Zobrazeno 1 - 10
of 18 878
pro vyhledávání: '"QA76.75-76.765"'
Publikováno v:
npj Computational Materials, Vol 10, Iss 1, Pp 1-11 (2024)
Abstract Materials datasets usually contain many redundant (highly similar) materials due to the tinkering approach historically used in material design. This redundancy skews the performance evaluation of machine learning (ML) models when using rand
Externí odkaz:
https://doaj.org/article/36efd98153cc4f398bef51593899abba
Publikováno v:
npj Computational Materials, Vol 10, Iss 1, Pp 1-10 (2024)
Abstract Single-atom catalysts (SACs) with multiple active sites exhibit high activity for a wide range of sluggish reactions, but identifying optimal multimetallic SAC is challenging due to the vast design space. Here, we present a self-driving comp
Externí odkaz:
https://doaj.org/article/8256ee2f7ea24ffb8ae80b39ab72729a
Autor:
Alireza Sadri, Timothy C. Petersen, Emmanuel W. C. Terzoudis-Lumsden, Bryan D. Esser, Joanne Etheridge, Scott D. Findlay
Publikováno v:
npj Computational Materials, Vol 10, Iss 1, Pp 1-13 (2024)
Abstract By simultaneously achieving high spatial and angular sampling resolution, four dimensional scanning transmission electron microscopy (4D STEM) is enabling analysis techniques that provide great insight into the atomic structure of materials.
Externí odkaz:
https://doaj.org/article/baf4d6bff0124ae2823a0479e1638b61
Publikováno v:
npj Computational Materials, Vol 10, Iss 1, Pp 1-11 (2024)
Abstract Crystalline solids play a fundamental role in a host of materials and technologies, ranging from pharmaceuticals to renewable energy. The thermodynamic properties of these solids are crucial determinants of their stability and therefore thei
Externí odkaz:
https://doaj.org/article/965bd129c1ea430292c5a3a9072e55b7
Autor:
Tao Zhang, Hao Guo, Jiao Shen, Ying Liang, Haidong Fan, Wentao Jiang, Qingyuan Wang, Xiaobao Tian
Publikováno v:
npj Computational Materials, Vol 10, Iss 1, Pp 1-13 (2024)
Abstract Two-dimensional (2D) multiferroic materials are recognized as promising candidates for next-generation nanodevices due to their tunable magnetoelectric coupling and distinctive physical phenomena. In this study, we proposed a novel 2D multif
Externí odkaz:
https://doaj.org/article/6063839e29bb47cabe3ae83c18f997f1
Autor:
Nicolas Roisin, Guillaume Brunin, Gian-Marco Rignanese, Denis Flandre, Jean-Pierre Raskin, Samuel Poncé
Publikováno v:
npj Computational Materials, Vol 10, Iss 1, Pp 1-11 (2024)
Abstract Strain engineering is a widely used technique for enhancing the mobility of charge carriers in semiconductors, but its effect is not fully understood. In this work, we perform first-principles calculations to explore the variations of the mo
Externí odkaz:
https://doaj.org/article/7ada9c1c34df4749a2097875649d6011
Publikováno v:
npj Computational Materials, Vol 10, Iss 1, Pp 1-10 (2024)
Abstract Dielectric properties of the hydrogen-bonded ferroelectric crystal KH2PO4 (KDP) differ significantly from those of KD2PO4 (DKDP). It is well established that deuteration affects the interplay of hydrogen-bond switches and heavy ion displacem
Externí odkaz:
https://doaj.org/article/be1c2cadb35c4030b929471db937779a
Autor:
Athanasios A. Tountas, Anselm Dreher, Wenjie Zhou, Abhinav Mohan, Nazir P. Kherani, Geoffrey A. Ozin, Mohini M. Sain
Publikováno v:
npj Computational Materials, Vol 10, Iss 1, Pp 1-11 (2024)
Abstract In this work, we set out to elucidate the light-harvesting properties of various random and ordered photocatalyst supports (PSs) with different macropore sizes. To accomplish this, we propose two studies of increasing relevance, enabled by c
Externí odkaz:
https://doaj.org/article/166c307742b54fd0ab818e556c242d1c
Autor:
Mattia Miotto, Lorenzo Monacelli
Publikováno v:
npj Computational Materials, Vol 10, Iss 1, Pp 1-9 (2024)
Abstract Interpreting Raman and IR vibrational spectra in complex organic molecules lacking symmetries poses a formidable challenge. In this study, we propose an innovative approach for simulating vibrational spectra and attributing observed peaks to
Externí odkaz:
https://doaj.org/article/355806a3ebb44d35b6861d0d8a1ea9d2
Autor:
Abhishek Sharma, Stefano Sanvito
Publikováno v:
npj Computational Materials, Vol 10, Iss 1, Pp 1-13 (2024)
Abstract Understanding structural flexibility of metal-organic frameworks (MOFs) via molecular dynamics simulations is crucial to design better MOFs. Density functional theory (DFT) and quantum-chemistry methods provide highly accurate molecular dyna
Externí odkaz:
https://doaj.org/article/02c95fb9a56641feb68b2408fc5b11f6