Results 221 to 230 of about 20,207 (328)

Insights into the Degradation Mechanism of Aqueous LiMn2O4–Cathode Interfaces by Computational Vibrational Spectroscopy

Angewandte Chemie, EarlyView.
LiMn2O4${\rm LiMn}_2{\rm O}_4$ is of high interest for sustainable energy storage and conversion. Its mixed‐valence Mn3+${\rm Mn}^{3+}$/Mn4+${\text{Mn}}^{4+}$ structure drives site‐specific behavior at aqueous interfaces, featuring proton‐generating Mn4+${\text{Mn}}^{4+}$ centers and electron‐rich Mn3+${\rm Mn}^{3+}$ sites that render the surrounding ...
K. Nikolas Lausch, Redouan El Haouari, Philipp Schienbein, Jörg Behler   +3 more
wiley   +2 more sources

Single-Metal-Atom Chains at Mirror Twin Boundaries in Transition Metal Dichalcogenides: Electronic, Magnetic, and Catalytic Properties. [PDF]

ACS Appl Mater Interfaces
Santra P, Ghorbani-Asl M, Jolie W, Krasheninnikov AV.   +3 more
europepmc   +1 more source

From Data to Discovery: Machine Learning–Enabled Intelligent Characterization of Two‐Dimensional Materials

Advanced Intelligent Discovery, EarlyView.
Machine learning serves as a central engine for the intelligent characterization of two‐dimensional materials by integrating multimodal techniques, including optical microscopy, spectroscopy, electron microscopy, and scanning probe microscopy (SPM). This unified framework enables automated, high‐throughput, and quantitative extraction of structural ...
Zhi‐Long Cao, Jia‐Xu Yan
wiley   +1 more source

Compositional and Structural Diversity in Cesium Superhydrides at High Pressure

Angewandte Chemie, EarlyView.
Through high pressure‐high temperature diamond anvil cell experiments combined with density functional theory calculations, cesium is demonstrated to have remarkably complex and diverse hydride chemistry culminating in the formation of CsH25${\rm CsH}_{25}$, the most hydrogen‐rich metal hydride reported to date.
Mikhail A. Kuzovnikov, Francesco Belli, Hannah A. Shuttleworth, Tomas Marqueño, Israel Osmond, Miriam Peña‐Alvarez, Eva Zurek, Ross T. Howie   +7 more
wiley   +2 more sources

First-principles prediction of the thermoelectric properties of Sn(S_0.2Se_0.8) alloys.

Phys Chem Chem Phys
Zhang M, Flitcroft JM, Skelton JM.
europepmc   +1 more source

Combinatorial asymmetric acoustic metamaterials with real-time programmability. [PDF]

Proc Natl Acad Sci U S A
Keogh MR, Bilal OR.
europepmc   +1 more source

Crystal Structure Prediction of Inorganic Materials: A Benchmark and Modern Evaluation

Advanced Intelligent Discovery, EarlyView.
Predicting a crystal’s structure from composition alone is a long‐standing challenge in materials discovery. The CSP180 benchmark of 180 inorganic crystals evaluates thirteen crystal structure prediction algorithms requiring no density functional theory (DFT) against DFT‐based baselines across twelve metrics.
Lai Wei, Sadman Sadeed Omee, Rongzhi Dong, Nihang Fu, Yuqi Song, Edirisuriya M. Dilanga Siriwardane, Meiling Xu, Ming Hu, Chris Wolverton, Jianjun Hu   +9 more
wiley   +1 more source

Revealing Hidden Raman Signatures Through Attention‐Based Spectral Unmixing

Advanced Intelligent Systems, EarlyView.
Weak Raman signatures are recovered from background‐dominated spectra using a transformer‐based, reference‐free spectral unmixing AI framework. Self‐attention reconstructs substrate contribution directly from mixed data, enabling reliable extraction of previously inaccessible vibrational features.
Dmitriy A. Poteryayev, Pietro Novelli, Annalisa Coriolano, Riccardo Dettori, Valentina Tozzini, Fabio Beltram, Massimiliano Pontil, Antonio Rossi, Stiven Forti, Camilla Coletti   +9 more
wiley   +1 more source

Impacts of Increasing Low-Level Shear on Supercells during the Early Evening Transition*

, 2015
Brice E Coffer, M. Parker
semanticscholar   +1 more source

Selective sensing characteristics of Fe doped and (Fe, N, O) co-doped molybdenum disulfide toward CO, CO₂, and NH₃ gases: a first-principles investigation. [PDF]

RSC Adv
Ho TH, Vuong KA, Truong LP, Dang NH, Pham MT, Hoat DM, Huy HA, Nguyen DK.   +7 more
europepmc   +1 more source