Phase Coexistence and Structural Dynamics of Redox Metal Catalysts Revealed by Operando TEM.
Sign Up to like & getrecommendations! Published in 2021 at "Advanced materials"
DOI: 10.1002/adma.202101772
Abstract: Metal catalysts play an important role in industrial redox reactions. Although extensively studied, the state of these catalysts under operating conditions is largely unknown, and assignments of active sites remain speculative. Herein, an operando transmission… read more here.
Keywords: phase; redox metal; metal catalysts; chemical dynamics ... See more keywords
Diverging Expressions of Anharmonicity in Halide Perovskites
Sign Up to like & getrecommendations! Published in 2022 at "Advanced Materials"
DOI: 10.1002/adma.202107932
Abstract: Lead‐based halide perovskite crystals are shown to have strongly anharmonic structural dynamics. This behavior is important because it may be the origin of their exceptional photovoltaic properties. The double perovskite, Cs2AgBiBr6, has been recently studied… read more here.
Keywords: diverging expressions; halide perovskites; lead based; expressions anharmonicity ... See more keywords
Structural Dynamics and Tunability for Colloidal Tin Halide Perovskite Nanostructures
Sign Up to like & getrecommendations! Published in 2022 at "Advanced Materials"
DOI: 10.1002/adma.202201353
Abstract: Lead halide perovskite nanocrystals are highly attractive for next‐generation optoelectronics because they are easy to synthesize and offer great compositional and morphological tunability. However, the replacement of lead by tin for sustainability reasons is hampered… read more here.
Keywords: halide; tin; halide perovskite; tunability ... See more keywords
Coupled Electronic and Anharmonic Structural Dynamics for Carrier Self‐Trapping in Photovoltaic Antimony Chalcogenides
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DOI: 10.1002/advs.202202154
Abstract: V–VI antimony chalcogenide semiconductors have shown exciting potentials for thin film photovoltaic applications. However, their solar cell efficiencies are strongly hampered by anomalously large voltage loss (>0.6 V), whose origin remains controversial so far. Herein,… read more here.
Keywords: carrier self; antimony chalcogenides; coupled electronic; structural dynamics ... See more keywords
Enhancing the Learning Process in Structural Dynamics Through Jupyter Notebooks: A Project‐Based Learning Approach
Sign Up to like & getrecommendations! Published in 2025 at "Computer Applications in Engineering Education"
DOI: 10.1002/cae.22814
Abstract: Numerical simulation is nowadays an essential tool for different engineering disciplines, and in the case of mechanical vibrations and structural dynamics, it finds several important applications not only in theoretical approaches but also in virtual… read more here.
Keywords: learning process; structural dynamics; process structural; enhancing learning ... See more keywords
Structural Dynamics Support Electrostatic Interactions in the Active Site of Adenylate Kinase
Sign Up to like & getrecommendations! Published in 2022 at "ChemBioChem"
DOI: 10.1002/cbic.202200097
Abstract: Electrostatic preorganization as well as structural and dynamic heterogeneity are often used to rationalize the remarkable catalytic efficiency of enzymes. However, they are often presented as incompatible because the generation of permanent electrostatic effects implies… read more here.
Keywords: electrostatic interactions; active site; site adenylate; adenylate kinase ... See more keywords
Understanding the Ligand Effect on the Structural Dynamics of PtAu 24 Nanoclusters Supported on CeO 2
Sign Up to like & getrecommendations! Published in 2025 at "ChemCatChem"
DOI: 10.1002/cctc.202501218
Abstract: The water–gas shift (WGS) and CO oxidation reactions are critical in hydrogen production and environmental catalysis, with performance strongly influenced by the nanoscale structure of metal catalysts and their interaction with oxide supports. This study… read more here.
Keywords: understanding ligand; ligand effect; structural dynamics; nanoclusters supported ... See more keywords
Structural dynamics and mechanistic action guided engineering of lipolytic enzymes.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of cellular biochemistry"
DOI: 10.1002/jcb.30410
Abstract: Lipases have been established as important biocatalysts in several industrial applications, owing to their diverse substrate specificity. The availability of data on three-dimensional crystal structures for various lipases offers an opportunity for modulating their structural… read more here.
Keywords: dynamics mechanistic; active site; site; engineering ... See more keywords
Recycling of Solution Spaces in Multi-Preconditioned FETI Methods Applied to Structural Dynamics
Sign Up to like & getrecommendations! Published in 2018 at "International Journal for Numerical Methods in Engineering"
DOI: 10.1002/nme.5918
Abstract: This article presents a new method to recycle the solution space of an adaptive multi-preconditioned finite element tearing and interconnecting (AMP-FETI) algorithm in the case where the same operator is solved for multiple right-hand sides… read more here.
Keywords: recycling solution; multi preconditioned; structural dynamics; solution ... See more keywords
A‐stable linear two‐step time integration methods with consistent starting and their equivalent single‐step methods in structural dynamics analysis
Sign Up to like & getrecommendations! Published in 2021 at "International Journal for Numerical Methods in Engineering"
DOI: 10.1002/nme.6623
Abstract: A spectral consistent starting procedure is proposed for the first‐order‐type A‐stable linear two‐step (LTS) time integration methods in structural dynamics analysis. The accuracy analysis for the LTS methods in structural dynamics is presented based on… read more here.
Keywords: order; single step; consistent starting; step ... See more keywords
Direct comparison of the structural dynamics between spontaneous and ligand‐induced folding of staphylococcal nuclease
Sign Up to like & getrecommendations! Published in 2025 at "Protein Science"
DOI: 10.1002/pro.70135
Abstract: Despite numerous studies focusing on the folding mechanism of globular proteins as well as ligand‐induced folding of intrinsically disordered proteins (IDPs), a unified framework for understanding both types of folding mechanisms has remained elusive. To… read more here.
Keywords: ligand induced; induced folding; structural dynamics; staphylococcal nuclease ... See more keywords