Computation of Magnetic Exchange Couplings in Photoexcited Systems Based on KS-DFT von David, Grégoire, Le Guennic, Boris

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Promoting exchange coupling in (CpiPr5)2Gd2X3 complexes von Grégoire, David, Boris Le Guennic, Reta, Daniel

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Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory von David, Grégoire, Wennmohs, Frank, Neese, Frank, Ferré, Nicolas

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On Entangled Singlet Pure Diradicals von Trinquier, Georges, David, Grégoire, Veillon, Elohan, Malrieu, Jean-Paul

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Qualitative Views on the Polyradical Character of Long Acenes von Trinquier, Georges, David, Grégoire, Malrieu, Jean-Paul

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Consistent Evaluation of Magnetic Exchange Couplings in Multicenter Compounds in KS-DFT: The Recomposition Method von David, Grégoire, Ferré, Nicolas, Le Guennic, Boris

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Modeling interactions between rubidium atom and magnetometer cell wall molecules von David, Grégoire, Wibowo-Teale, Andrew M., Rogers, David M.

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What governs magnetic exchange couplings in radical-bridged dinuclear complexes? von David, Grégoire, Duplaix-Rata, Gwenhaël, Le Guennic, Boris

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How Vine Shoots as Fillers Impact the Biodegradation of PHBV-Based Composites von David, Gregoire, Michel, Julie, Gastaldi, Emmanuelle, Gontard, Nathalie, Angellier-Coussy, Helene

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Revisiting magnetic exchange couplings in heterodinuclear complexes through the decomposition method in KS-DFT von Duplaix-Rata, Gwenhaël, Le Guennic, Boris, David, Grégoire

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On the prediction of permeability and relative permeability from pore size distributions von Ecay, Lionel, Grégoire, David, Pijaudier-Cabot, Gilles

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Consistent spin decontamination of broken-symmetry calculations of diradicals von David, Grégoire, Trinquier, Georges, Malrieu, Jean-Paul

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Optimizing Molecular Geometries in Strong Magnetic Fields von Irons, Tom J. P, David, Grégoire, Teale, Andrew M

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Mitigating the Impact of Cellulose Particles on the Performance of Biopolyester-Based Composites by Gas-Phase Esterification von David, Grégoire, Gontard, Nathalie, Angellier-Coussy, Hélène

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A molecular density functional theory for associating fluids in 3D geometries von Barthes, Antoine, Bernet, Thomas, Grégoire, David, Miqueu, Christelle

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Recognizing the long-term impacts of plastic particles for preventing distortion in decision-making von Gontard, Nathalie, David, Grégoire, Guilbert, Alice, Sohn, Joshua

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What Are the Physical Contents of Hubbard and Heisenberg Hamiltonian Interactions Extracted from Broken Symmetry DFT Calculations in Magnetic Compounds? von David, Grégoire, Guihéry, Nathalie, Ferré, Nicolas

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Difficulty of the evaluation of the barrier height of an open-shell transition state between closed shell minima: The case of small C4n rings von David, Grégoire, Ben Amor, Nadia, Zeng, Tao, Suaud, Nicolas, Trinquier, Georges, Malrieu, Jean-Paul

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Using life cycle assessment to quantify the environmental benefit of upcycling vine shoots as fillers in biocomposite packaging materials von David, Grégoire, Croxatto Vega, Giovanna, Sohn, Joshua, Nilsson, Anna Ekman, Hélias, Arnaud, Gontard, Nathalie, Angellier-Coussy, Hélène

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Meso-scale modelling of the size effect on the fracture process zone of concrete von Grassl, Peter, Grégoire, David, Rojas Solano, Laura, Pijaudier-Cabot, Gilles

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