Publications by authors named "Gregoire David"

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

J Phys Chem Lett· October 2024

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Promoting exchange coupling in (Cp)GdX complexes.
Grégoire David, Boris Le Guennic, Daniel Reta

Chem Commun (Camb)· October 2024

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

J Chem Phys· July 2024

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

J Phys Chem A· May 2024

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

Phys Chem Chem Phys· March 2024

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

J Chem Phys· February 2024

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

Phys Chem Chem Phys· May 2023

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

J Chem Theory Comput· January 2023

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An Embedded Fragment Method for Molecules in Strong Magnetic Fields.
Benjamin T Speake, Tom J P Irons, Meilani Wibowo, Andrew G Johnson, Grégoire David

J Chem Theory Comput· December 2022

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Biocomposites from poly(3-hydroxybutyrate-co-3-hydroxyvalerate) and lignocellulosic fillers: Processes stored in data warehouse structured by an ontology.
Mélanie Munch, Patrice Buche, Stéphane Dervaux, Amélie Breysse, Marie-Alix Berthet, Grégoire David

Data Brief· June 2022

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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 C rings.
Grégoire David, Nadia Ben Amor, Tao Zeng, Nicolas Suaud, Georges Trinquier

J Chem Phys· June 2022

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Early remodeling of the colonic mucosa after allogeneic hematopoietic stem cells transplantation: An open-label controlled pilot study on 19 patients.
Emmanuel Coron, Elise Esnaud, Patrice Chevallier, Anne Bessard, Enrique Perez Cuadrado-Robles, Grégoire David

United European Gastroenterol J· October 2021

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Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: a Comparison between Energy- and Variance-Based Approaches.
Grégoire David, Tom J P Irons, Adam E A Fouda, James W Furness, Andrew M Teale

J Chem Theory Comput· September 2021

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

J Chem Theory Comput· April 2021

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Challenges for large scale simulation: general discussion.
Jan Gerit Brandenburg, Kieron Burke, Bartolomeo Civalleri, Daniel J Cole, Gábor Csányi, Grégoire David

Faraday Discuss· December 2020

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

J Chem Phys· November 2020

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[Pancreatic insufficiency : diagnostic insufficiency ?].
Vincent Dombre, Alain Schoepfer, Mariola Marx, Maxime Robert, Sébastien Godat, Grégoire David

Rev Med Suisse· September 2020

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Improved evaluation of spin-polarization energy contributions using broken-symmetry calculations.
Grégoire David, Nicolas Ferré, Georges Trinquier, Jean-Paul Malrieu

J Chem Phys· August 2020

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Eco-Conversion of Two Winery Lignocellulosic Wastes into Fillers for Biocomposites: Vine Shoots and Wine Pomaces.
Grégoire David, Micaela Vannini, Laura Sisti, Paola Marchese, Annamaria Celli

Polymers (Basel)· July 2020

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Decay processes in buildings close to the sea induced by marine aerosol: Salt depositions inside construction materials.
Héctor Morillas, Fernando França de Mendonça Filho, Hannelore Derluyn, Maite Maguregui, David Grégoire

Sci Total Environ· June 2020

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Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory.
Tom J P Irons, Lucy Spence, Grégoire David, Benjamin T Speake, Trygve Helgaker

J Phys Chem A· February 2020

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How Vine Shoots as Fillers Impact the Biodegradation of PHBV-Based Composites.
Grégoire David, Julie Michel, Emmanuelle Gastaldi, Nathalie Gontard, Hélène Angellier-Coussy

Int J Mol Sci· December 2019

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[Abecedary of colonic polyps].
Paraskevi Archanioti, Aurélie Bornand, Christine Sempoux, Sheila Unger, Alain Schoepfer, Grégoire David

Rev Med Suisse· August 2019

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Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs.
Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali, Anthony Ferté, Grégoire David

J Chem Theory Comput· June 2019

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

Polymers (Basel)· January 2019

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