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Material Type: Artigo
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Observation and characterization of the smallest borospherene, B28 − and B28Wang, Ying-Jin ; Zhao, Ya-Fan ; Li, Wei-Li ; Jian, Tian ; Chen, Qiang ; You, Xue-Rui ; Ou, Ting ; Zhao, Xiao-Yun ; Zhai, Hua-Jin ; Li, Si-Dian ; Li, Jun ; Wang, Lai-ShengThe Journal of chemical physics, 2016-02, Vol.144 (6), p.064307-064307 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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Regularized SCAN functionalBartók, Albert P. ; Yates, Jonathan R.The Journal of chemical physics, 2019-04, Vol.150 (16), p.161101-161101 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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The ORCA quantum chemistry program packageNeese, Frank ; Wennmohs, Frank ; Becker, Ute ; Riplinger, ChristophThe Journal of chemical physics, 2020-06, Vol.152 (22), p.224108-224108 [Periódico revisado por pares]Melville: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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Quantum ESPRESSO toward the exascaleGiannozzi, Paolo ; Baseggio, Oscar ; Bonfà, Pietro ; Brunato, Davide ; Car, Roberto ; Carnimeo, Ivan ; Cavazzoni, Carlo ; de Gironcoli, Stefano ; Delugas, Pietro ; Ferrari Ruffino, Fabrizio ; Ferretti, Andrea ; Marzari, Nicola ; Timrov, Iurii ; Urru, Andrea ; Baroni, StefanoThe Journal of chemical physics, 2020-04, Vol.152 (15), p.154105-154105 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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Diffusion with resetting in a logarithmic potentialRay, Somrita ; Reuveni, ShlomiThe Journal of chemical physics, 2020-06, Vol.152 (23), p.234110-234110 [Periódico revisado por pares]Melville: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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Gaussian and plane-wave mixed density fitting for periodic systemsSun, Qiming ; Berkelbach, Timothy C. ; McClain, James D. ; Chan, Garnet Kin-LicThe Journal of chemical physics, 2017-10, Vol.147 (16), p.164119-164119 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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The Molpro quantum chemistry packageWerner, Hans-Joachim ; Knowles, Peter J. ; Manby, Frederick R. ; Black, Joshua A. ; Doll, Klaus ; Heßelmann, Andreas ; Kats, Daniel ; Köhn, Andreas ; Korona, Tatiana ; Kreplin, David A. ; Ma, Qianli ; Miller, Thomas F. ; Mitrushchenkov, Alexander ; Peterson, Kirk A. ; Polyak, Iakov ; Rauhut, Guntram ; Sibaev, MaratThe Journal of chemical physics, 2020-04, Vol.152 (14), p.144107-144107 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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Perspective: Dissipative particle dynamicsEspañol, Pep ; Warren, Patrick B.The Journal of chemical physics, 2017-04, Vol.146 (15), p.150901-150901 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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From atom-precise nanoclusters to superatom materialsAikens, Christine M. ; Jin, Rongchao ; Roy, Xavier ; Tsukuda, TatsuyaThe Journal of chemical physics, 2022-05, Vol.156 (17), p.170401-170401 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
10 |
Material Type: Artigo
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Coarse graining molecular dynamics with graph neural networksHusic, Brooke E. ; Charron, Nicholas E. ; Lemm, Dominik ; Wang, Jiang ; Pérez, Adrià ; Majewski, Maciej ; Krämer, Andreas ; Chen, Yaoyi ; Olsson, Simon ; de Fabritiis, Gianni ; Noé, Frank ; Clementi, CeciliaThe Journal of chemical physics, 2020-11, Vol.153 (19), p.194101-194101 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |