Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
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1 |
Material Type: Artigo
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Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigationRivelino, Roberto ; Cabral, B.J. Costa ; Coutinho, Kaline ; Canuto, SylvioChemical physics letters, 2005-05, Vol.407 (1), p.13-17 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
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Material Type: Artigo
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Electronic polarization of liquid water converged Monte-Carlo quantum mechanics results for the multipole momentsKaline Rabelo Coutinho R C Guedes; B J Costa Cabral; Sylvio CanutoChemical Physics Letters Amsterdam v. 369, n. 3-4, p. 345-353, 2003Amsterdam 2003Acesso online |
3 |
Material Type: Artigo
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Electronic polarization in liquid acetonitrile a sequential Monte Carlo/quantum mechanics investigationRoberto Rivelino B J Costa Cabral; Kaline Rabelo Coutinho; Sylvio CanutoChemical Physics Letters v. 407, n. 1-3. p. 13-17, 2005Amsterdam 2005Acesso online |
4 |
Material Type: Artigo
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Electronic polarization of liquid water converged Monte-Carlo quantum mechanics results for the multipole momentsKaline Rabelo Coutinho R C Guedes; B J Costa Cabral; Sylvio CanutoChemical Physics Letters Amsterdam v. 369, n. 3-4, p. 345-353, 2003Amsterdam 2003Acesso online |
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Material Type: Artigo
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Exploring host–guest complexation mechanisms by a molecular dynamics/quantum mechanics/continuum solvent model approachYe, Renlong ; Nie, Xuemei ; Zhou, Yumei ; Wong, Chung F. ; Gong, Xuedong ; Jiang, Wei ; Tang, Weihua ; Wang, Yan A. ; Heine, Thomas ; Zhou, BaojingChemical physics letters, 2016-03, Vol.648, p.170-177 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
6 |
Material Type: Artigo
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Understanding the Stokes shift and nonlinear optical behavior of 1-nitro-2-phenylethane: A sequential Monte Carlo/Quantum Mechanics discussionAlmeida, Franco F. ; Modesto-Costa, Lucas ; da Cunha, Antonio R. ; Santos, Darlisson A. ; Andrade-Filho, Tarciso ; Gester, RodrigoChemical physics letters, 2022-10, Vol.804, p.139867, Article 139867 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
7 |
Material Type: Artigo
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Catalytic mechanism of the ruthenium-catalyzed benzonitrile hydrogenation: Insights from quantum mechanics calculationsHuo, Rui-Ping ; Song, Zhen ; Zhang, Xiang ; Zhang, Cai-FengChemical physics letters, 2022-09, Vol.803, p.139803, Article 139803 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
8 |
Material Type: Artigo
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Quasi-classical trajectory and quantum mechanics study of the reaction H( 2S) + NH → N( 4S) + H 2Han, Boran ; Yang, Huan ; Zheng, Yujun ; Varandas, António J.C.Chemical physics letters, 2010-06, Vol.493 (4), p.225-228 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
9 |
Material Type: Artigo
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Molecular structure in non-Born–Oppenheimer quantum mechanicsCafiero, Mauricio ; Adamowicz, LudwikChemical physics letters, 2004-03, Vol.387 (1), p.136-141 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
10 |
Material Type: Artigo
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Quasi-classical trajectory and quantum mechanics study of the reaction H(2S)+NH→N(4S)+H2Han, Boran ; Yang, Huan ; Zheng, Yujun ; Varandas, António J.C.Chemical physics letters, 2010-06, Vol.493 (4-6), p.225-228 [Periódico revisado por pares]Texto completo disponível |