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 TitleAuthors / EditorsDate
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Adaptive grid technique for computer simulations of condensed matter using orbital-free embedding formalism Dulak, Marcin; Wesolowski, Tomasz Adam 2005
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Comparative Infra-Red, Raman, and Natural Bond Orbital Analyses of King's Sultam Hagemann, Hans-Rudolf; Dulak, Marcin; Chapuis, Christian; Wesolowski, Tomasz Adam; Jurczak, Janusz 2004
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Equilibrium Geometries of Noncovalently Bound Intermolecular Complexes Derived from Subsystem Formulation of Density Functional Theory Dulak, Marcin; Kaminski, Jakub Wojciech; Wesolowski, Tomasz Adam 2007
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Interaction energies in hydrogen-bonded systems: A testing ground for subsystem formulation of density-functional theory Kevorkyants, Ruslan; Dulak, Marcin; Wesolowski, Tomasz Adam 2006
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Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory Dulak, Marcin; Wesolowski, Tomasz Adam 2007
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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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Mechanism of Nitrate Reduction by Desulfovio desulfuricans Nitrate Reductase - A Theoretical Investigation Leopoldini, Monica; Russo, Nino; Toscano, Marirosa; Dulak, Marcin; Wesolowski, Tomasz Adam 2006
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Nonlinearity of the Bifunctional of the Nonadditive Kinetic Energy: Numerical Consequences in Orbital-Free Embedding Calculations Dulak, Marcin; Wesolowski, Tomasz Adam 2006
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On the electron leak problem in orbital-free embedding calculations Dulak, Marcin; Wesolowski, Tomasz Adam 2006
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One-Electron Equations for Embedded Electron Density and Their Applications to Study Electronic Structure of Atoms and Molecules in Condensed Phase Dulak, Marcin; Kevorkyants, Ruslan; Tran, Fabien; Wesolowski, Tomasz Adam 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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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