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Material Type: Artigo
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Incorporating long-range electrostatics in neural network potentials via variational charge equilibration from shortsighted ingredientsShaidu, Yusuf ; Pellegrini, Franco ; Küçükbenli, Emine ; Lot, Ruggero ; de Gironcoli, Stefanonpj computational materials, 2024-12, Vol.10 (1), p.47-12 [Periódico revisado por pares]London: Nature Publishing GroupTexto completo disponível |
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Material Type: Artigo
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Machine vision-based detections of transparent chemical vessels toward the safe automation of material synthesisTiong, Leslie Ching Ow ; Yoo, Hyuk Jun ; Kim, Nayeon ; Kim, Chansoo ; Lee, Kwan-Young ; Han, Sang Soo ; Kim, Donghunnpj computational materials, 2024-12, Vol.10 (1), p.42-12 [Periódico revisado por pares]London: Nature Publishing GroupTexto completo disponível |
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Material Type: Artigo
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Physics guided heat source for quantitative prediction of IN718 laser additive manufacturing processesAmin, Abdullah Al ; Li, Yangfan ; Lu, Ye ; Xie, Xiaoyu ; Gan, Zhengtao ; Mojumder, Satyajit ; Wagner, Gregory J ; Liu, Wing Kamnpj computational materials, 2024-12, Vol.10 (1), p.37-14 [Periódico revisado por pares]London: Nature Publishing GroupTexto completo disponível |
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Material Type: Artigo
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Complexity of many-body interactions in transition metals via machine-learned force fields from the TM23 data setOwen, Cameron J ; Torrisi, Steven B ; Xie, Yu ; Batzner, Simon ; Bystrom, Kyle ; Coulter, Jennifer ; Musaelian, Albert ; Sun, Lixin ; Kozinsky, Borisnpj computational materials, 2024-12, Vol.10 (1), p.92-16 [Periódico revisado por pares]London: Nature Publishing GroupTexto completo disponível |
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Material Type: Artigo
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Stoner instability-mediated large magnetoelectric effects in 2D stacking electridesGui, Zhigang ; Zhu, Haiyan ; Wang, Zhe ; Farooq, M. Umar ; Bellaiche, Laurent ; Huang, Linpj computational materials, 2024-12, Vol.10 (1), p.51-7 [Periódico revisado por pares]London: Nature Publishing GroupTexto completo disponível |
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Material Type: Artigo
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Machine learning-based prediction of polaron-vacancy patterns on the TiO2(110) surfaceBirschitzky, Viktor C ; Sokolović, Igor ; Prezzi, Michael ; Palotás, Krisztián ; Setvín, Martin ; Diebold, Ulrike ; Reticcioli, Michele ; Franchini, Cesarenpj computational materials, 2024-12, Vol.10 (1), p.89-9 [Periódico revisado por pares]London: Nature Publishing GroupTexto completo disponível |
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Material Type: Artigo
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Giant piezoelectricity driven by Thouless pump in conjugated polymersVillani, Stefano Paolo ; Campetella, Marco ; Barone, Paolo ; Mauri, Francesconpj computational materials, 2024-12, Vol.10 (1), p.81-9 [Periódico revisado por pares]London: Nature Publishing GroupTexto completo disponível |
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Material Type: Artigo
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Quantum symmetrization transition in superconducting sulfur hydride from quantum Monte Carlo and path integral molecular dynamicsTaureau, Romain ; Cherubini, Marco ; Morresi, Tommaso ; Casula, Michelenpj computational materials, 2024-12, Vol.10 (1), p.56-12 [Periódico revisado por pares]London: Nature Publishing GroupTexto completo disponível |
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Material Type: Artigo
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Sampling-accelerated prediction of phonon scattering rates for converged thermal conductivity and radiative propertiesGuo, Ziqi ; Han, Zherui ; Feng, Dudong ; Lin, Guang ; Ruan, Xiulinnpj computational materials, 2024-12, Vol.10 (1), p.31-9 [Periódico revisado por pares]London: Nature Publishing GroupTexto completo disponível |
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Material Type: Artigo
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Machine learning-aided first-principles calculations of redox potentialsJinnouchi, Ryosuke ; Karsai, Ferenc ; Kresse, Georgnpj computational materials, 2024-12, Vol.10 (1), p.107-11 [Periódico revisado por pares]London: Nature Publishing GroupTexto completo disponível |