Results 131 to 140 of about 379,294 (295)

Energy partitioning on intermolecular interactions: ab initio Monte Carlo study of water dimer

Condensed Matter Physics, 2007
Ab initio Monte Carlo computations were carried out on H2O dimer system. By introducing the energy partitioning scheme that we have developed recently, ab initio calculated H2O-H2O interaction can be analyzed from the viewpoint of atom-atom interaction ...
T.Amano, H.Sato, S.Sakaki
doaj   +1 more source

Self‐Assembled Monolayers in p–i–n Perovskite Solar Cells: Molecular Design, Interfacial Engineering, and Machine Learning–Accelerated Material Discovery

Advanced Materials, EarlyView.
This review highlights the role of self‐assembled monolayers (SAMs) in perovskite solar cells, covering molecular engineering, multifunctional interface regulation, machine learning (ML) accelerated discovery, advanced device architectures, and pathways toward scalable fabrication and commercialization for high‐efficiency and stable single‐junction and
Asmat Ullah, Ying Luo, Stefaan De Wolf
wiley   +1 more source

Superionic Amorphous Li2ZrCl6 and Li2HfCl6

Advanced Materials, EarlyView.
Amorphous Li2HfCl6 and L2ZrCl6 are shown to be promising solid‐state electrolytes with predicted ionic conductivities >20 mS·cm−1. Molecular dynamics simulations with machine‐learning force fields reveal that anion vibrations and flexible MCl6 octahedra soften the Li coordination cage and enhance mobility. Correlation between Li‐ion diffusivity and the
Shukai Yao, De‐en Jiang
wiley   +1 more source

Activating a Metallization Switch for Record Hydrogen Evolution in Single‐Atom Modified Polar MOF Piezocatalysts

Advanced Materials, EarlyView.
ABSTRACT Piezocatalytic hydrogen evolution enables the conversion of mechanical energy into chemical fuels, but its efficiency is constrained by a trade‐off between piezoelectric polarization and electronic conductivity. Strong piezoelectric polarization is essential for sufficient driving force, yet highly polar materials typically suffer from poor ...
Chongyan Hao, Xinwei Guan, Yang Wu, Lingfeng Zhu, Yiwen Mai, Thomas Frauenheim, Zhenping Fu, Yalin Lu, Shidong Wang, Hanxing Liu, Hua Hao, Shujun Zhang, Zhenxiang Cheng, Xiaoning Li   +13 more
wiley   +1 more source

Why Is the Mechanism Underlying the Chiral‐Induced Selectivity Effect Still Challenging?

Advanced Materials, EarlyView.
The chiral‐induced spin selectivity (CISS) effect is observed in many experimental configurations and for different materials. However, there are theoretical challenges in attempting to explain those results. A qualitative framework for explaining all the results is presented.
Ron Naaman, Yossi Paltiel
wiley   +1 more source

Inter‐Atomic Synergy on Single‐Atom Alloy Promotes Cyclohexanone Oxime Electrosynthesis

Advanced Materials, EarlyView.
Electrosynthesis of cyclohexanone oxime using renewable electricity offers a greener alternative to traditional energy‐intensive methods. Here, we develop a Fe1Bi single‐atom alloy that delivers 70.9% Faradaic efficiency and 0.94 mmol cm−2 h−1 yield rate through the atomic‐scale synergistic mechanism.
Panlong Zhai, Chen Wang, Guan Sheng, Chao Ye, Jungang Hou, Qinfen Gu, Tao Ling, Ye Zhu, Pei Liang, Xin Wang, Jieqiong Shan   +10 more
wiley   +1 more source

Powder‐to‐Film Conversion of Nickel Single‐Atom Catalysts into Binder‐Free and Resistant Electrodes

Advanced Materials Interfaces, EarlyView.
A reproducible strategy is reported for fabricating standalone thin‐film electrodes composed of CNx‐supported Ni single‐atom catalysts. The resulting binder‐free electrodes exhibit robust stability, enhanced charge transfer, and superior electrochemical performance, offering scalable opportunities for applications in electrochemistry. ABSTRACT Although
Milla Vigliengo, Nicolò Allasia, Shuting Xiang, Yurii P. Ivanov, Riccardo Gulminelli, Martin Sterrer, Giorgio Divitini, Anatoly I. Frenkel, Gianvito Vilé   +8 more
wiley   +1 more source

Wafer‐Scale Single‐Crystal Boron Nitride: Synthesis and Integration in 2D Electronics

Advanced Materials Interfaces, EarlyView.
This Review highlights recent breakthroughs in wafer‐scale hBN synthesis and its integration into next‐generation 2D electronics. We analyze growth kinetics, epitaxial strategies, and stacking‐sequence control while correlating material quality with device performance.
Jaewon Wang, Soon‐Yong Kwon
wiley   +1 more source

BaTiO3‐Based Materials for Electrocatalytic Water Splitting

Advanced Materials Interfaces, EarlyView.
This review provides a comprehensive and in‐depth exploration of the fundamental aspects and advantages behind the rising interest in BaTiO3‐based materials as electrocatalysts for the hydrogen evolution reaction and the oxygen evolution reaction, focusing on their unique ferroelectric features, electronic configurations, and surface chemistry ...
Binod Raj KC, Bishnu Prasad Bastakoti
wiley   +1 more source

Flexible Chemiresistive Chitosan‐Glycerol Sensors on Laser‐Induced Graphene Electrodes for Room‐Temperature Ammonia Detection

Advanced Materials Technologies, EarlyView.
Flexible Chitosan‐glycerol sensor integrated with porous laser‐induced graphene (LIG) electrodes enable room‐temperature chemiresistive detection of ammonia (NH3) and proof‐of‐concept detection of fish spoilage. ABSTRACT We report a metal‐free sensor platform combining laser induced graphene (LIG) electrodes with drop‐deposited, glycerol‐plasticized ...
Mintesinot Tamiru Mengistu, Richard Murray, Cara‐Lena Nies, Cathal Larrigy, Martina Piletti, Jahidul Islam, Daniela Iacopino, Eileen Hurley, Michael Nolan, Aidan J. Quinn   +9 more
wiley   +1 more source