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UV-VIS spectra of azo dyes in aqueous environment: a combined TD-DFT and molecular dynamics study
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Trans effect: withdrawing electrons from the reactive region
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Variational density study of the one-dimensional Hubbard model : the need for three-particle constraints
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Three particles constraint as linear inequalities in v2DM optimization
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Free energy profile of 'breathing' flexible porous frameworks
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Using density functional theory for estimating force field parameters
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A Khon-Sham-like model for the l-body reduced density matrix from a strongly-correlated reference
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The ground state elemental crystals as a benchmark set for solid state DFT properties
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Improving spin-(other)-orbit contributions to the g-tensor in a periodic DFT approach
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ACKS2: atom-condensed Khon Sham DFT approximated to second order