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 TitleAuthors / EditorsDate
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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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A density functional especially designed for hydrogen-only systems Chermette, Henry; Razafinjanahary, Holy; Carrion, Lionel 1997
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A theoretical study of the spectroscopic properties of B2H6 and of a series of BxHyz- species (x = 1-12, y = 3-14, z = 0-2): From BH3 to B12H122- Sethio, Daniel; Lawson Daku, Latevi Max; Hagemann, Hans-Rudolf 2016
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Approximation to the classical Coulomb energy for atoms Tran, Fabien 2003
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Breaking down the CDW of 1T-TiSe2 with STM Spera, Marcello 2019
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Characterization of spin-crossover and related transition metal complexes within density functional theory Vargas, Alfredo 2009
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Combined computational and experimental study of inorganic fluorides, hydrides and borohydrides D'Anna, Vincenza 2013
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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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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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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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Computation of oscillator strengths from Kohn-Sham wave functions : the example of small lithium clusters Gardet, Georges; Rogemond, François; Chermette, Henry 1995
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Computational study of the vibrational spectroscopy properties of boron-hydrogen compounds: Mg(B3H8)2, CB9H10 and CB11H12 Sethio, Daniel; Lawson Daku, Latevi Max; Hagemann, Hans-Rudolf 2017
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Critical evaluation of the effect of anharmonicity and dispersion interactions using density functional theory on structural and spectroscopic properties of selected inorganic compounds Sethio, Daniel 2017
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Density functional calculations of the structures and bond energies of Cr(CO)6 and (h6-C6H6)Cr(CO)2(CX) (X=O,S) complexes Furet, Eric; Weber, Jacques 1995
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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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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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Density Functional Theory with approximate kinetic energy functionals applied to hydrogen bonds Wesolowski, Tomasz Adam 1997
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Density-functional investigation of the excited state properties and the Jahn-Teller effect in [CrX6]3- (X=Cl,Br) Bellafrouh, Khalid; Daul, Claude; Güdel, Hans-Ulrich; Gilardoni, François; Weber, Jacques 1995
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Development of Frozen-Density Embedding theory methods with correlated wavefunctions Zech, Alexander 2019
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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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