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Material Type: Artigo
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LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scalesThompson, Aidan P. ; Aktulga, H. Metin ; Berger, Richard ; Bolintineanu, Dan S. ; Brown, W. Michael ; Crozier, Paul S. ; in 't Veld, Pieter J. ; Kohlmeyer, Axel ; Moore, Stan G. ; Nguyen, Trung Dac ; Shan, Ray ; Stevens, Mark J. ; Tranchida, Julien ; Trott, Christian ; Plimpton, Steven J.Computer physics communications, 2022-02, Vol.271 (C), p.108171, Article 108171 [Periódico revisado por pares]Netherlands: Elsevier B.VTexto completo disponível |
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Advances in Density-Functional Calculations for Materials ModelingMaurer, Reinhard J ; Freysoldt, Christoph ; Reilly, Anthony M ; Brandenburg, Jan Gerit ; Hofmann, Oliver T ; Björkman, Torbjörn ; Lebègue, Sébastien ; Tkatchenko, AlexandreAnnual review of materials research, 2019-07, Vol.49 (1), p.1-30 [Periódico revisado por pares]Annual ReviewsTexto completo disponível |
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Material Type: Artigo
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Roadmap on multiscale materials modelingvan der Giessen, Erik ; Schultz, Peter A ; Bertin, Nicolas ; Bulatov, Vasily V ; Cai, Wei ; Csányi, Gábor ; Foiles, Stephen M ; Geers, M G D ; González, Carlos ; Hütter, Markus ; Kim, Woo Kyun ; Kochmann, Dennis M ; LLorca, Javier ; Mattsson, Ann E ; Rottler, Jörg ; Shluger, Alexander ; Sills, Ryan B ; Steinbach, Ingo ; Strachan, Alejandro ; Tadmor, Ellad BModelling and simulation in materials science and engineering, 2020-06, Vol.28 (4), p.43001 [Periódico revisado por pares]United States: IOP PublishingTexto completo disponível |
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Material Type: Artigo
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Multi-Fidelity Physics-Constrained Neural Network and Its Application in Materials ModelingLiu, Dehao ; Wang, YanJournal of mechanical design (1990), 2019-12, Vol.141 (12) [Periódico revisado por pares]ASMETexto completo disponível |
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Material Type: Artigo
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Development of multi-scale computational frameworks to solve fusion materials science challengesLasa, Ane ; Blondel, Sophie ; Cusentino, M. A. ; Dasgupta, Dwaipayan ; Hatton, Peter John ; Marian, Jaime ; Perez, Danny ; Setyawan, Wahyu ; Uberuaga, B. P. ; Yu, Q. ; Wirth, Brian D.Journal of nuclear materials, 2024-03, Vol.594 [Periódico revisado por pares]United States: ElsevierTexto completo disponível |
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Material Type: Artigo
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Bayesian neural networks for uncertainty quantification in data-driven materials modelingOlivier, Audrey ; Shields, Michael D. ; Graham-Brady, LoriComputer methods in applied mechanics and engineering, 2021-12, Vol.386, p.114079, Article 114079 [Periódico revisado por pares]Amsterdam: Elsevier B.VTexto completo disponível |
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Material Type: Artigo
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Intelligent-ReaxFF: Evaluating the reactive force field parameters with machine learningGuo, Feng ; Wen, Yu-Shi ; Feng, Shi-Quan ; Li, Xiao-Dong ; Li, Heng-Shuai ; Cui, Shou-Xin ; Zhang, Zhen-Rong ; Hu, Hai-Quan ; Zhang, Gui-Qing ; Cheng, Xin-LuComputational materials science, 2020-02, Vol.172, p.109393, Article 109393 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
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Material Type: Artigo
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Computational insights into ionic conductivity of transition metal electrode materials for metal-ion batteries - A reviewAksyonov, D.A. ; Boev, A.O. ; Fedotov, S.S. ; Abakumov, A.M.Solid state ionics, 2023-05, Vol.393, p.116170, Article 116170 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
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Material Type: Artigo
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Magnetic transitions in CO adsorption on graphene-based surfacesVallejo, E. ; López Pérez, P.A.Physics letters. A, 2022-02, Vol.425, p.127883, Article 127883 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
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Material Type: Artigo
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Uncertainty quantification in molecular dynamics studies of the glass transition temperaturePatrone, Paul N. ; Dienstfrey, Andrew ; Browning, Andrea R. ; Tucker, Samuel ; Christensen, StephenPolymer (Guilford), 2016-03, Vol.87, p.246-259 [Periódico revisado por pares]Elsevier LtdTexto completo disponível |