Results 31 to 40 of about 1,095 (107)

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, Yuhang Meng, Tianhao Chen, Xiangfen Jiang, Yoshio Bando, Jinjue Zeng, Xuebin Wang   +6 more
wiley   +1 more source

Machine learning‐driven advances in carbon‐based quantum dots: Opportunities accompanied by challenges

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, Siwei Yang, Xiangqian Cui, Ziheng Liu, Hang Wang, Yongqiang Li, Peng He, Miao Wang, Guqiao Ding   +8 more
wiley   +1 more source

Liquid‐Processed 2D Aromatic Amorphous Carbon: Defect Engineering and Universal Transport Scaling

Small, EarlyView.
Liquid‐processed graphene oxide (GO) thin films undergo a controllable crystalline–to–amorphous transition driven by thermal quenching. By kinetically tuning oxygen‐driven defect formation during reduction, scalable 2D aromatic amorphous carbon phases are stabilized, directly linking nanoscale disorder and defect topology to electronic transport ...
Fabiola Liscio, Andrea Fondacaro, Gaetana Petrone, Federico Chianese, Jasper Rikkert Plaisier, Sara Fiori, Orlando Castellano, Alice Apponi, Nicolò Galvani, Verónica Montes García, Veronica Valentini, Stefano Iacobucci, Damiano Ricciarelli, Giuseppe Fisicaro, Antonino Lamagna, Giovanni Maria Vinai, Ernesto Placidi, Alessandro Bellucci, Daniele Maria Trucchi, Paolo Samorì, Alessandro Ruocco, Samuel Lara Avila, Andrea Liscio   +22 more
wiley   +1 more source

The Fierce Morphological Battle of Silver Nanoparticles: How Irregularities, Vacancies and Defects Tip the Crossing Sizes

Small, EarlyView.
The silver nanoparticle morphologies are identified thanks to ab initio models, including original families of defects and complex motifs, compared to measurements provided at targeted sizes (309, 561, 742, and 923 atoms). The crossings between structures to within a few atoms have been predicted due to very accurate computational conditions, which are
Nathalie Tarrat, David Loffreda
wiley   +1 more source

Progressive Dehydrogenation of LiNH2 Materials on Ru(0001) Based on ab initio Interface Models

Journal of Computational Chemistry, Volume 47, Issue 23, September 5, 2026.
Density Functional Theory models of Ru(0001) interfaced with LiNH2, Li2NH, and Li3N show how progressive dehydrogenation stabilizes Li–N–H/Ru interfaces. Calculations using GGA–PBE and PBE–dDsC functionals show that (100) surface orientations minimize lattice mismatch with Ru, thus promoting interface formation.
Justine Dorival, Jérôme Delmas, David Loffreda   +2 more
wiley   +1 more source

Supramolecular Host‐Guest Complexation Dynamics by Cost‐Efficient Electronic Structure Methods

Chemistry – A European Journal, Volume 32, Issue 29, 7 August 2026.
We present a cost‐effective multilevel workflow for the kinetic profiling of host–guest systems, illustrated with cucurbit[6]uril and alkylammonium cations. The method combines rapid docking and reaction path searches at the semi‐empirical level, with refinement of the results using modern density functional theory, accurately reproducing experiment ...
Thomas Gasevic, Christoph Plett, Lukas Wittmann, Iago Neira, Carlos Peinador, Marcos D. García, Andreas Hansen   +6 more
wiley   +1 more source

Comprehensive DFT Analysis of FeSi and RhSi: Structural Stability, Electronic Contrast and Transport‐Optical Responses

Advanced Physics Research, Volume 5, Issue 8, August 2026.
This comprehensive density functional theory analysis investigates the structural, electronic, optical, mechanical, and thermoelectric properties of FeSi, c‐RhSi, and o‐RhSi. Results reveal distinct electronic and optical contrasts among the materials.
Md Farhan Hassan, Shaher Azad, Md Salim Hossain, Suptajoy Barua, Md Kamruzzaman   +4 more
wiley   +1 more source

Thermal expansion of FeWO4 (ferberite) and FeWO4:Fe2WO6 (7:1): a comparative X‐ray and neutron diffraction study

Journal of Applied Crystallography, Volume 59, Issue 4, Page 1238-1246, August 2026.
Temperature‐dependent single‐crystal X‐ray, powder X‐ray and neutron diffraction measurements reveal the thermal expansion behavior of FeWO4 from 2 to 1123 K. Significant differences between natural ferberite and a FeWO4:Fe2WO6 composite highlight the influence of multiphase and microstructural effects on derived thermoelastic parameters.The thermal ...
O. Fabelo, L. Cañadillas-Delgado, D. Vie, E. Matesanz, J. Gonzalez-Platas, D. Errandonea   +5 more
wiley   +1 more source

Deciphering unusually large modulations in two related organic hydroxy channel structures

Acta Crystallographica Section B, Volume 82, Issue 4, Page 375-390, August 2026.
Two related organic hydroxy‐channel compounds are shown to have unusually large structural modulations.The incommensurately modulated structures of two related organic hydroxy‐channel compounds [(R)‐1‐(1,3‐dihydroxypropan‐2‐yl)‐3‐(octan‐2‐yl)urea, 1; 1‐(1,3‐dihydroxypropan‐2‐yl)‐3‐octylurea, 2] have been determined and compared to the structure of a ...
Arie van der Lee, Ioan Stroia, Li-Bo Huang, Erol Licsandru, Istvan Kocsis, Mihail Deleanu, Christian Hübschle, Mihail Barboiu, Olivier Pérez   +8 more
wiley   +1 more source

Mapping adsorption on ionic surfaces via a pairwise potential-based high-throughput approach. [PDF]

J Appl Crystallogr
Mates-Torres E, Ugliengo P, Rimola A.
europepmc   +1 more source