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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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Lithium-doping inverts the nanoscale electric field at the grain boundaries in Cu2ZnSn(S,Se)4 and increases photovoltaic efficiencyXin, H ; Vorpahl, S M ; Collord, A D ; Braly, I L ; Uhl, A R ; Krueger, B W ; Ginger, D S ; Hillhouse, H WPhysical chemistry chemical physics : PCCP, 2015-10, Vol.17 (37), p.23859-23866 [Periódico revisado por pares]EnglandTexto completo disponível |
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3 |
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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4 |
Material Type: Artigo
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Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron densityLefebvre, Corentin ; Rubez, Gaëtan ; Khartabil, Hassan ; Boisson, Jean-Charles ; Contreras-García, Julia ; Hénon, EricPhysical chemistry chemical physics : PCCP, 2017, Vol.19 (27), p.17928-17936 [Periódico revisado por pares]England: Royal Society of ChemistryTexto completo disponível |
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5 |
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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8 |
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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9 |
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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10 |
Material Type: Artigo
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Reweighted autoencoded variational Bayes for enhanced sampling (RAVE)Ribeiro, João Marcelo Lamim ; Bravo, Pablo ; Wang, Yihang ; Tiwary, PratyushThe Journal of chemical physics, 2018-08, Vol.149 (7), p.072301-072301 [Periódico revisado por pares]United StatesTexto completo disponível |