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 TitleAuthors / EditorsDate
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Nonadditive kinetic potentials from inverted Kohn-Sham problem Banafsheh, Mojdeh; Wesolowski, Tomasz Adam 2018
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Linearized orbital-free embedding potential in self-consistent calculations Dulak, Marcin; Kaminski, Jakub Wojciech; Wesolowski, Tomasz Adam 2009
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Orbital-free effective embedding potential: Density-matrix functional theory case Pernal, Katarzyna; Wesolowski, Tomasz Adam 2009
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The chemiionization reactions Ce + O and Ce + O2: Assignment of the observed chemielectron bands Todorova, Tanya K.; Infante, Ivan; Gagliardi, Laura; Dyke, John M. 2009
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Comment on "On the original proof by reductio ad absurdum of the Hohenberg-Kohn theorem for many-electron Coulomb systems" Szczepanik, W.; Dulak, M.; Wesolowski, Tomasz Adam 2007
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Pocket and Antipocket conformations for the CH4@C84 endohedral fullerene Moughal Shahi, Abdul Rehaman; Gagliardi, Laura; Pyykkö, Pekka 2007
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Theoretical Study of Neutral and Cationic Complexes Involving Phenol Tran, Fabien; Wesolowski, Tomasz Adam 2005
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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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Interaction-induced magnetic field asymmetry of nonlinear mesoscopic electrical transport Buttiker, Markus 2005
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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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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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Link between the Kinetic- and Exchange-Energy Functionals in the Generalized Gradient Approximation Tran, Fabien; Wesolowski, Tomasz Adam 2002
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Dissociation reaction of N8 azapentalene to 4N2: A theoretical study Gagliardi, Laura; Evangelisti, Stefano; Bernhardsson, Anders; Lindh, Roland; Roos, Björn O. 2000
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Density functional investigation of the mechanism of the selective catalytic reduction of NO by NH3 over vanadium oxide model clusters Gilardoni, François; Weber, Jacques; Baiker, Alfons 1997
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Numerical evaluation of the internal orbitally resolved chemical hardness tensor in density functional theory Grigorov, Martin; Weber, Jacques; Chermette, Henry; Tronchet, Jean Marcel Julien 1997
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Kohn-Sham equations with constrained electron density : the effect of various kinetic energy functional parametrizations on the ground state molecular properties Wesolowski, Tomasz Adam; Weber, Jacques 1997
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Band structure of solids from clusters SCF potentials Nour, Safouh; Chermette, Henry 1995
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Comparison of the performance of various gradient corrected exchange and correlation functionals in density functional theory. Case studies of CO and N2O molecules Chermette, Henry; Lembarki, A.; Gulbinat, Peter; Weber, Jacques 1995
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Complete Active Space Configuration Interaction calculations with optimized orbitals: application to Li2 Evangelisti, Stefano; Bendazzoli, Gian Luigi; Gagliardi, Laura 1995
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Full configuration interaction study of the ground state of closed-shell cyclic PPP polyenes Bendazzoli, Gian Luigi; Evangelisti, Stefano; Gagliardi, Laura 1994
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