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11 |
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 |
12 |
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 |
13 |
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 |
14 |
Material Type: Artigo
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Natural triple excitations in local coupled cluster calculations with pair natural orbitalsRiplinger, Christoph ; Sandhoefer, Barbara ; Hansen, Andreas ; Neese, FrankThe Journal of chemical physics, 2013-10, Vol.139 (13), p.134101-134101 [Periódico revisado por pares]United StatesTexto completo disponível |
15 |
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 |
16 |
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 |
17 |
Material Type: Artigo
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Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learningBereau, Tristan ; DiStasio, Robert A. ; Tkatchenko, Alexandre ; von Lilienfeld, O. AnatoleThe Journal of chemical physics, 2018-06, Vol.148 (24), p.241706-241706 [Periódico revisado por pares]United StatesTexto completo disponível |
18 |
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 |
19 |
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 |
20 |
Material Type: Artigo
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Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systemsTancogne-Dejean, Nicolas ; Oliveira, Micael J. T. ; Andrade, Xavier ; Appel, Heiko ; Borca, Carlos H. ; Le Breton, Guillaume ; Buchholz, Florian ; Castro, Alberto ; Corni, Stefano ; Correa, Alfredo A. ; De Giovannini, Umberto ; Delgado, Alain ; Eich, Florian G. ; Flick, Johannes ; Gil, Gabriel ; Gomez, Adrián ; Helbig, Nicole ; Hübener, Hannes ; Jestädt, René ; Jornet-Somoza, Joaquim ; Larsen, Ask H. ; Lebedeva, Irina V. ; Lüders, Martin ; Marques, Miguel A. L. ; Ohlmann, Sebastian T. ; Pipolo, Silvio ; Rampp, Markus ; Rozzi, Carlo A. ; Strubbe, David A. ; Sato, Shunsuke A. ; Schäfer, Christian ; Theophilou, Iris ; Welden, Alicia ; Rubio, AngelThe Journal of chemical physics, 2020-03, Vol.152 (12), p.124119-124119 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |