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Material Type: Artigo
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Hydration structure of Na+, K+, F−, and Cl− in ambient and supercritical water: A quantum mechanics/molecular mechanics studyMa, HaiboInternational journal of quantum chemistry, 2014-08, Vol.114 (15), p.1006-1011 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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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 |
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Material Type: Artigo
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A Hybrid statistical mechanics-quantum chemical model for proton transfer in 5-azauracil and 6-azauracil in water solutionMarkova, Nadezhda ; Pejov, Ljupco ; Enchev, VenelinInternational journal of quantum chemistry, 2015-04, Vol.115 (8), p.477-485 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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Material Type: Artigo
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Special issue on machine learning and quantum mechanicsRupp, MatthiasInternational journal of quantum chemistry, 2015-08, Vol.115 (16), p.1003-1004 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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Material Type: Artigo
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Quantal cumulant mechanics and dynamics for multidimensional quantum many-body clustersShigeta, Yasuteru ; Inui, Tomoya ; Baba, Takeshi ; Okuno, Katsuki ; Kuwabara, Hiroyuki ; Kishi, Ryohei ; Nakano, MasayoshiInternational journal of quantum chemistry, 2013-02, Vol.113 (3), p.348-355 [Periódico revisado por pares]Hoboken: Wiley Subscription Services, Inc., A Wiley CompanyTexto completo disponível |
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Material Type: Artigo
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Quantum mechanics approaches to drug research in the era of structural chemogenomicsIlatovskiy, Andrey V. ; Abagyan, Ruben ; Kufareva, IrinaInternational journal of quantum chemistry, 2013-06, Vol.113 (12), p.1669-1675 [Periódico revisado por pares]Hoboken: Wiley Subscription Services, Inc., A Wiley CompanyTexto completo disponível |
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Material Type: Artigo
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Conformational preference and mechanism of decarboxylation of levodopa. A quantum dynamics/quantum mechanics studyElroby, Shabaan A. K. ; Ahmed, Ashour A. ; Hilal, Rifaat H.International journal of quantum chemistry, 2013-08, Vol.113 (16), p.1966-1974 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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Material Type: Artigo
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Integrated QM/polarizable MM/continuum approaches to model chiroptical properties of strongly interacting solute-solvent systemsCappelli, ChiaraInternational journal of quantum chemistry, 2016-11, Vol.116 (21), p.1532-1542 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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Material Type: Artigo
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A framework for machine-learning-augmented multiscale atomistic simulations on parallel supercomputersCaccin, Marco ; Li, Zhenwei ; Kermode, James R. ; De Vita, AlessandroInternational journal of quantum chemistry, 2015-08, Vol.115 (16), p.1129-1139 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
10 |
Material Type: Artigo
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Computational modeling of flow-induced anisotropy of polar ice for the EDML deep drilling site, Antarctica: The effect of rotation recrystallization and grain boundary migrationBargmann, Swantje ; Seddik, Hakime ; Greve, RalfInternational journal for numerical and analytical methods in geomechanics, 2012-05, Vol.36 (7), p.892-917 [Periódico revisado por pares]Chichester, UK: John Wiley & Sons, LtdTexto completo disponível |