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   Articles with "descriptor" as a keyword



Deciphering Absolute O 2p Position as a Practical Descriptor for Strain‐Dependent Perovskite Nickelate Electrocatalysts

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recommendations! Published in 2024 at "Advanced Functional Materials"

DOI: 10.1002/adfm.202409605

Abstract: Developing effective descriptors for perovskite oxygen evolution reaction (OER) electrocatalysts is crucial for advancing clean energy technologies, which are often constrained by incomplete theoretical calculations. Herein, using step‐wise strained (−3–3%) NdNiO3 as a model, the… read more here.

Keywords: absolute position; descriptor; position; strain ... See more keywords

Establishing the Principal Descriptor for Electrochemical Urea Production via the Dispersed Dual‐Metals Anchored on the N‐Decorated Graphene

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recommendations! Published in 2022 at "Advanced Science"

DOI: 10.1002/advs.202105697

Abstract: Urea electrosynthesis under mild conditions starting from the adsorption of inert N2 molecules has brought out a promising alternative experimentally to conquer its huge energy consumption in industrial Haber‐Bosch process. The most crucial and inevitable… read more here.

Keywords: graphene; dual metals; principal descriptor; dispersed dual ... See more keywords

In Situ Structural Evolution and Activity Descriptor of Atomically Dispersed Catalysts During Nitrate Electroreduction

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recommendations! Published in 2025 at "Advanced Science"

DOI: 10.1002/advs.202510282

Abstract: Single‐Atom Catalysts (SAC) have emerged as a promising class of materials for various catalytic applications, including the electrochemical nitrate reduction reaction (eNO3RR) and consequently ammonia production. While the efficiency and selectivity of these materials have… read more here.

Keywords: evolution; structure; descriptor; situ structural ... See more keywords

Intrinsic Screening Descriptor for Organic Proton Donors to Enable Long Lifespan Aqueous Zinc||Polyaniline Batteries

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recommendations! Published in 2024 at "Advanced Energy Materials"

DOI: 10.1002/aenm.202403392

Abstract: The incorporation of additives into aqueous electrolytes provides substantial opportunities to mitigate dendrite formation and side reactions on zinc anodes. However, there is a lack of an effective guideline for selecting suitable electrolyte additives based… read more here.

Keywords: polyaniline; organic proton; proton donors; intrinsic screening ... See more keywords

N‐Heterocyclic Carbenes: A Benchmark Study on their Singlet–Triplet Energy Gap as a Critical Molecular Descriptor

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recommendations! Published in 2025 at "Chemphyschem"

DOI: 10.1002/cphc.202500012

Abstract: N‐heterocyclic carbenes (NHCs) are used extensively in modern chemistry and materials science. The in‐depth understanding of their electronic structure and their metal complexes remains an important topic of research and of experimental and theoretical interest.… read more here.

Keywords: benchmark study; descriptor; heterocyclic carbenes; gap ... See more keywords

Electronic descriptor to identify the activity of SACs for e-NRR and effect of BF3 as electrolyte ion.

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recommendations! Published in 2024 at "ChemSusChem"

DOI: 10.1002/cssc.202400902

Abstract: Electrochemical nitrogen reduction reaction (e-NRR) is an eco-friendly alternative approach to generate ammonia under ambient conditions, with very low power supply. But, developing of an efficient catalyst by suppressing parallel hydrogen evolution reaction as well… read more here.

Keywords: descriptor; electrolyte; electrolyte ion; electronic descriptor ... See more keywords

Anatomical multiatlas segmentation using local texture statistical properties for matching descriptor with machine learning

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recommendations! Published in 2021 at "International Journal of Imaging Systems and Technology"

DOI: 10.1002/ima.22542

Abstract: The use of anatomical multiatlas methods has proven to be one of the most competitive techniques for brain images segmentation. The majority of these methods are based on visual criteria of similarity between groups of… read more here.

Keywords: descriptor; machine learning; anatomical multiatlas; segmentation ... See more keywords

Tensor‐Based Weber Feature Representation of Brain CT Images for the Automated Classification of Ischemic Stroke

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recommendations! Published in 2025 at "International Journal of Imaging Systems and Technology"

DOI: 10.1002/ima.70200

Abstract: Ischemic brain stroke remains a global health concern and a leading cause of mortality and long‐term disability worldwide. Despite significant advancements in acute stroke management, the incidence and burden of this devastating cerebrovascular event continue… read more here.

Keywords: ischemic stroke; brain; stroke; descriptor ... See more keywords
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Finding Chemical Structures Corresponding to a Set of Coordinates in Chemical Descriptor Space

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recommendations! Published in 2017 at "Molecular Informatics"

DOI: 10.1002/minf.201700030

Abstract: When chemical structures are searched based on descriptor values, or descriptors are interpreted based on values, it is important that corresponding chemical structures actually exist. In order to consider the existence of chemical structures located… read more here.

Keywords: descriptor; chemical space; chemical structures; chemical ... See more keywords

Overproduce and select, or Determine Optimal Molecular Descriptor Subset via Configuration Space Optimization? Application to the Prediction of Ecotoxicological Endpoints.

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recommendations! Published in 2023 at "Molecular informatics"

DOI: 10.1002/minf.202200227

Abstract: Predicting the likely biological activity (or property) of compounds is a fundamental and challenging task in the drug discovery process. Current computational methodologies aim to improve their predictive accuracies by using deep learning (DL) approaches.… read more here.

Keywords: overproduce select; optimization; descriptor; configuration space ... See more keywords

Initial Coulombic Efficiency as a Descriptor of Structural Evolution in Layered Cathode Materials.

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recommendations! Published in 2025 at "Small"

DOI: 10.1002/smll.202509868

Abstract: Maximizing energy density in Lithium-ion batteries requires careful attention to the initial coulombic efficiency (ICE) of the cathode. Even among layered metal oxides, the ICE of ternary cathodes (NCM) and lithium cobalt oxide (LCO) shows… read more here.

Keywords: efficiency; coulombic efficiency; initial coulombic; ice ... See more keywords