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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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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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4 |
Material Type: Artigo
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Alchemical and structural distribution based representation for universal quantum machine learningFaber, Felix A. ; Christensen, Anders S. ; Huang, Bing ; von Lilienfeld, O. AnatoleThe Journal of chemical physics, 2018-06, Vol.148 (24), p.241717-241717 [Periódico revisado por pares]United StatesTexto 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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6 |
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 |
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Material Type: Artigo
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Automatic selection of atomic fingerprints and reference configurations for machine-learning potentialsImbalzano, Giulio ; Anelli, Andrea ; Giofré, Daniele ; Klees, Sinja ; Behler, Jörg ; Ceriotti, MicheleThe Journal of chemical physics, 2018-06, Vol.148 (24), p.241730-241730 [Periódico revisado por pares]United StatesTexto completo disponível |
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8 |
Material Type: Artigo
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Scalable molecular dynamics on CPU and GPU architectures with NAMDPhillips, James C. ; Hardy, David J. ; Maia, Julio D. C. ; Stone, John E. ; Ribeiro, João V. ; Bernardi, Rafael C. ; Buch, Ronak ; Fiorin, Giacomo ; Hénin, Jérôme ; Jiang, Wei ; McGreevy, Ryan ; Melo, Marcelo C. R. ; Radak, Brian K. ; Skeel, Robert D. ; Singharoy, Abhishek ; Wang, Yi ; Roux, Benoît ; Aksimentiev, Aleksei ; Luthey-Schulten, Zaida ; Kalé, Laxmikant V. ; Schulten, Klaus ; Chipot, Christophe ; Tajkhorshid, EmadThe Journal of chemical physics, 2020-07, Vol.153 (4), p.044130-044130 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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9 |
Material Type: Artigo
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Sparse learning of stochastic dynamical equationsBoninsegna, Lorenzo ; Nüske, Feliks ; Clementi, CeciliaThe Journal of chemical physics, 2018-06, Vol.148 (24), p.241723-241723 [Periódico revisado por pares]United StatesTexto completo disponível |
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10 |
Material Type: Artigo
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A force field of Li+, Na+, K+, Mg2+, Ca2+, Cl−, and SO42− in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ionsZeron, I. M. ; Abascal, J. L. F. ; Vega, C.The Journal of chemical physics, 2019-10, Vol.151 (13) [Periódico revisado por pares]Texto completo disponível |