Results 51 to 60 of about 1,719 (142)
Heterogeneous Single/Dual‐Atom Electrocatalysts in Lithium–Sulfur Batteries
ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.This review summarizes recent advances in single‐atom and dual‐atom electrocatalysts for high‐performance lithium–sulfur batteries. The text systematically covers the classification of catalysts by active metal centers, key synthesis methods, in situ characterization for mechanistic insights, and electrocatalytic mechanisms.
Wenbin Li +3 more
wiley +1 more source
Fast general two- and three-body interatomic potential [PDF]
, 2022 We introduce a new class of machine learning interatomic potentials - fast General Two- and Three-body Potential (GTTP), which is as fast as conventional empirical potentials and require computational time that remains constant with increasing fitting ...
Kruglov, Ivan +4 more
core +1 more source
Interdisciplinary Materials, EarlyView.Solid–liquid triboelectric nanogenerators are conceptualized as dynamic physicochemical encoders that encode intrinsic liquid properties into distinguishable triboelectric fingerprints. This review provides a unified framework for these platforms, covering sensing mechanisms in droplet impact, continuous flow, and immersion modes.
Mingrui Wang +8 more
wiley +1 more source
Semi-empirical potentials for CuI [PDF]
, 2005 2nd International Workshop on Amorphous and Nanostructured Chalcogenides -- JUN 20-24, 2005 -- Sinaia, ROMANIAWe have investigated the prospects for developing semi-empirical model potentials for use in the studies of structural properties of CuI with ...
Dalgic, SS +3 more
core
Study of Oxygen Diffusion and Clustering in Silicon Using an Empirical Interatomic Potential [PDF]
, 1995 The diffusion path and diffusivity of oxygen in crystalline silicon are computed using an empirical interatomic potential which was recently developed [1] for modelling the interactions between oxygen and silicon atoms.
Z. Jiang, R. A. Brown
core +1 more source
Artificial intelligence–driven decoupling structure–activity relationship for lithium‐ion batteries
InfoScience, EarlyView.Artificial intelligence can efferently accelerate the high‐throughput screening of battery materials, the analysis of multiphase mechanisms, and the precise prediction of capacity and cycle life. This review systematically summarizes the applications of machine learning (ML) in decoupling the complex structure‐activity relationships of lithium‐ion ...
Tao Wang +6 more
wiley +1 more source
A Modified Embedded-Atom Method Interatomic Potential for Ionic Systems: 2NNMEAM+Qeq [PDF]
, 2016 An interatomic potential model that can simultaneously describe metallic, covalent, and ionic bonding is suggested by combining the second nearest-neighbor modified embedded-atom method (2NNMEAM) and the charge equilibration (Qeq) method, as a further ...
Baskes, MI +3 more
core +1 more source
Empirical interatomic potential for the mechanical, vibrational and thermodynamic properties of semiconductors [PDF]
, 2010 Empirical models are widely used to simulate large atomic structures where instead ab initio methods are not practical because of computational limitations.
Monteverde, Umberto
core +2 more sources
Responsive Materials, EarlyView.Machine learning provides a unifying framework to connect structure, fluorescence properties, and applications of carbon‐based quantum dots. This review highlights how data‐driven strategies enable fluorescence regulation, reveal underlying mechanisms, and accelerate the rational design of functional carbon dots.
Liangfeng Chen +8 more
wiley +1 more source
Potential transferability and the Knowledgebase of Interatomic Models [PDF]
, 2014 Empirical (fitted) interatomic potentials are widely used to predict the response of materials and structures in atomistic simulations. The ability of a potential to predict behavior that it was not fitted to reproduce is referred to as its ...
Elliott, Ryan +2 more
core +1 more source