Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
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1 |
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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2 |
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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3 |
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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4 |
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, EmadJournal 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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5 |
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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6 |
Material Type: Artigo
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Perspective on integrating machine learning into computational chemistry and materials scienceWestermayr, Julia ; Gastegger, Michael ; Schütt, Kristof T. ; Maurer, Reinhard J.The Journal of chemical physics, 2021-06, Vol.154 (23), p.230903-230903 [Periódico revisado por pares]United StatesTexto completo disponível |
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7 |
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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8 |
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 |
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9 |
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 |
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10 |
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 |