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Material Type: Artigo
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Reduced Kinetic Schemes of Complex Reaction Systems: Fossil and Biomass-Derived Transportation FuelsRANZI, ELISEO ; FRASSOLDATI, ALESSIO ; STAGNI, ALESSANDRO ; PELUCCHI, MATTEO ; CUOCI, ALBERTO ; FARAVELLI, TIZIANOInternational journal of chemical kinetics, 2014-09, Vol.46 (9), p.512-542 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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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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Material Type: Artigo
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Development of a Joint Hydrogen and Syngas Combustion Mechanism Based on an Optimization ApproachVarga, Tamás ; Olm, Carsten ; Nagy, Tibor ; Zsély, István Gy ; Valkó, Éva ; Pálvölgyi, Róbert ; Curran, Henry. J. ; Turányi, TamásInternational journal of chemical kinetics, 2016-08, Vol.48 (8), p.407-422 [Periódico revisado por pares]United States: Blackwell Publishing LtdTexto completo disponível |
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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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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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Material Type: Artigo
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Automatic Mechanism and Kinetic Model Generation for Gas- and Solution-Phase Processes: A Perspective on Best Practices, Recent Advances, and Future ChallengesVan de Vijver, Ruben ; Vandewiele, Nick M. ; Bhoorasingh, Pierre L. ; Slakman, Belinda L. ; Seyedzadeh Khanshan, Fariba ; Carstensen, Hans-Heinrich ; Reyniers, Marie-Françoise ; Marin, Guy B. ; West, Richard H. ; Van Geem, Kevin M.International journal of chemical kinetics, 2015-04, Vol.47 (4), p.199-231 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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Material Type: Artigo
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Development of an Ethanol Combustion Mechanism Based on a Hierarchical Optimization ApproachOlm, Carsten ; Varga, Tamás ; Valkó, Éva ; Hartl, Sandra ; Hasse, Christian ; Turányi, TamásInternational journal of chemical kinetics, 2016-08, Vol.48 (8), p.423-441 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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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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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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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 |