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Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+ Fouqueau, Antony; Casida, Mark E.; Lawson Daku, Latevi Max; Hauser, Andreas; Neese, Frank 2005
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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 Study of Neutral and Cationic Complexes Involving Phenol Tran, Fabien; Wesolowski, Tomasz Adam 2005
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How useful are vibrational frequencies of isotopomeric O2 fragments for assessing local symmetry? Some simple systems and the vexing case of a galactose oxidase model Kinsinger, Christopher R.; Gherman, Benjamin F.; Gagliardi, Laura; Cramer, Christopher J. 2005
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Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+ Fouqueau, Antony; Mer, Sébastien; Casida, Mark E.; Lawson Daku, Latevi Max; ... Neese, Frank 2004
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Quantum Chemistry "Without Orbitals" - An Old Idea and Recent Developments Wesolowski, Tomasz Adam 2004
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Density Functional Study of a Helical Organic Cation Bas, Delphine; Morgantini, Pierre-Yves; Weber, Jacques; Wesolowski, Tomasz Adam 2003
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Gradient-free and gradient-dependent approximations in the total energy bifunctional for weakly overlapping electron densities Wesolowski, Tomasz Adam; Tran, Fabien 2003
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Approximation to the classical Coulomb energy for atoms Tran, Fabien 2003
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Development of Novel Computational Strategies to Match the Challenges of Supramolecular Chemistry, Biochemistry, and Materials Science Wesolowski, Tomasz Adam 2002
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Dynamic phenomena in barrelenephosphinyl radicals: a complementary approach by density matrix analysis of EPR spectra and DFT calculations Brynda, Marcin; Dutan, Elena Cosmina; Berclaz, Théo; Geoffroy, Michel 2002
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Link between the Kinetic- and Exchange-Energy Functionals in the Generalized Gradient Approximation Tran, Fabien; Wesolowski, Tomasz Adam 2002
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Comment on: "Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles" Phys. Rev. Lett., vol. 86 (2001) p.5954 by Kluener et al. Wesolowski, Tomasz Adam 2002
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Molecular integrals by numerical quadrature. I. Radial integration Lindh, Roland; Malmqvist, Per-Åke; Gagliardi, Laura 2001
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Progresses towards the advanced computational chemistry of increasingly complex systems Weber, Jacques 2000
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Theoretical investigation of the adsorption of methanol on the (110) surface of γ-alumina De Vito, David Antonio; Gilardoni, François; Kiwi-Minsker, Lioubov; Morgantini, Pierre-Yves; ... Weber, Jacques 1999
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Density functional theory with an approximate kinetic energy functional applied to study structure and stability of weak van der Waals complexes Wesolowski, Tomasz Adam; Ellinger, Yves; Weber, Jacques 1998
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Numerical evalutation of the internal orbitally resolved chemical hardness tensor : second order chemical reactivity through thermal density functional theory Grigorov, Martin G.; Weber, Jacques; Vulliermet, Nathalie; Chermette, Henry; Tronchet, Jean M.J. 1998
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A comparison of ground- and excited-state properties of gas phase and crystalline ruthenocene using density functional theory Gilardoni, François; Weber, Jacques; Hauser, Andreas; Daul, Claude 1998
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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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