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 TitleAuthors / EditorsDate
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On the resolution of identity Coulomb energy approximation in density functional theory Skylaris, Chris-Kriton; Gagliardi, Laura; Handy, Nicholas C.; Ioannou, Andrew G.; ... Willetts, Andrew 2000
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EPR and theoretical studies of the reduction product of the fulvenephosphaallene system Chentit, Mostafa; Sidorenkova Cruz Gonzalez, Elena; Choua, Sylvie; Geoffroy, Michel; ... Bernardinelli, Gérald Hugues 2001
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The EPMD-LMTO program for electron–positron momentum density calculations in solids Barbiellini-Amidei, Bernardo Gaetano; Dugdale, S.B.; Jarlborg, Thomas N. 2003
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Adsorption of cinchonidine on platinum: a DFT insight in the mechanism of enantioselective hydrogenation of activated ketones Vargas, Angelo; Buergi, Thomas; Baiker, Alfons 2004
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Generalization of the Kohn-Sham Equations with Constrained Electron Density (KSCED) Formalism and its Time-Dependent Response Theory Formulation Casida, Mark E.; Wesolowski, Tomasz Adam 2004
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DFT study of mixed-valent Mn(II/III) hexacyanide cluster Daul, Claude; Rauzy, Cédrick; Decurtins, Silvio; Franz, Patrick; Hauser, Andreas 2005
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Vibrational and electronic circular dichroism of Δ-TRISPHAT [tris(tetrachlorobenzenediolato)phosphate(V)] anion Bas, Delphine; Buergi, Thomas; Lacour, Jérôme; Vachon, Jérôme; Weber, Jacques 2005
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ESR/DFT study of bis-iminophosphorane cation radicals Matni, Adil; Boubekeur, Leila; Grosshans, Philippe; Mézailles, Nicolas; ... Geoffroy, Michel 2007
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Electron paramagnetic resonance study of spin delocalization in some paramagnetic systems containing heteroatoms Adkine, Prashant Madhukar 2008
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Developement and applications of non-empirical methods for modelin electronic structure in condensed phase Kaminski, Jakub Wojciech 2010
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The first transition metal iodato peroxido complex: the synthesis, vibrational spectra and crystal structure from powder diffraction data of K3[V2O2(O2)4(IO3)]·H2O Šimuneková, Mária; Schwendt, Peter; Chrappová, Jana; Smrčok, Ľubomir; ... van Beek, Wouter 2013
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DFT study of the influence of the environment on the spin-crossover behavior of transition metal complexes: the case study of Co(II) tris(2,2'-bpyridine) in Zeolite Y and oxalate networks Missana, Andrea 2019