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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Structure‐function relationships of starch componentsVamadevan, Varatharajan ; Bertoft, EricDie Stärke, 2015-01, Vol.67 (1-2), p.55-68 [Periódico revisado por pares]Weinheim: Verlag ChemieTexto completo disponível |
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12 |
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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13 |
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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14 |
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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15 |
Material Type: Artigo
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Green synthesis method of silver nanoparticles using starch as capping agent applied the methodology of surface responseOrtega‐Arroyo, Lesli ; Martin‐Martinez, Eduardo San ; Aguilar‐Mendez, Miguel A ; Cruz‐Orea, Alfredo ; Hernandez‐Pérez, Isaias ; Glorieux, ChristDie Stärke, 2013-09, Vol.65 (9), p.814-821 [Periódico revisado por pares]Weinheim: WILEY‐VCH VerlagTexto completo disponível |
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16 |
Material Type: Artigo
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Intrinsic reaction coordinate: Calculation, bifurcation, and automated searchMaeda, Satoshi ; Harabuchi, Yu ; Ono, Yuriko ; Taketsugu, Tetsuya ; Morokuma, KeijiInternational journal of quantum chemistry, 2015-03, Vol.115 (5), p.258-269 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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17 |
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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18 |
Material Type: Artigo
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Gelatinization and rheological properties of starchAi, Yongfeng ; Jane, Jay‐linDie Stärke, 2015-03, Vol.67 (3-4), p.213-224 [Periódico revisado por pares]Weinheim: Verlag ChemieTexto completo disponível |
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19 |
Material Type: Artigo
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A general method to describe intersystem crossing dynamics in trajectory surface hoppingMai, Sebastian ; Marquetand, Philipp ; González, LeticiaInternational journal of quantum chemistry, 2015-09, Vol.115 (18), p.1215-1231 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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20 |
Material Type: Artigo
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Fourier series of atomic radial distribution functions: A molecular fingerprint for machine learning models of quantum chemical propertiesvon Lilienfeld, O. Anatole ; Ramakrishnan, Raghunathan ; Rupp, Matthias ; Knoll, AaronInternational journal of quantum chemistry, 2015-08, Vol.115 (16), p.1084-1093 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |