Results 171 to 180 of about 78,287 (278)

A Comprehensive Assessment and Benchmark Study of Large Atomistic Foundation Models for Phonons

open access: yesAdvanced Intelligent Discovery, EarlyView.
We benchmark six large atomistic foundation models on 2429 crystalline materials for phonon transport properties. The rapid development of universal machine learning potentials (uMLPs) has enabled efficient, accurate predictions of diverse material properties across broad chemical spaces.
Md Zaibul Anam   +5 more
wiley   +1 more source

Zwischen Ordnung und Verwirrung: Missverständnisse in der Nomenklatur von Kohlenstoffmaterialien

open access: yesAngewandte Chemie, EarlyView.
Trotz der vielfältigen Einsatzmöglichkeiten von Kohlenstoffmaterialien führen uneinheitliche Terminologie und unzureichende Charakterisierung – insbesondere im Hinblick auf die Ordnung der zugrunde liegenden Graphenen – häufig zu Fehlinterpretationen. Der Artikel klärt Begriffe wie Graphit, graphitischer Kohlenstoff, nicht‐graphitischer Kohlenstoff und
Chantal Glatthaar   +3 more
wiley   +1 more source

Between Order and Confusion: Clearing up Structural Misconceptions in Carbon Materials Nomenclature

open access: yesAngewandte Chemie International Edition, EarlyView.
Despite the versatile use of carbon materials, inconsistent terminology and inadequate characterization – especially regarding graphene structures based on sp2‐hybridized carbon atoms – often cause confusion. This perspective clarifies terms like graphite, graphitic carbon, non‐graphitic carbon, and amorphous carbon by aligning IUPAC definitions with X‐
Chantal Glatthaar   +3 more
wiley   +1 more source

First‐Principles Investigation of the Electronic, Phonon, Optical, and Elastic Properties of AgBiTeSe

open access: yesAdvanced Physics Research, EarlyView.
This study presents a first‐principles investigation of the electronic, vibrational, optical, and elastic properties of AgBiTeSe. The results highlight its metallic behavior, dynamic stability, strong optical absorption, and promising thermoelectric potential.
Nilufer Yesmin Tanisa   +3 more
wiley   +1 more source

Defect Suppression via Tailoring Functionalized Additives for Efficient and Stable CsPbI3 Perovskite Solar Cells

open access: yesCarbon Energy, EarlyView.
This study proposed a structure‐designed benzohydrazide derivative, namely 4‐methoxybenzohydrazide (MeOBH), as an additive to regulate crystallization, passivate defects, optimize energy‐level structure, and enhance phase stability of β‐CsPbI3 perovskite films.
Haiyan Zhao   +10 more
wiley   +1 more source

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