA cm–2 and stable operation in Zn ||MnO2 full‐cell configurations.
Hyeongbeom Kang, Jung Been Park, Myeongcho Jang, Min Sang Kim, Seungho Yu, Dong‐Wan Kim   +5 more
wiley   +1 more source

Vacancy-induced modifications to the electronic structure of barium lanthanum cobaltite: density functional theory calculations. [PDF]

RSC Adv
Oseko F, Mielewczyk-Gryń A, Winczewski S.   +2 more
europepmc   +1 more source

Hidden in Plain Sight: Aromaticity of Hexagonal Boron Nitride

Chemistry – A European Journal, EarlyView.
How apt is the nickname “white graphene” for hexagonal boron nitride (hBN)? Although graphene's aromaticity is well established, it is not known if hBN is aromatic. In this work, hBN's aromaticity is probed using magnetic and energetic criteria. Group‐theoretic considerations and magnetically induced current density maps are used to further reveal the ...
Suryakanti Debata, Sai Krishna Narayanan, Pratibha Dev   +2 more
wiley   +1 more source

An Open Implementation of MSEVB for Reactive Force Field Simulation with Simple Energy-Based Coupling. [PDF]

J Chem Theory Comput
Armstrong BI, Spackman PR, LeBlanc LM, Raiteri P, Gale JD.   +4 more
europepmc   +1 more source

Molten‐Salt‐Mediated Chemical Looping Oxidative Dehydrogenation of Ethane with In‐Situ Carbon Capture and Utilization

ChemSusChem, Volume 18, Issue 6, March 15, 2025.
A sustainable alternative to steam cracking, the molten‐salt‐mediated oxidative dehydrogenation (MM‐ODH) of ethane (C2H6) in Li2CO3‐Na2CO3‐K2CO3 (LNK) couples thermal cracking with melt‐mediated CO2 capture to realize commercially competitive C2H4 and CO yields. LNK composition strongly influences MM‐ODH process outcomes.
Kyle Vogt‐Lowell, Dennis Chacko, Kunran Yang, Jace Carsten, Junchen Liu, Matthew Housley, Fanxing Li   +6 more
wiley   +1 more source

Machine-Learned Force Fields for Lattice Dynamics at Coupled-Cluster Level Accuracy. [PDF]

J Chem Theory Comput
Schönbauer S, Carbone JP, Eriksson F, Libisch F, Grüneis A.   +4 more
europepmc   +1 more source

Synergistic Regulation of Hierarchical Anode Interphase and Cathode Electronic Structure by a Fe(III) Complex for High‐Performance Aqueous Zinc‐Manganese Battery

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
The NGB additive can concurrently address anode and cathode issues during Zn‐Mn battery cycling by constructing a hierarchical interfacial layer on the anode surface to alleviate side reactions and modulate zinc deposition and by incorporating Fe3+ ions into the α‐MnO2 cathode to improve its structural stability and electrical conductivity.
Xiaoliang Zhang, Lei Chen, Xiaojie Lu, Aishan He, Weifeng Shen, Chunxia Wang, Yong Liu, Xiangwu Zhang   +7 more
wiley   +1 more source

Low‐Dimensional Materials and Van Der Waals Heterostructures for Energy Application: A Comprehensive Review

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
Low‐dimensional materials (0D, 1D, and 2D) exhibit unique electronic and physicochemical properties, enabling advanced nanoelectronic and optoelectronic devices. Mixed‐dimensional heterostructures combine these materials to enhance functionality.
Qaisar Alam, Sajjad Ali, Pir Muhammad Ismail, ABM Sharif Hossain   +3 more
wiley   +1 more source