Computational Chemist

Antoine Goujon, Lou Rocard, Thomas Cauchy, Piétrick Hudhomme. An Imine Photocyclization as an Alternative to the Pictet–Spengler Reaction for the Synthesis of AzaBenzannulated Perylenediimide Dyes. Journal of Organic Chemistry, American Chemical Society, 2020, ⟨10.1021/acs.joc.0c00600⟩. ⟨hal-02644780⟩

Jules Leguy, Thomas Cauchy, Marta Glavatskikh, Béatrice Duval, Benoit da Mota. EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation. Journal of Cheminformatics, Chemistry Central Ltd. and BioMed Central, 2020, 12 (1), ⟨10.1186/s13321-020-00458-z⟩. ⟨hal-02946012⟩

Mariia Hruzd, Lou Rocard, Antoine Goujon, Magali Allain, Thomas Cauchy, et al.. Desymmetrization of Perylenediimide Bay Regions Using Selective Suzuki–Miyaura Reactions from Dinitro Substituted Derivatives. Chemistry - A European Journal, Wiley-VCH Verlag, 2020, 26 (68), pp.15881-15891. ⟨10.1002/chem.202003420⟩. ⟨hal-03084676⟩

Rayane El-Berjawi, Lou Rocard, Antoine Goujon, Thomas Cauchy, Piétrick Hudhomme. Visible-Light-Mediated Synthesis of AzaBenzannulated Perylenediimide-Based Light-Harvesting Dyads. Journal of Organic Chemistry, American Chemical Society, 2020, 85 (19), pp.12252-12261. ⟨10.1021/acs.joc.0c01497⟩. ⟨hal-03084678⟩

Nataliya Plyuta, Vladimir Kokozay, Thomas Cauchy, Narcis Avarvari, Evgeny Goreshnik, et al.. Solvent Dependent Prototropic Tautomerism in a Schiff Base Derived from o ‐Vanillin and 2‐Aminobenzylalcohol. ChemistrySelect, Wiley, 2019, 4 (27), pp.7858-7865. ⟨10.1002/slct.201902118⟩. ⟨hal-02357059⟩

Lou Rocard, Danylo Hatych, Thomas Chartier, Thomas Cauchy, Piétrick Hudhomme. Original Suzuki-Miyaura Coupling Using Nitro Derivatives for the Synthesis of Perylenediimide-Based Multimers. European Journal of Organic Chemistry, Wiley-VCH Verlag, 2019, 2019 (47), pp.7635-7643. ⟨10.1002/ejoc.201901319⟩. ⟨hal-02785957⟩

Marta Glavatskikh, Jules Leguy, Gilles Hunault, Thomas Cauchy, Benoit da Mota. Dataset’s chemical diversity limits the generalizability of machine learning predictions. Journal of Cheminformatics, Chemistry Central Ltd. and BioMed Central, 2019, 11 (1), ⟨10.1186/s13321-019-0391-2⟩. ⟨hal-02644756⟩

Clément Dalinot, Victorien Jeux, Lionel Sanguinet, Thomas Cauchy, Magali Allain, et al.. Prediction of the Synthesis of Spiro Derivatives by Double Intramolecular Aromatic Electrophilic Substitution Using Reactivity Indices. ACS Omega, ACS Publications, 2019, 4 (3), pp.4571-4583. ⟨10.1021/acsomega.8b03368⟩. ⟨hal-02467135⟩

Cécile Mézière, Magali Allain, Cristina Oliveras-Gonzalez, Thomas Cauchy, Nicolas Vanthuyne, et al.. Tetrathiafulvalene-[2.2]paracyclophanes: Synthesis, crystal structures, and chiroptical properties. Chirality, Wiley, 2018, Proceedings 16th International Conference on Chiroptical Spectroscopy, Rennes France 2017, 30 (5), pp.568-575. ⟨10.1002/chir.22831⟩. ⟨hal-02092308⟩

Thomas Cauchy, Flavia Pop, Jérôme Cuny, Narcis Avarvari. Conformational Study and Chiroptical Properties of Chiral Dimethyl-Ethylenedithio-Tetrathiafulvalene (DM-EDT-TTF). CHIMIA, Schweizerische Chemische Gesellschaft, 2018, 72 (6), pp.389-393. ⟨10.2533/chimia.2018.389⟩. ⟨hal-02044126⟩

Béatrice Gillon, Albert Hammerschmied, Arsen Gukasov, Alain Cousson, Thomas Cauchy, et al.. H-Mediated Magnetic Interactions between Layers in a 2D Mn II -Dicyanamide Polymer: Neutron Diffraction, DFT, and Quantum Monte Carlo Calculations. European Journal of Inorganic Chemistry, Wiley-VCH Verlag, 2018, 2018 (3-4), pp.278-288. ⟨10.1002/ejic.201700971⟩. ⟨hal-02888967⟩

Ewen Touzé, Sylvie Dabos-Seignon, Thomas Cauchy, Frédéric Gohier, Charles Cougnon. Electrode grafting by oxidation of an amine catalyzed by a ferrocenyl “antenna” through intramolecular electron transfer. Electrochemistry Communications, Elsevier, 2017, 82, pp.52-55. ⟨10.1016/j.elecom.2017.07.021⟩. ⟨hal-02363087⟩

Thomas Biet, Thomas Cauchy, Qinchao Sun, Jie Ding, Andreas Hauser, et al.. Triplet state CPL active helicene-dithiolene platinum bipyridine complexes. Chemical Communications, Royal Society of Chemistry, 2017, 53 (66), pp.9210-9213. ⟨10.1039/c7cc05198k⟩. ⟨hal-01579651⟩

Caroline Rouger, Séverine Derbré, Béatrice Charreau, Angélique Pabois, Thomas Cauchy, et al.. Lepidotol A from Mesua lepidota inhibits inflammatory and immune mediators in human endothelial cells. Journal of natural products, 2015, 78 (9), pp.2187-2197. ⟨10.1021/acs.jnatprod.5b00222⟩. ⟨hal-01391725⟩

Esmah Belhadj, Abdelkrim El-Ghayoury, Thomas Cauchy, Magali Allain, Miloud Mazari, et al.. Tetrathiafulvalene-Based Phenanthroline Ligands: Synthesis, Crystal Structures, and Electronic Properties. European Journal of Inorganic Chemistry, Wiley-VCH Verlag, 2014, 2014 (24), pp.3912-3919. ⟨10.1002/ejic.201402073⟩. ⟨hal-02888978⟩

Matteo Atzori, Flavia Pop, Thomas Cauchy, Maria Laura Mercuri, Narcis Avarvari. Thiophene-benzoquinones: synthesis, crystal structures and preliminary coordination chemistry of derived anilate ligands. Organic and Biomolecular Chemistry, Royal Society of Chemistry, 2014, 12 (43), pp.8752-8763. ⟨10.1039/C4OB01582G⟩. ⟨hal-03084640⟩

Azzam Charaf-Eddin, Thomas Cauchy, Francois-Xavier Felpin, Denis Jacquemin. Vibronic spectra of organic electronic chromophores. RSC Advances, Royal Society of Chemistry, 2014, 4 (98), pp.55466-55472. ⟨10.1039/c4ra10731d⟩. ⟨hal-02142373⟩

Fabrice Pointillart, Boris Le Guennic, T. Cauchy, Stéphane Golhen, Olivier Cador, et al.. A Series of Tetrathiafulvalene-based Lanthanide Complexes Displaying Either Single Molecule Magnet or Luminescence. Direct Magnetic and Photo-Physical Correlations in the Ytterbium Analogue. Inorganic Chemistry, American Chemical Society, 2013, 52, pp.5978-5990. ⟨10.1021/ic400253m⟩. ⟨hal-00839882⟩

Flavia Pop, François Riobé, Sabine Seifert, Thomas Cauchy, Jie Ding, et al.. Tetrathiafulvalene-1,3,5-triazines as (Multi)Donor–Acceptor Systems with Tunable Charge Transfer: Structural, Photophysical, and Theoretical Investigations. Bioinorganic chemistry, Elsevier, 2013, 52 (9), pp.5023. ⟨10.1021/ic3027336⟩. ⟨hal-01114108⟩

Flavia Pop, S. Laroussi, Thomas Cauchy, Carlos Gómez-García, John-D. Wallis, et al.. Tetramethyl-Bis(ethylenedithio)-Tetrathiafulvalene (TM-BEDT-TTF) Revisited: Crystal Structures, Chiroptical Properties, Theoretical Calculations, and a Complete Series of Conducting Radical Cation Salts. Chirality, Wiley, 2013, 25 (8), pp.466-474. ⟨10.1002/chir.22210⟩. ⟨hal-01390657⟩

Cyprien Lemouchi, Konstantinos Iliopoulos, Leokadiya Zorina, Sergey Simonov, Pawel Wzietek, et al.. Crystalline Arrays of Pairs of Molecular Rotors: Correlated Motion, Rotational Barriers, and Space-Inversion Symmetry Breaking Due to Conformational Mutations. Journal of the American Chemical Society, American Chemical Society, 2013, 135 (25), pp.9366-9376. ⟨10.1021/ja4044517⟩. ⟨hal-03084635⟩

Thomas Biet, Arnaud Fihey, Thomas Cauchy, Nicolas Vanthuyne, Christian Roussel, et al.. Ethylenedithio--Tetrathiafulvalene--Helicenes: Electroactive Helical Precursors with Switchable Chiroptical Properties. Chemistry - A European Journal, Wiley-VCH Verlag, 2013, 19 (39), pp.13160-13167. ⟨10.1002/chem.201301095⟩. ⟨hal-01086724⟩

Thomas Biet, Thomas Cauchy, Narcis Avarvari. Electroactive Tetrathiafulvalenyl-1,2,3-triazoles by Click Chemistry: Cu- versus Ru-Catalyzed Azide-Alkyne Cycloaddition Isomers. Chemistry - A European Journal, Wiley-VCH Verlag, 2012, 18 (50), pp.16097-16103. ⟨10.1002/chem.201201905⟩. ⟨hal-01390637⟩

Diana Branzea, Arnaud Fihey, Thomas Cauchy, Abdelkrim El-Ghayoury, Narcis Avarvari. Tetrathiafulvalene-Triazine-Dipyridylamines as Multifunctional Ligands for Electroactive Complexes: Synthesis, Structures, and Theoretical Study. Inorganic Chemistry, American Chemical Society, 2012, 51 (15), pp.8545-8556. ⟨10.1021/ic301117h⟩. ⟨hal-03084629⟩

Fabrice Pointillart, Adrien Bourdolle, Thomas Cauchy, Olivier Maury, Yann Le Gal, et al.. In solution sensitization of Er(III) luminescence by the 4-tetrathiafulvalene-2,6-pyridinedicarboxylic acid dimethyl antenna ligand. Inorganic Chemistry, American Chemical Society, 2012, 51 (2), pp.978-84. ⟨10.1021/ic202045a⟩. ⟨hal-00836834⟩

Flavia Pop, Diana-G. Branzea, Thomas Cauchy, Narcis Avarvari. Bimetallic neutral palladium (II) bis(dithiolene) complex: Unusual synthesis, structural and theoretical study. Comptes Rendus Chimie, Institut de France Académie des Sciences, 2012, 15 (10), pp.904-910. ⟨10.1016/j.crci.2012.03.007⟩. ⟨hal-03344539⟩

Dora Demeter, Theodulf Rousseau, Philippe Leriche, Thomas Cauchy, Riccardo Po, et al.. Manipulation of the Open-Circuit Voltage of Organic Solar Cells by Desymmetrization of the Structure of Acceptor-Donor-Acceptor Molecules. Advanced Functional Materials, Wiley, 2011, 21 (22), pp.4379-4387. ⟨10.1002/adfm.201101508⟩. ⟨hal-03084624⟩

Emilie Ripaud, Philippe Leriche, Nicolas Cocherel, Thomas Cauchy, Pierre Frère, et al.. Tristhienylphenylamine – extended dithiafulvene hybrids as bifunctional electroactive species. Organic and Biomolecular Chemistry, Royal Society of Chemistry, 2011, 9 (4), pp.1034-1040. ⟨10.1039/c0ob00471e⟩. ⟨hal-03084626⟩

Silvia Gomez-Coca, Thomas Cauchy, Eliseo Ruiz. Extended Fe4 butterfly complexes: theoretical analysis of magnetic properties and magnetostructural maps. Dalton Transactions, Royal Society of Chemistry, 2010, 39 (20), pp.4832. ⟨10.1039/B925699G⟩. ⟨hal-03084618⟩

Fabrice Pointillart, Thomas Cauchy, Olivier Maury, Yann Le Gal, Stéphane Golhen, et al.. Tetrathiafulvalene-amido-2-pyridine-N-oxide as efficient charge-transfer antenna ligand for the sensitization of Yb(III) luminescence in a series of lanthanide paramagnetic coordination complexes. Chemistry - A European Journal, Wiley-VCH Verlag, 2010, 16, pp.11926--41. ⟨10.1002/chem.201001450⟩. ⟨hal-01151359⟩

Mitsushiro Nomura, Thomas Cauchy, Marc Fourmigué. Radical CpNi(dithiolene) and CpNi(diselenolene) complexes:Synthetic rooutes and molecular properties. Coordination Chemistry Reviews, Elsevier, 2010, 254 (13-14), pp.1406-1418. ⟨10.1016/j.ccr.2009.11.010⟩. ⟨hal-00502089⟩

Akira Miyazaki, Yoshiyuki Ogyu, Frédéric Justaud, Lahcène Ouahab, Thomas Cauchy, et al.. Synthesis, Molecular Structure, Properties, and Electronic Structures of [Cp*(dppe)FeC≡C-TTFMe3][PF6]n (n = 0, 1): Electronic Coupling between the Inorganic and Organic Electrophores. Organometallics, American Chemical Society, 2010, 29 (20), pp.4628-4638. ⟨10.1021/om100763x⟩. ⟨hal-00860881⟩

Fabrice Pointillart, Thomas Cauchy, Yann Le Gal, Stéphane Golhen, Olivier Cador, et al.. Experimental and Theoretical Studies on Photophysical Properties: Tuning Redox-Active Amido-Tetrathiafulvalene Derivatives in Paramagnetic Coordination Complexes. Inorganic Chemistry, American Chemical Society, 2010, 49 (4), pp.1947-1960. ⟨10.1021/ic9023426⟩. ⟨hal-00917078⟩

Fabrice Pointillart, Thomas Cauchy, Yann Le Gal, Stéphane Golhen, Olivier Cador, et al.. Binuclear Cu(II) coordination complex involving cis-tetrathiafulvalene-bis-amido-2-pyridine-N-oxide as bi-anionic ligand: a robust molecular precursor toward magnetic conducting materials.. Chemical Communications, Royal Society of Chemistry, 2010, 46, pp.4947--4949. ⟨10.1039/c0cc00672f⟩. ⟨hal-01151347⟩

Marc Fourmigué, Thomas Cauchy, Mitsushiro Nomura. Experimental and theoretical evaluation of magnetic coupling in organometallic radicals: the eloquent case of face-to-face CpCp interactions. CrystEngComm, Royal Society of Chemistry, 2009, 11 (8), pp.1491-1501. ⟨10.1039/b823200h⟩. ⟨hal-00405775⟩

Eduard Cremades, Thomas Cauchy, Joan Cano, Eliseo Ruiz. Can theoretical methods go beyond the experimental data? The case of molecular magnetism.. Dalton Transactions, Royal Society of Chemistry, 2009, pp.5873-8. ⟨10.1039/b902745a⟩. ⟨hal-00861581⟩

Thomas Cauchy, Eliseo Ruiz, Santiago Alvarez. Exchange interactions in a Fe5 complex: A theoretical study using density functional theory. Inorganica Chimica Acta Reviews, Elsevier, 2008, 361 (14-15), pp.3832-3835. ⟨10.1016/j.ica.2008.02.011⟩. ⟨hal-03084560⟩

Joan Cano, Thomas Cauchy, Eliseo Ruiz, Constantinos Milios, Constantinos Stoumpos, et al.. On the origin of ferromagnetism in oximato-based [Mn 3 O] 7+ triangles. Dalton Transactions, Royal Society of Chemistry, 2008, pp.234-240. ⟨10.1039/b710055h⟩. ⟨hal-03084522⟩

Olivier Jeannin, Rodolphe Clérac, Thomas Cauchy, Marc Fourmigué. Ferromagnetic Interactions in Heterobimetallic Chains Formed through the Secondary Coordination of Dithiolene Complexes. Inorganic Chemistry, American Chemical Society, 2008, 47 (22), pp.10656-10661. ⟨10.1021/ic801343b⟩. ⟨hal-00344385⟩

L. Gomez, B. Bussery-Honvault, T. Cauchy, M. Bartolomei, D. Cappelletti, et al.. Global fits of new intermolecular ground state potential energy surfaces for N2–H2 and N2–N2 van der Waals dimers. Chemical Physics Letters, Elsevier, 2007, 445 (4-6), pp.99-107. ⟨10.1016/j.cplett.2007.07.053⟩. ⟨hal-03084506⟩

L. Gomez B. Bussery-Honvault T. Cauchy M. Bartolomei D. Cappelletti F. Pirani. Global fits of new intermolecular ground state potential energy surfaces for N2-H2 and N2-N2 van der Waals dimers. Chemical Physics Letters, Elsevier, 2007, 445 (4-6), pp.99-107. ⟨hal-00186005⟩

E. Carolina Sanudo, Thomas Cauchy, Eliseo Ruiz, Rebecca H. Laye, Olivier Roubeau, et al.. Molecules Composed of Two Weakly Magnetically Coupled [MnIII 4] Clusters. Inorganic Chemistry, American Chemical Society, 2007, 46, pp. 9045-9047. ⟨10.1021/ic701467y⟩. ⟨hal-00696162⟩

Thomas Cauchy, Eliseo Ruiz, Olivier Jeannin, Mitsushiro Nomura, Marc Fourmigué. Strong magnetic interactions through weak bonding interactions in organometallic radicals: combined experimental and theoretical study.. Chemistry - A European Journal, Wiley-VCH Verlag, 2007, 13 (31), pp.8858-66. ⟨10.1002/chem.200700081⟩. ⟨hal-00189178⟩

Thomas Cauchy, Eliseo Ruiz, Santiago Alvarez. Exchange coupling interactions in a Fe6 complex: A theoretical study using density functional theory. Physica B: Condensed Matter, Elsevier, 2006, 384 (1-2), pp.116-119. ⟨10.1016/j.physb.2006.05.167⟩. ⟨hal-02644844⟩

Thomas Cauchy, Eliseo Ruiz, Santiago Alvarez. Magnetostructural Correlations in Polynuclear Complexes: The Fe 4 Butterflies. Journal of the American Chemical Society, American Chemical Society, 2006, 128 (49), pp.15722-15727. ⟨10.1021/ja0641498⟩. ⟨hal-02644830⟩

Mitsushiro Nomura, Thomas Cauchy, Michel Geoffroy, Prashant Adkine, Marc Fourmigué. [CpNi(dithiolene)] (and diselenolene) neutral radical complexes.. Inorganic Chemistry, American Chemical Society, 2006, 45 (20), pp.8194-204. ⟨10.1021/ic0608546⟩. ⟨hal-00256337⟩

Eliseo Ruiz, Antonio Rodríguez-Fortea, Javier Tercero, Thomas Cauchy, Carlo Massobrio. Exchange coupling in transition-metal complexes via density-functional theory: Comparison and reliability of different basis set approaches. Journal of Chemical Physics, American Institute of Physics, 2005, 123 (7), pp.074102. ⟨10.1063/1.1999631⟩. ⟨hal-02644823⟩

Jules Leguy, Thomas Cauchy, Béatrice Duval, Benoit da Mota. Des réseaux de neurones pour prédire des distances interatomiques extraites d'une base de données ouverte de calculs en chimie quantique. Extraction et Gestion des connaissances, EGC 2019, Jan 2019, Metz, France. ⟨hal-02889078⟩

Thomas Cauchy, Benoit da Mota. Prédire une géométrie moléculaire convergée par des modèles d’apprentissage automatique. Workshop « L’intelligence artificielle pour la chimie des matériaux », Sep 2018, Thiais, France. ⟨hal-02889017⟩

Clément Dalinot, Clément Cabanetos, Thomas Cauchy, Lionel Sanguinet, Philippe Leriche. Synthèse de dérivés hétérocycliques du Spirobifluorène : limites et perspectives. Science et Technologie des Systèmes pi-Conjugués (SPIC), Oct 2015, Angers, France. ⟨hal-02886813⟩

Thomas Cauchy, Narcis Avarvari. Rationalisation par calculs TD-DFT des propriétés d’absorption et de dichroïsme circulaire de systèmes donneur-accepteur. Journées Scientifiques SCF Bretagne-Pays de Loire 2013, 2013, Brest (L’Aber-Wrac’h), France. ⟨hal-03343858⟩

Thomas Cauchy, S. Laroussi, Yohann Morille. Comment rationaliser par TD-DFT les propriétés d’absorption en UV-visible en restant compréhensible pour un chimiste ?. 14èmes Journées Francophones des Jeunes Physico-Chimistes (JFJPC 14), 2013, Frejus, France. ⟨hal-03343868⟩

Thomas Cauchy, Nuria Gallego, Pierre Frère. Etude des interactions soufre-soufre intramoléculaires : un stage revisité. Journée Chimie Théorique N. Gallego-Planas, 2013, Angers, France. ⟨hal-03343872⟩

Cyprien Lemouchi, Konstantinos Iliopoulos, Emilie Champigny, Denis Gindre, Michel Chrysos, et al.. Light-Driven Motion of Helical Rotors in Crystalline Molecular Machines. International Workshop on Nano and BioPhotonics (IWNBP) and French-Korean Meeting on Functional Material for Organic Optics, Electronics, and Devices (FUNMOOD), 2011, St Germain au Mont d'Or, France. ⟨hal-03344759⟩

Marta Glavatskikh, Jules Leguy, Benoit da Mota, Thomas Cauchy. Machine learning in prediction of DFT-derived geometries and energies.. Journées Scientifiques SCF-BPL 2019, Apr 2019, Trégastel, France. ⟨hal-02889045⟩

Cécile Mézière, Magali Allain, Cristina Oliveras-Gonzalez, Thomas Cauchy, Nicolas Vanthuyne, et al.. Tetrathiafulvalene-[2.2]paracyclophanes: Synthesis, chiral structures and chiroptical properties. Journées André Collet de la Chiralité, 2018, Noirmoutier, France. 2018. ⟨hal-02564566⟩

Clément Dalinot, Clément Cabanetos, Thomas Cauchy, Lionel Sanguinet, Philippe Leriche. Synthèse d’analogues du Spirobifluorène pour l’électronique organique.. Journées SCF, May 2015, Nantes, France. ⟨hal-02887212⟩

Caroline Rouger, Séverine Derbré, Thomas Cauchy, Marc Litaudon, Khalijah Awang, et al.. Lepidotols and Lepidotins: New Phenylcoumarins from Malaysian Mesua Species. 63rd international congress and annual meeting of the society for medicinal plant and natural product research (GA), Aug 2015, Budapest, Hungary. Planta Medica, 81, pp.PM124, 2015, ⟨10.1055/s-0035-1565501⟩. ⟨hal-02521265⟩

Thomas Cauchy, Yohann Morille. Les différences de densité comme outils de rationalisation des propriétés d’absorption en UV-visible dans un laboratoire de chimie organique !. RCTF2014 14ème Rencontre des Chimistes Théoriciens Francophones, 2014, Paris, France. 2014. ⟨hal-03344915⟩

Thomas Cauchy. Transfert de charge et effet d’antenne par TD-DFT. Une rationalisation par différence de densité électronique.. Journées de Chimie de Coordination de la Société Chimique de France., 2014, Rennes, France. 2014. ⟨hal-03347290⟩

Thomas Cauchy. UV-visible absorption and circular dichroism of TTF based donor acceptor systems. Time-Dependent-Density Functional Theory Conference, 2013, Nantes, France. 2013. ⟨hal-03343873⟩

A. Fihey, Thomas Cauchy, Narcis Avarvari. Etude théorique d’hélicènes fonctionalisés par un TTF. Journées Scientifiques SCF Bretagne-Pays de Loire 2011, 2011, Noirmoutier, France. 2011. ⟨hal-03343844⟩

Thomas Cauchy. Système magnétiques complexes avec des métaux de transition. Chimie. Université d'Angers, 2007. Français. ⟨tel-00346321⟩