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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Implementation of ab initio multiple spawning in the Molpro quantum chemistry packageLevine, Benjamin G. ; Coe, Joshua D. ; Virshup, Aaron M. ; Martínez, Todd J.Chemical physics, 2008-05, Vol.347 (1-3), p.3-16 [Periódico revisado por pares]Texto completo disponível |
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2 |
Material Type: Artigo
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Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchangeNeese, Frank ; Wennmohs, Frank ; Hansen, Andreas ; Becker, UteChemical physics, 2009-02, Vol.356 (1-3), p.98-109 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
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3 |
Material Type: Artigo
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Effect of hydrogen bonding on the infrared absorption intensity of OH stretch vibrationsAthokpam, Bijyalaxmi ; Ramesh, Sai G. ; McKenzie, Ross H.Chemical physics, 2017-05, Vol.488-489, p.43-54 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
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4 |
Material Type: Artigo
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Molecular dynamics study of the thermal conductivity in nanofluidsTopal, I. ; Servantie, J.Chemical physics, 2019-01, Vol.516, p.147-151 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
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5 |
Material Type: Artigo
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Vacuum field in a cavity, light-mediated vibrational coupling, and chemical reactivityZhdanov, Vladimir P.Chemical physics, 2020-07, Vol.535, p.110767, Article 110767 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
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6 |
Material Type: Artigo
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A DFT study on protic solvent assisted tautomerization of heterocyclic thiocarbonylsJayasree, Elambalassery G. ; Sreedevi, SooryaChemical physics, 2020-02, Vol.530, p.110650, Article 110650 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
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7 |
Material Type: Artigo
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Facile synthesis of metal-organic framework UiO-66 for adsorptive removal of methylene blue from waterSong, Xue ; Yang, Pan ; Wu, Dongxue ; Zhao, Pengxiang ; Zhao, Xiaochong ; Yang, Lijun ; Zhou, YuanlinChemical physics, 2020-03, Vol.531, p.110655, Article 110655 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
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8 |
Material Type: Artigo
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The LXCat project: Electron scattering cross sections and swarm parameters for low temperature plasma modelingPancheshnyi, S. ; Biagi, S. ; Bordage, M.C. ; Hagelaar, G.J.M. ; Morgan, W.L. ; Phelps, A.V. ; Pitchford, L.C.Chemical physics, 2012-04, Vol.398, p.148-153 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
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9 |
Material Type: Artigo
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Quantum control of electronic fluxes during adiabatic attosecond charge migration in degenerate superposition states of benzeneJia, Dongming ; Manz, Jörn ; Paulus, Beate ; Pohl, Vincent ; Tremblay, Jean Christophe ; Yang, YonggangChemical physics, 2017-01, Vol.482, p.146-159 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
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10 |
Material Type: Artigo
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On the HSAB based estimate of charge transfer between adsorbates and metal surfacesKokalj, AntonChemical physics, 2012-01, Vol.393 (1), p.1-12 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |