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Material Type: Artigo
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Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap SpaceLu, Tian ; Chen, FeiwuThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-04, Vol.117 (14), p.3100-3108 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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MXene: A New Family of Promising Hydrogen Storage MediumHu, Qianku ; Sun, Dandan ; Wu, Qinghua ; Wang, Haiyan ; Wang, Libo ; Liu, Baozhong ; Zhou, Aiguo ; He, JulongThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-12, Vol.117 (51), p.14253-14260 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Brightly Blue and Green Emitting Cu(I) Dimers for Singlet Harvesting in OLEDsLeitl, Markus J ; Küchle, Fritz-Robert ; Mayer, Hermann A ; Wesemann, Lars ; Yersin, HartmutThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-11, Vol.117 (46), p.11823-11836 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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A Density-Functional Theory-Based Neural Network Potential for Water Clusters Including van der Waals CorrectionsMorawietz, Tobias ; Behler, JörgThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-08, Vol.117 (32), p.7356-7366 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory CalculationsBrandenburg, Jan Gerit ; Alessio, Maristella ; Civalleri, Bartolomeo ; Peintinger, Michael F ; Bredow, Thomas ; Grimme, StefanThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-09, Vol.117 (38), p.9282-9292 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Atmospheric Significance of Water Clusters and Ozone–Water ComplexesAnglada, Josep M ; Hoffman, Gerald J ; Slipchenko, Lyudmila V ; M.Costa, Marilia ; Ruiz-López, Manuel F ; Francisco, Joseph SThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-10, Vol.117 (40), p.10381-10396 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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On the Physical Nature of Halogen Bonds: A QTAIM StudySyzgantseva, Olga A ; Tognetti, Vincent ; Joubert, LaurentThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-09, Vol.117 (36), p.8969-8980 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Physically-Motivated Force Fields from Symmetry-Adapted Perturbation TheoryMcDaniel, Jesse G ; Schmidt, J.RThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-03, Vol.117 (10), p.2053-2066 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Solvent-Induced Luminescence Quenching: Static and Time-Resolved X‑Ray Absorption Spectroscopy of a Copper(I) Phenanthroline ComplexPenfold, T. J ; Karlsson, S ; Capano, G ; Lima, F. A ; Rittmann, J ; Reinhard, M ; Rittmann-Frank, M. H ; Braem, O ; Baranoff, E ; Abela, R ; Tavernelli, I ; Rothlisberger, U ; Milne, C. J ; Chergui, MThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-06, Vol.117 (22), p.4591-4601 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave functionRoemelt, Michael ; Neese, FrankThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-04, Vol.117 (14), p.3069-3083 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |