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1 |
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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2 |
Material Type: Artigo
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Aiming at an accurate prediction of vibrational and electronic spectra for medium-to-large molecules: An overviewBloino, Julien ; Baiardi, Alberto ; Biczysko, MalgorzataInternational journal of quantum chemistry, 2016-11, Vol.116 (21), p.1543-1574 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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3 |
Material Type: Artigo
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Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium-to-large molecular systemsPiccardo, Matteo ; Bloino, Julien ; Barone, VincenzoInternational journal of quantum chemistry, 2015-08, Vol.115 (15), p.948-982 [Periódico revisado por pares]United States: Blackwell Publishing LtdTexto completo disponível |
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4 |
Material Type: Artigo
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Uncertainty quantification in thermochemistry, benchmarking electronic structure computations, and Active Thermochemical TablesRuscic, BrankoInternational journal of quantum chemistry, 2014-09, Vol.114 (17), p.1097-1101 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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5 |
Material Type: Artigo
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First principles view on chemical compound space: Gaining rigorous atomistic control of molecular propertiesvon Lilienfeld, O. AnatoleInternational journal of quantum chemistry, 2013-06, Vol.113 (12), p.1676-1689 [Periódico revisado por pares]Hoboken: Wiley Subscription Services, Inc., A Wiley CompanyTexto completo disponível |
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6 |
Material Type: Artigo
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Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM dataSalvadori, Andrea ; Del Frate, Gianluca ; Pagliai, Marco ; Mancini, Giordano ; Barone, VincenzoInternational journal of quantum chemistry, 2016-11, Vol.116 (22), p.1731-1746 [Periódico revisado por pares]United States: Blackwell Publishing LtdTexto completo disponível |
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7 |
Material Type: Artigo
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QCTFF: On the construction of a novel protein force fieldPopelier, Paul L. A.International journal of quantum chemistry, 2015-08, Vol.115 (16), p.1005-1011 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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8 |
Material Type: Artigo
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Determination of total dietary fibre and available carbohydrates: A rapid integrated procedure that simulates in vivo digestionMcCleary, Barry V. ; Sloane, Naomi ; Draga, AnnaStarch, 2015-09, Vol.67 (9-10), p.860-883 [Periódico revisado por pares]Weinheim: Blackwell Publishing LtdTexto completo disponível |
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9 |
Material Type: Artigo
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Benchmarking density functionals in conjunction with Grimme's dispersion correction for noble gas dimers (Ne2, Ar2, Kr2, Xe2, Rn2)Kovács, Attila ; Cz. Dobrowolski, Jan ; Ostrowski, Sławomir ; Rode, Joanna E.International journal of quantum chemistry, 2017-05, Vol.117 (9), p.n/a [Periódico revisado por pares]Hoboken: Wiley Subscription Services, IncTexto completo disponível |
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10 |
Material Type: Artigo
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Influence of technological processing of wheat grain on starch digestibility and resistant starch contentStrbova, Lenka ; Bradova, Jana ; Sedlacek, Tibor ; Holasova, Marie ; Fiedlerova, Vlasta ; Dvoracek, Václav ; Smrckova, PetraStarch - Stärke, 2016-07, Vol.68 (7-8), p.593-602 [Periódico revisado por pares]Weinheim: Blackwell Publishing LtdTexto completo disponível |