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Study of Mn2+-doped fluoroperovskites by means of the Kohn-Sham Constrained Electron Density embedding formalism Garcia-Lastra, J.M.; Wesolowski, Tomasz Adam; Barriuso, M.T.; Aramburu, J.A.; Moreno, M. 2005
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Study of the physisorption of CO on the MgO(110) surface using the approach of Kohn-Sham equations with constrained electron density Wesolowski, Tomasz Adam; Vulliermet, Nathalie; Weber, Jacques 1998
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The basis set effect on the results of the minimization of the total energy bifunctional E[ρA,ρB] Dulak, Marcin; Wesolowski, Tomasz Adam 2005
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The energy-differences based exact criterion for testing approximations to the functional for the kinetic energy of non-interacting electrons Bernard, Yves A.; Dułak, Marcin; Kaminski, Jakub Wojciech; Wesolowski, Tomasz Adam 2008
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The Importance of Going beyond Coulombic Potential in Embedding Calculations for Molecular Properties: The Case of Iso-G for Biliverdin in Protein-Like Environment Fradelos, Georgios; Wesolowski, Tomasz Adam 2011
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The merits of the frozen-density embedding scheme to model solvatochromic shifts Neugebauer, Johannes; Louwerse, Manuel J.; Baerends, Evert J.; Wesolowski, Tomasz Adam 2005
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Theoretical Investigation of the Anion Binding Affinities of the Uranyl Salophene Complexes Brynda, Marcin; Wesolowski, Tomasz Adam; Wojciechowski, Kamil 2004
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Theoretical prediction of IR spectra of guest molecules in zeolites : the stretching frequency of CO adsorbed at various cationic sites in ZSM-5 Wesolowski, Tomasz Adam; Goursot, Annick; Weber, Jacques 2001
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Theoretical Study of Neutral and Cationic Complexes Involving Phenol Tran, Fabien; Wesolowski, Tomasz Adam 2005
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Theoretical Study of the Benzene Dimer by the Density-Functional-Theory Formalism Based on Electron-Density Partitioning Tran, Fabien; Weber, Jacques; Wesolowski, Tomasz Adam 2001
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Theoretical study of the physisorption of CO on metal oxide surfaces using the KSCED-DFT approach Vulliermet, Nathalie; Wesolowski, Tomasz Adam; Weber, Jacques 1998
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Thermal Desorption, Vibrational Spectroscopic, and DFT Computational Studies of the Complex Manganese Borohydrides Mn(BH4)2 and [Mn(BH4)4]2− Severa, Godwin; Hagemann, Hans-Rudolf; Longhini, Mose; Kaminski, Jakub Wojciech; ... Jensen, Craig M. 2010
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Water trapped in dibenzo-18-crown-6: theoretical and spectroscopic (IR, Raman) studies Dulak, Marcin; Bergougnant, Rémi; Fromm, Katharina M.; Hagemann, Hans-Rudolf; ... Wesolowski, Tomasz Adam 2006
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