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Material Type: Artigo
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ABINIT: Overview and focus on selected capabilitiesRomero, Aldo H. ; Allan, Douglas C. ; Amadon, Bernard ; Antonius, Gabriel ; Applencourt, Thomas ; Baguet, Lucas ; Bieder, Jordan ; Bottin, François ; Bouchet, Johann ; Bousquet, Eric ; Bruneval, Fabien ; Brunin, Guillaume ; Caliste, Damien ; Côté, Michel ; Denier, Jules ; Dreyer, Cyrus ; Ghosez, Philippe ; Giantomassi, Matteo ; Gillet, Yannick ; Gingras, Olivier ; Hamann, Donald R. ; Hautier, Geoffroy ; Jollet, François ; Jomard, Gérald ; Martin, Alexandre ; Miranda, Henrique P. C. ; Naccarato, Francesco ; Petretto, Guido ; Pike, Nicholas A. ; Planes, Valentin ; Prokhorenko, Sergei ; Rangel, Tonatiuh ; Ricci, Fabio ; Rignanese, Gian-Marco ; Royo, Miquel ; Stengel, Massimiliano ; Torrent, Marc ; van Setten, Michiel J. ; Van Troeye, Benoit ; Verstraete, Matthieu J. ; Wiktor, Julia ; Zwanziger, Josef W. ; Gonze, XavierThe Journal of chemical physics, 2020-03, Vol.152 (12), p.124102-124102 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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Temperature dependence of the electronic structure of semiconductors and insulatorsPoncé, S ; Gillet, Y ; Laflamme Janssen, J ; Marini, A ; Verstraete, M ; Gonze, XThe Journal of chemical physics, 2015-09, Vol.143 (10), p.102813-102813 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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A walk through the approximations of ab initio multiple spawningMignolet, Benoit ; Curchod, Basile F. E.The Journal of chemical physics, 2018-04, Vol.148 (13), p.134110-134110 [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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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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Perspective: Magnetic skyrmions—Overview of recent progress in an active research fieldEverschor-Sitte, K. ; Masell, J. ; Reeve, R. M. ; Kläui, M.Journal of applied physics, 2018-12, Vol.124 (24) [Periódico revisado por pares]Texto 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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Guest Editorial: The dawn of gallium oxide microelectronicsHigashiwaki, Masataka ; Jessen, Gregg H.Applied physics letters, 2018-02, Vol.112 (6) [Periódico revisado por pares]Melville: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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Oxygen vacancies: The (in)visible friend of oxide electronicsGunkel, F. ; Christensen, D. V. ; Chen, Y. Z. ; Pryds, N.Applied physics letters, 2020-03, Vol.116 (12) [Periódico revisado por pares]Melville: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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Implicit self-consistent electrolyte model in plane-wave density-functional theoryMathew, Kiran ; Kolluru, V. S. Chaitanya ; Mula, Srinidhi ; Steinmann, Stephan N. ; Hennig, Richard G.The Journal of chemical physics, 2019-12, Vol.151 (23), p.234101-234101 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |