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Material Type: Artigo
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Implementation strategies in phonopy and phono3pyTogo, Atsushi ; Chaput, Laurent ; Tadano, Terumasa ; Tanaka, IsaoJournal of physics. Condensed matter, 2023-09, Vol.35 (35), p.353001 [Periódico revisado por pares]England: IOP PublishingTexto completo disponível |
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Material Type: Artigo
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First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed SystemsBehler, JörgAngewandte Chemie International Edition, 2017-10, Vol.56 (42), p.12828-12840 [Periódico revisado por pares]Germany: Wiley Subscription Services, IncTexto completo disponível |
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Material Type: Artigo
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Controlling guest conformation for efficient purification of butadieneLiao, Pei-Qin ; Huang, Ning-Yu ; Zhang, Wei-Xiong ; Zhang, Jie-Peng ; Chen, Xiao-MingScience (American Association for the Advancement of Science), 2017-06, Vol.356 (6343), p.1193-1196 [Periódico revisado por pares]United States: American Association for the Advancement of ScienceTexto completo disponível |
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Material Type: Artigo
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More bang for your buck: Improved use of GPU nodes for GROMACS 2018Kutzner, Carsten ; Páll, Szilárd ; Fechner, Martin ; Esztermann, Ansgar ; Groot, Bert L. ; Grubmüller, HelmutJournal of computational chemistry, 2019-10, Vol.40 (27), p.2418-2431 [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |
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Material Type: Artigo
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Defective Metal‐Organic FrameworksDissegna, Stefano ; Epp, Konstantin ; Heinz, Werner R. ; Kieslich, Gregor ; Fischer, Roland A.Advanced materials (Weinheim), 2018-09, Vol.30 (37), p.e1704501-n/a [Periódico revisado por pares]Germany: Wiley Subscription Services, IncTexto completo disponível |
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Material Type: Artigo
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Reconfiguring active particles by electrostatic imbalanceYan, Jing ; Han, Ming ; Zhang, Jie ; Xu, Cong ; Luijten, Erik ; Granick, SteveNature materials, 2016-10, Vol.15 (10), p.1095-1099 [Periódico revisado por pares]England: Nature Publishing GroupTexto completo disponível |
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Material Type: Artigo
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Error-Mitigated Digital Quantum SimulationMcArdle, Sam ; Yuan, Xiao ; Benjamin, SimonPhysical review letters, 2019-05, Vol.122 (18), p.180501-180501, Article 180501 [Periódico revisado por pares]United States: American Physical SocietyTexto completo disponível |
8 |
Material Type: Artigo
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Ultrastrong coupling regimes of light-matter interactionForn-Díaz, P. ; Lamata, L. ; Rico, E. ; Kono, J. ; Solano, E.Reviews of modern physics, 2019-06, Vol.91 (2), p.025005, Article 025005 [Periódico revisado por pares]College Park: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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NAMD goes quantum: an integrative suite for hybrid simulationsMelo, Marcelo C R ; Bernardi, Rafael C ; Rudack, Till ; Scheurer, Maximilian ; Riplinger, Christoph ; Phillips, James C ; Maia, Julio D C ; Rocha, Gerd B ; Ribeiro, João V ; Stone, John E ; Neese, Frank ; Schulten, Klaus ; Luthey-Schulten, ZaidaNature methods, 2018-05, Vol.15 (5), p.351-354 [Periódico revisado por pares]United States: Nature Publishing GroupTexto completo disponível |
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Material Type: Artigo
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Advantageous crystalline-amorphous phase boundary for enhanced electrochemical water oxidationHan, HyukSu ; Choi, Heechae ; Mhin, Sungwook ; Hong, Yu-Rim ; Kim, Kang Min ; Kwon, Jiseok ; Ali, Ghulam ; Chung, Kyung Yoon ; Je, Minyeong ; Umh, Ha Nee ; Lim, Dong-Ha ; Davey, Kenneth ; Qiao, Shi-Zhang ; Paik, Ungyu ; Song, TaeseupEnergy & environmental science, 2019-01, Vol.12 (8), p.2443-2454 [Periódico revisado por pares]Cambridge: Royal Society of ChemistryTexto completo disponível |