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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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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2 |
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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3 |
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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4 |
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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5 |
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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6 |
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 |
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7 |
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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8 |
Material Type: Artigo
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Constructing first-principles phase diagrams of amorphous LixSi using machine-learning-assisted sampling with an evolutionary algorithmArtrith, Nongnuch ; Urban, Alexander ; Ceder, GerbrandThe Journal of chemical physics, 2018-06, Vol.148 (24), p.241711-241711 [Periódico revisado por pares]Texto completo disponível |
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9 |
Material Type: Artigo
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Accurate statistical associating fluid theory for chain molecules formed from Mie segmentsLafitte, Thomas ; Apostolakou, Anastasia ; Avendaño, Carlos ; Galindo, Amparo ; Adjiman, Claire S ; Müller, Erich A ; Jackson, GeorgeThe Journal of chemical physics, 2013-10, Vol.139 (15), p.154504-154504 [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 |