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Size extensivity of elastic properties of alkane fragments Radiom, Milad; Maroni, Plinio; Wesolowski, Tomasz Adam 2018
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Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: gas phase, linear solvent response, and non-linear response contributions Guerard, Jennifer J.; Tentscher, Peter R.; Seijo, Marianne; Samuel Arey, J. 2015
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Assessing Metal-Metal Multiple Bonds in Cr-Cr, Mo-Mo, and W-W Compounds and a Hypothetical U-U Compound: A Quantum Chemical Study Comparing DFT and Multireference Methods Li Manni, Giovanni; Dzubak, Allison L.; Mulla, Abbas; Brogden, David W.; ... Gagliardi, Laura 2012
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On the absorption spectrum and stability of Ag32+ in aqueous solution Dubois, Vincent; Seijo, Marianne; Archirel, Pierre 2004
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Local properties of quantum chemical systems: The LoProp approach Gagliardi, Laura; Lindh, Roland; Karlström, Gunnar 2004
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Nuclear magnetic resonance chemical shifts and paramagnetic field modifications in La2CuO4 Renold, S.; Heine, Thomas; Weber, Jacques; Meier, P.F. 2003
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A density functional investigation of the ground- and excited-state properties of ruthenocene Daul, Claude; Güdel, Hans-Ulrich; Weber, Jacques 1993