Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
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Material Type: Artigo
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Constructing high-dimensional neural network potentials: A tutorial reviewBehler, JörgInternational journal of quantum chemistry, 2015-08, Vol.115 (16), p.1032-1050 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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2 |
Material Type: Artigo
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Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciencesBochevarov, Art D. ; Harder, Edward ; Hughes, Thomas F. ; Greenwood, Jeremy R. ; Braden, Dale A. ; Philipp, Dean M. ; Rinaldo, David ; Halls, Mathew D. ; Zhang, Jing ; Friesner, Richard A.International journal of quantum chemistry, 2013-09, Vol.113 (18), p.2110-2142 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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3 |
Material Type: Artigo
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Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systemsHimmetoglu, Burak ; Floris, Andrea ; de Gironcoli, Stefano ; Cococcioni, MatteoInternational journal of quantum chemistry, 2014-01, Vol.114 (1), p.14-49 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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4 |
Material Type: Artigo
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CRYSTAL14: A program for the ab initio investigation of crystalline solidsDovesi, Roberto ; Orlando, Roberto ; Erba, Alessandro ; Zicovich-Wilson, Claudio M. ; Civalleri, Bartolomeo ; Casassa, Silvia ; Maschio, Lorenzo ; Ferrabone, Matteo ; De La Pierre, Marco ; D'Arco, Philippe ; Noël, Yves ; Causà, Mauro ; Rérat, Michel ; Kirtman, BernardInternational journal of quantum chemistry, 2014-10, Vol.114 (19), p.1287-1317 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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5 |
Material Type: Artigo
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Gaussian approximation potentials: A brief tutorial introductionBartok, Albert P ; Csanyi, GáborInternational journal of quantum chemistry, 2015-08, Vol.115 (16), p.1051-1057 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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6 |
Material Type: Artigo
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Crystal structure representations for machine learning models of formation energiesFaber, Felix ; Lindmaa, Alexander ; von Lilienfeld, O. Anatole ; Armiento, RickardInternational journal of quantum chemistry, 2015-08, Vol.115 (16), p.1094-1101 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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7 |
Material Type: Artigo
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TD-DFT benchmarks: A reviewLaurent, Adèle D. ; Jacquemin, DenisInternational journal of quantum chemistry, 2013-09, Vol.113 (17), p.2019-2039 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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8 |
Material Type: Artigo
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Adaptive machine learning framework to accelerate ab initio molecular dynamicsBotu, Venkatesh ; Ramprasad, RampiInternational journal of quantum chemistry, 2015-08, Vol.115 (16), p.1074-1083 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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9 |
Material Type: Artigo
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Tensor product methods and entanglement optimization for ab initio quantum chemistrySzalay, Szilárd ; Pfeffer, Max ; Murg, Valentin ; Barcza, Gergely ; Verstraete, Frank ; Schneider, Reinhold ; Legeza, ÖrsInternational journal of quantum chemistry, 2015-10, Vol.115 (19), p.1342-1391 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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10 |
Material Type: Artigo
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Machine learning for quantum mechanics in a nutshellRupp, MatthiasInternational journal of quantum chemistry, 2015-08, Vol.115 (16), p.1058-1073 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |