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Material Type: Artigo
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Mean force kinetic theory applied to self-diffusion in supercritical Lennard-Jones fluidsScheiner, Brett ; Baalrud, Scott D.The Journal of chemical physics, 2020-05, Vol.152 (17) [Periódico revisado por pares]United States: American Institute of Physics (AIP)Texto completo disponível |
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Material Type: Artigo
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SchNet – A deep learning architecture for molecules and materialsSchütt, K. T. ; Sauceda, H. E. ; Kindermans, P.-J. ; Tkatchenko, A. ; Müller, K.-R.The Journal of chemical physics, 2018-06, Vol.148 (24), p.241722-241722 [Periódico revisado por pares]United StatesTexto completo disponível |
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Material Type: Artigo
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Excess electron states in reduced bulk anatase TiO2: comparison of standard GGA, GGA+U, and hybrid DFT calculationsFinazzi, Emanuele ; Di Valentin, Cristiana ; Pacchioni, Gianfranco ; Selloni, AnnabellaThe Journal of chemical physics, 2008-10, Vol.129 (15), p.154113-154113 [Periódico revisado por pares]United StatesTexto completo disponível |
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Material Type: Artigo
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Small angle neutron scattering from 1-alkyl-3-methylimidazolium hexafluorophosphate ionic liquids ( [ C n mim ] [ PF 6 ] , n = 4 , 6, and 8)Hardacre, Christopher ; Holbrey, John D ; Mullan, Claire L ; Youngs, Tristan G. A ; Bowron, Daniel TThe Journal of chemical physics, 2010-08, Vol.133 (7), p.074510-074510-7 [Periódico revisado por pares]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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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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Time-lagged autoencoders: Deep learning of slow collective variables for molecular kineticsWehmeyer, Christoph ; Noé, FrankThe Journal of chemical physics, 2018-06, Vol.148 (24), p.241703-241703 [Periódico revisado por pares]United StatesTexto completo disponível |
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Material Type: Artigo
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DFTB+, a software package for efficient approximate density functional theory based atomistic simulationsHourahine, B. ; Aradi, B. ; Blum, V. ; Bonafé, F. ; Buccheri, A. ; Camacho, C. ; Cevallos, C. ; Deshaye, M. Y. ; Dumitrică, T. ; Dominguez, A. ; Ehlert, S. ; Elstner, M. ; van der Heide, T. ; Hermann, J. ; Irle, S. ; Kranz, J. J. ; Köhler, C. ; Kowalczyk, T. ; Kubař, T. ; Lee, I. S. ; Lutsker, V. ; Maurer, R. J. ; Min, S. K. ; Mitchell, I. ; Negre, C. ; Niehaus, T. A. ; Niklasson, A. M. N. ; Page, A. J. ; Pecchia, A. ; Penazzi, G. ; Persson, M. P. ; Řezáč, J. ; Sánchez, C. G. ; Sternberg, M. ; Stöhr, M. ; Stuckenberg, F. ; Tkatchenko, A. ; Yu, V. W.-z. ; Frauenheim, T.The Journal of chemical physics, 2020-03, Vol.152 (12), p.124101-124101 [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 |