Machine learning-assisted low-dimensional electrocatalysts design for hydrogen evolution reaction

J Li, N Wu, J Zhang, HH Wu, K Pan, Y Wang, G Liu… - Nano-Micro Letters, 2023 - Springer
Efficient electrocatalysts are crucial for hydrogen generation from electrolyzing water.
Nevertheless, the conventional" trial and error" method for producing advanced …

Binary dopant segregation enables hematite-based heterostructures for highly efficient solar H2O2 synthesis

Z Zhang, T Tsuchimochi, T Ina, Y Kumabe… - Nature …, 2022 - nature.com
Dopant segregation, frequently observed in ionic oxides, is useful for engineering materials
and devices. However, due to the poor driving force for ion migration and/or the presence of …

Optimizing and extending ion dielectric polarizability database for microwave frequencies using machine learning methods

J Qin, Z Liu, M Ma, Y Li - npj Computational Materials, 2023 - nature.com
Permittivity at microwave frequencies determines the practical applications of microwave
dielectric ceramics. The accuracy and universality of the permittivity prediction by Clausius …

Enhanced energy‐storage properties in Zr4+‐modified (Bi0.4Ba0.2K0.2Na0.2)TiO3 high‐entropy ceramics

W Ye, B Yan, J Ma, Q He, L An… - Journal of the American …, 2023 - Wiley Online Library
Recently, high‐entropy perovskite oxides (HEPOs) have received increasing interest for
energy storage applications owing to their unique structure, huge composition space, and …

[HTML][HTML] Enhanced piezoelectric properties and electrical resistivity in CaHfO3 modified BiFeO3BaTiO3 lead-free piezoceramics

J Zhao, H Qin, X Chen, S Yu, D Wang - Journal of Materiomics, 2024 - Elsevier
A number of CaHfO 3 modified BiFeO 3-0.33 BaTiO 3 (BF-0.33 BT-xCH) lead-free
piezoceramics were fabricated through the solid-state sintering method and …

Rational design of nonbonded point charge models for divalent metal cations with Lennard-Jones 12-6 potential

Y Zhang, Y Jiang, J Peng, H Zhang - Journal of Chemical …, 2021 - ACS Publications
Exploring a metal-involved biochemical process at a molecular level often requires a
reliable description of metal properties in aqueous solution by classical nonbonded models …

Pressure-driven configurational crossover between 4f7 and 4f65d1 States–Giant enhancement of narrow Eu2+ UV-Emission lines in SrB4O7 for luminescence …

T Zheng, M Runowski, P Rodríguez-Hernández… - Acta Materialia, 2022 - Elsevier
Accurate, fast, and non-invasive methods for the determination of the local pressure
magnitude are crucial for the investigation of the physical and chemical behavior of …

Thermochromic hydrogels with an adjustable critical response temperature for temperature monitoring and smart windows

Z Yu, Y Yang, C Shen, L Mao, C Cui, Z Chen… - Journal of Materials …, 2023 - pubs.rsc.org
Smart windows have been attracting increasing attention in recent years because of their
sunlight modulation and energy management capabilities. However, the response …

Unparalleled selectivity and electronic structure of heterometallic [LnLn′ Ln] molecules as 3-qubit quantum gates

D Maniaki, D Garay-Ruiz, LA Barrios… - Chemical …, 2022 - pubs.rsc.org
Heterometallic lanthanide [LnLn′] coordination complexes that are accessible
thermodynamically are very scarce because the metals of this series have very similar …

Accelerating materials discovery through machine learning: Predicting crystallographic symmetry groups

YA Alghofaili, M Alghadeer, AA Alsaui… - The Journal of …, 2023 - ACS Publications
Predicting crystal structure from the chemical composition is one of the most challenging and
long-standing problems in condensed matter physics. This problem resides at the interface …