Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
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11 |
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 |
12 |
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 |
13 |
Material Type: Artigo
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Understanding chemical and physical mechanisms in atomic layer depositionRichey, Nathaniel E. ; de Paula, Camila ; Bent, Stacey F.The Journal of chemical physics, 2020-01, Vol.152 (4), p.040902-040902 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
14 |
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 |
15 |
Material Type: Artigo
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Selected configuration interaction dressed by perturbationGarniron, Yann ; Scemama, Anthony ; Giner, Emmanuel ; Caffarel, Michel ; Loos, Pierre-FrançoisThe Journal of chemical physics, 2018-08, Vol.149 (6), p.064103-064103 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
16 |
Material Type: Artigo
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Δ-machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD(T) level of theoryNandi, Apurba ; Qu, Chen ; Houston, Paul L. ; Conte, Riccardo ; Bowman, Joel M.The Journal of chemical physics, 2021-02, Vol.154 (5), p.051102-051102 [Periódico revisado por pares]United StatesTexto completo disponível |
17 |
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 |
18 |
Material Type: Artigo
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Extension of the D3 dispersion coefficient modelCaldeweyher, Eike ; Bannwarth, Christoph ; Grimme, StefanThe Journal of chemical physics, 2017-07, Vol.147 (3), p.034112-034112 [Periódico revisado por pares]United StatesTexto completo disponível |
19 |
Material Type: Artigo
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Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theoryGarniron, Yann ; Scemama, Anthony ; Loos, Pierre-François ; Caffarel, MichelThe Journal of chemical physics, 2017-07, Vol.147 (3), p.034101-034101 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
20 |
Material Type: Artigo
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Diagrammatic theory of magnetic and quadrupolar contributions to sum-frequency generation in composite systemsNoblet, Thomas ; Busson, BertrandThe Journal of chemical physics, 2024-01, Vol.160 (2) [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |