Thomas Cauchy

Assistant Professor in Computational Chemistry at the University of Angers in the MOLTECH-Anjou lab.
90
Documents

Présentation

Publications

44
11
8
8
6
3
2
2
1
1
1
1
1
1
3
3
3
3
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
62
10
6
3
2
1
1
1
1

Publications

Deposit thumbnail

Chiral Truxene‐Based Self‐Assembled Cages: Triple Interlocking and Supramolecular Chirogenesis

Simon Séjourné , Antoine Labrunie , Clément Dalinot , David Canevet , Romain Guechaichia et al.

Angewandte Chemie, 2024, 136 (15), pp.e202400961. ⟨10.1002/ange.202400961⟩

Article dans une revue hal-04588941v1
Deposit thumbnail

Chiral diketopyrrolopyrrole dyes showing light emission in solid and aggregate states

Maurizio Mastropasqua Talamo , Thomas Cauchy , Flavia Pop , Francesco Zinna , Lorenzo Di Bari et al.

Journal of Materials Chemistry C, 2023, 11 (17), pp.5701-5713. ⟨10.1039/D3TC00308F⟩

Article dans une revue hal-04240759v1

Benzothiadiazolyl‐pyridine and ‐2,2′‐bipyridine Ligands for Luminescent and Magnetic Complexes

Nataliya Plyuta , Thomas Cauchy , Miguel Julve , Narcis Avarvari

European Journal of Inorganic Chemistry, 2023, pp.e202300513. ⟨10.1002/ejic.202300513⟩

Article dans une revue hal-04241474v1

Definition and exploration of realistic chemical spaces using the connectivity and cyclic features of ChEMBL and ZINC

Thomas Cauchy , Jules Leguy , Benoit da Mota

Digital Discovery, 2023, 2 (3), pp.736-747. ⟨10.1039/D2DD00092J⟩

Article dans une revue hal-04241464v2

Dimerization reactions with oxidized brominated thiophenes

Khaled Youssef , Magali Allain , Thomas Cauchy , Frédéric Gohier

New Journal of Chemistry, 2023, 47 (15), pp.7375-7380. ⟨10.1039/D3NJ00029J⟩

Article dans une revue hal-04240791v1
Deposit thumbnail

Tuning the photophysical and chiroptical properties of [4]helicene‐diketopyrrolopyrroles

Maurizio Mastropasqua Talamo , Thomas Cauchy , Francesco Zinna , Flavia Pop , Narcis Avarvari

Chirality, 2023, 35 (11), pp.805-816. ⟨10.1002/chir.23593⟩

Article dans une revue hal-04286380v1
Deposit thumbnail

Benzothiadiazolyl‐pyridine and ‐2,2′‐bipyridine Ligands for Luminescent and Magnetic Complexes

Nataliya Plyuta , Thomas Cauchy , Miguel Julve , Narcis Avarvari

European Journal of Inorganic Chemistry, 2023, 26 (35), ⟨10.1002/ejic.202300513⟩

Article dans une revue hal-04797373v1
Deposit thumbnail

Chiral diethyl-EDT-TTF and tetraethyl-BEDT-TTF: synthesis, structural characterization, radical cation salt and charge transfer complexes

Nabil Mroweh , Thomas Cauchy , Nicolas Vanthuyne , Narcis Avarvari

CrystEngComm, 2022, 24 (35), pp.6187-6197. ⟨10.1039/D2CE00857B⟩

Article dans une revue hal-03855125v1
Deposit thumbnail

Chiroptical properties of anionic and neutral nickel(II) bis(dithiolene) complexes based on methyl and dimethyl‐dddt ligands

Alexandre Abhervé , Nabil Mroweh , Thomas Cauchy , Flavia Pop , Nicolas Vanthuyne et al.

Chirality, 2022, 34, pp.4-12. ⟨10.1002/chir.23375⟩

Article dans une revue hal-03452632v1
Deposit thumbnail

Configurationally stable dithia[7]helicene and dithia-quasi[8]circulene fused dithiolones

Maxime Baudillon , Thomas Cauchy , Nicolas Vanthuyne , Narcis Avarvari , Flavia Pop

Organic Chemistry Frontiers, 2022, 9 (16), pp.4260-4270. ⟨10.1039/D2QO00921H⟩

Article dans une revue hal-03781234v2
Deposit thumbnail

Field-induced mononuclear cobalt(II) single-molecule magnet (SMM) based on a benzothiadiazole-ortho-vanillin ligand †

Nataliya Plyuta , Svitlana Petrusenko , Vladimir N Kokozay , Thomas Cauchy , Francesc Lloret et al.

Dalton Transactions, 2022, 51 (12), pp.4760-4771. ⟨10.1039/D1DT04274B⟩

Article dans une revue hal-03855033v1
Deposit thumbnail

Highly Reactive Diazenyl Radical Species Evidenced during Aryldiazonium Electroreduction

Laure Pichereau , Laure Fillaud , Nikolaos Kostopoulos , Emmanuel Maisonhaute , Thomas Cauchy et al.

Journal of Physical Chemistry Letters, 2022, 13 (51), pp.11866-11871. ⟨10.1021/acs.jpclett.2c03089⟩

Article dans une revue hal-04303155v2

bay -Dissymmetrical hetero- and Aza-Benzannulated PeryleneDiimides as new n-type semiconductors

Antoine Goujon , Lou Rocard , Hayley Melville , Thomas Cauchy , Clément Cabanetos et al.

Journal of Materials Chemistry C, 2022, 10 (40), pp.14939-14945. ⟨10.1039/D2TC02999E⟩

Article dans une revue hal-03979969v1
Deposit thumbnail

Zinc(II) and copper(II) complexes with benzothiadiazole Schiff-base ligands †

Nataliya Plyuta , Thomas Cauchy , Andreas Hauser , Francesc Lloret , Miguel Julve et al.

Polyhedron, 2022, 224, pp.115994. ⟨10.1016/j.poly.2022.115994⟩

Article dans une revue hal-03855098v1
Deposit thumbnail

Conducting chiral nickel( ii ) bis(dithiolene) complexes: structural and electron transport modulation with the charge and the number of stereogenic centres

Alexandre Abhervé , Nabil Mroweh , Thomas Cauchy , Flavia Pop , Hengbo Cui et al.

Journal of Materials Chemistry C, 2021, 9 (12), pp.4119-4140. ⟨10.1039/D1TC00439E⟩

Article dans une revue hal-03452227v1
Deposit thumbnail

Reactivity and Mechanistic Issues in the Photocyclization of Dihalostyryl‐Naphthalenes towards Halo‐[4]helicenes: A Transposition on a Mallory Theme

Kévin Martin , Caroline Melan , Thomas Cauchy , Narcis Avarvari

ChemPhotoChem, 2021, ⟨10.1002/cptc.202100215⟩

Article dans une revue hal-03452633v1
Deposit thumbnail

Dimensionality Control in Crystalline Zinc(II) and Silver(I) Complexes with Ditopic Benzothiadiazole-Dipyridine Ligands

Teodora Mocanu , Nataliya Plyuta , Thomas Cauchy , Marius Andruh , Narcis Avarvari

Chemistry, 2021, 3 (1), pp.269-287. ⟨10.3390/chemistry3010020⟩

Article dans une revue hal-03452220v1

Scalable estimator of the diversity for de novo molecular generation resulting in a more robust QM dataset (OD9) and a more efficient molecular optimization

Jules Leguy , Marta Glavatskikh , Thomas Cauchy , Benoit da Mota

Journal of Cheminformatics, 2021, 13 (1), pp.76. ⟨10.1186/s13321-021-00554-8⟩

Article dans une revue hal-04033836v1
Deposit thumbnail

Schiff-base [4]helicene Zn( ii ) complexes as chiral emitters

Mariia Savchuk , Steven Vertueux , Thomas Cauchy , Matthieu Loumaigne , Francesco Zinna et al.

Dalton Transactions, 2021, 50 (30), pp.10533-10539. ⟨10.1039/d1dt01752g⟩

Article dans une revue hal-03452260v1

Visible-Light-Mediated Synthesis of AzaBenzannulated Perylenediimide-Based Light-Harvesting Dyads

Rayane El-Berjawi , Lou Rocard , Antoine Goujon , Thomas Cauchy , Piétrick Hudhomme

Journal of Organic Chemistry, 2020, 85 (19), pp.12252-12261. ⟨10.1021/acs.joc.0c01497⟩

Article dans une revue hal-03084678v1

Desymmetrization of Perylenediimide Bay Regions Using Selective Suzuki–Miyaura Reactions from Dinitro Substituted Derivatives

Mariia Hruzd , Lou Rocard , Antoine Goujon , Magali Allain , Thomas Cauchy et al.

Chemistry - A European Journal, 2020, 26 (68), pp.15881-15891. ⟨10.1002/chem.202003420⟩

Article dans une revue hal-03084676v1

EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation

Jules Leguy , Thomas Cauchy , Marta Glavatskikh , Béatrice Duval , Benoit da Mota

Journal of Cheminformatics, 2020, 12 (1), ⟨10.1186/s13321-020-00458-z⟩

Article dans une revue hal-02946012v1

An Imine Photocyclization as an Alternative to the Pictet–Spengler Reaction for the Synthesis of AzaBenzannulated Perylenediimide Dyes

Antoine Goujon , Lou Rocard , Thomas Cauchy , Piétrick Hudhomme

Journal of Organic Chemistry, 2020, ⟨10.1021/acs.joc.0c00600⟩

Article dans une revue hal-02644780v1
Deposit thumbnail

Prediction of the Synthesis of Spiro Derivatives by Double Intramolecular Aromatic Electrophilic Substitution Using Reactivity Indices

Clément Dalinot , Victorien Jeux , Lionel Sanguinet , Thomas Cauchy , Magali Allain et al.

ACS Omega, 2019, 4 (3), pp.4571-4583. ⟨10.1021/acsomega.8b03368⟩

Article dans une revue hal-02467135v1

Solvent Dependent Prototropic Tautomerism in a Schiff Base Derived from o ‐Vanillin and 2‐Aminobenzylalcohol

Nataliya Plyuta , Vladimir Kokozay , Thomas Cauchy , Narcis Avarvari , Evgeny Goreshnik et al.

ChemistrySelect, 2019, 4 (27), pp.7858-7865. ⟨10.1002/slct.201902118⟩

Article dans une revue hal-02357059v1

Original Suzuki-Miyaura Coupling Using Nitro Derivatives for the Synthesis of Perylenediimide-Based Multimers

Lou Rocard , Danylo Hatych , Thomas Chartier , Thomas Cauchy , Piétrick Hudhomme

European Journal of Organic Chemistry, 2019, 2019 (47), pp.7635-7643. ⟨10.1002/ejoc.201901319⟩

Article dans une revue hal-02785957v1

Dataset’s chemical diversity limits the generalizability of machine learning predictions

Marta Glavatskikh , Jules Leguy , Gilles Hunault , Thomas Cauchy , Benoit da Mota

Journal of Cheminformatics, 2019, 11 (1), ⟨10.1186/s13321-019-0391-2⟩

Article dans une revue hal-02644756v1
Deposit thumbnail

Tetrathiafulvalene-[2.2]paracyclophanes: Synthesis, crystal structures, and chiroptical properties

Cécile Mézière , Magali Allain , Cristina Oliveras-Gonzalez , Thomas Cauchy , Nicolas Vanthuyne et al.

Chirality, 2018, Proceedings 16th International Conference on Chiroptical Spectroscopy, Rennes France 2017, 30 (5), pp.568-575. ⟨10.1002/chir.22831⟩

Article dans une revue hal-02092308v1

H-Mediated Magnetic Interactions between Layers in a 2D Mn II -Dicyanamide Polymer: Neutron Diffraction, DFT, and Quantum Monte Carlo Calculations

Béatrice Gillon , Albert Hammerschmied , Arsen Gukasov , Alain Cousson , Thomas Cauchy et al.

European Journal of Inorganic Chemistry, 2018, 2018 (3-4), pp.278-288. ⟨10.1002/ejic.201700971⟩

Article dans une revue hal-02888967v1

Conformational Study and Chiroptical Properties of Chiral Dimethyl-Ethylenedithio-Tetrathiafulvalene (DM-EDT-TTF)

Thomas Cauchy , Flavia Pop , Jérôme Cuny , Narcis Avarvari

CHIMIA, 2018, 72 (6), pp.389-393. ⟨10.2533/chimia.2018.389⟩

Article dans une revue hal-02044126v1
Deposit thumbnail

Triplet state CPL active helicene-dithiolene platinum bipyridine complexes

Thomas Biet , Thomas Cauchy , Qinchao Sun , Jie Ding , Andreas Hauser et al.

Chemical Communications, 2017, 53 (66), pp.9210-9213. ⟨10.1039/c7cc05198k⟩

Article dans une revue hal-01579651v1

Electrode grafting by oxidation of an amine catalyzed by a ferrocenyl “antenna” through intramolecular electron transfer

Ewen Touzé , Sylvie Dabos-Seignon , Thomas Cauchy , Frédéric Gohier , Charles Cougnon

Electrochemistry Communications, 2017, 82, pp.52-55. ⟨10.1016/j.elecom.2017.07.021⟩

Article dans une revue hal-02363087v1

Lepidotol A from Mesua lepidota inhibits inflammatory and immune mediators in human endothelial cells

Caroline Rouger , Séverine Derbré , Béatrice Charreau , Angélique Pabois , Thomas Cauchy et al.

Journal of natural products, 2015, 78 (9), pp.2187-2197. ⟨10.1021/acs.jnatprod.5b00222⟩

Article dans une revue hal-01391725v1

Lepidotols and lepidotins: new phenylcoumarins from Malaysian Mesua species

C. Rouger , S. Derbré , Thomas Cauchy , M. Litaudon , K Awang et al.

Planta Medica, 2015, 81 (16), ⟨10.1055/S-0035-1565501⟩

Article dans une revue hal-02888972v1

Tetrathiafulvalene-Based Phenanthroline Ligands: Synthesis, Crystal Structures, and Electronic Properties

Esmah Belhadj , Abdelkrim El-Ghayoury , Thomas Cauchy , Magali Allain , Miloud Mazari et al.

European Journal of Inorganic Chemistry, 2014, 2014 (24), pp.3912-3919. ⟨10.1002/ejic.201402073⟩

Article dans une revue istex hal-02888978v1

Thiophene-benzoquinones: synthesis, crystal structures and preliminary coordination chemistry of derived anilate ligands

Matteo Atzori , Flavia Pop , Thomas Cauchy , Maria Laura Mercuri , Narcis Avarvari

Organic & Biomolecular Chemistry, 2014, 12 (43), pp.8752-8763. ⟨10.1039/C4OB01582G⟩

Article dans une revue hal-03084640v1

Vibronic spectra of organic electronic chromophores

Azzam Charaf-Eddin , Thomas Cauchy , Francois-Xavier Felpin , Denis Jacquemin

RSC Advances, 2014, 4 (98), pp.55466-55472. ⟨10.1039/c4ra10731d⟩

Article dans une revue hal-02142373v1

A Series of Tetrathiafulvalene-based Lanthanide Complexes Displaying Either Single Molecule Magnet or Luminescence. Direct Magnetic and Photo-Physical Correlations in the Ytterbium Analogue

Fabrice Pointillart , Boris Le Guennic , T. Cauchy , Stéphane Golhen , Olivier Cador et al.

Inorganic Chemistry, 2013, 52, pp.5978-5990. ⟨10.1021/ic400253m⟩

Article dans une revue hal-00839882v1
Deposit thumbnail

Ethylenedithio--Tetrathiafulvalene--Helicenes: Electroactive Helical Precursors with Switchable Chiroptical Properties

Thomas Biet , Arnaud Fihey , Thomas Cauchy , Nicolas Vanthuyne , Christian Roussel et al.

Chemistry - A European Journal, 2013, 19 (39), pp.13160-13167. ⟨10.1002/chem.201301095⟩

Article dans une revue hal-01086724v1
Deposit thumbnail

Crystalline Arrays of Pairs of Molecular Rotors: Correlated Motion, Rotational Barriers, and Space-Inversion Symmetry Breaking Due to Conformational Mutations

Cyprien Lemouchi , Konstantinos Iliopoulos , Leokadiya Zorina , Sergey Simonov , Pawel Wzietek et al.

Journal of the American Chemical Society, 2013, 135 (25), pp.9366-9376. ⟨10.1021/ja4044517⟩

Article dans une revue hal-03084635v1

Tetrathiafulvalene-1,3,5-triazines as (Multi)Donor–Acceptor Systems with Tunable Charge Transfer: Structural, Photophysical, and Theoretical Investigations

Flavia Pop , François Riobé , Sabine Seifert , Thomas Cauchy , Jie Ding et al.

Bioinorganic chemistry, 2013, 52 (9), pp.5023. ⟨10.1021/ic3027336⟩

Article dans une revue hal-01114108v1

Tetramethyl-Bis(ethylenedithio)-Tetrathiafulvalene (TM-BEDT-TTF) Revisited: Crystal Structures, Chiroptical Properties, Theoretical Calculations, and a Complete Series of Conducting Radical Cation Salts

Flavia Pop , S. Laroussi , Thomas Cauchy , Carlos Gómez-García , John-D. Wallis et al.

Chirality, 2013, 25 (8), pp.466-474. ⟨10.1002/chir.22210⟩

Article dans une revue istex hal-01390657v1

Electroactive Tetrathiafulvalenyl-1,2,3-triazoles by Click Chemistry: Cu- versus Ru-Catalyzed Azide-Alkyne Cycloaddition Isomers

Thomas Biet , Thomas Cauchy , Narcis Avarvari

Chemistry - A European Journal, 2012, 18 (50), pp.16097-16103. ⟨10.1002/chem.201201905⟩

Article dans une revue istex hal-01390637v1

Tetrathiafulvalene-Triazine-Dipyridylamines as Multifunctional Ligands for Electroactive Complexes: Synthesis, Structures, and Theoretical Study

Diana Branzea , Arnaud Fihey , Thomas Cauchy , Abdelkrim El-Ghayoury , Narcis Avarvari

Inorganic Chemistry, 2012, 51 (15), pp.8545-8556. ⟨10.1021/ic301117h⟩

Article dans une revue hal-03084629v1
Deposit thumbnail

Bimetallic neutral palladium (II) bis(dithiolene) complex: Unusual synthesis, structural and theoretical study

Flavia Pop , Diana-G. Branzea , Thomas Cauchy , Narcis Avarvari

Comptes Rendus. Chimie, 2012, 15 (10), pp.904-910. ⟨10.1016/j.crci.2012.03.007⟩

Article dans une revue hal-03344539v1

In solution sensitization of Er(III) luminescence by the 4-tetrathiafulvalene-2,6-pyridinedicarboxylic acid dimethyl antenna ligand

Fabrice Pointillart , Adrien Bourdolle , Thomas Cauchy , Olivier Maury , Yann Le Gal et al.

Inorganic Chemistry, 2012, 51 (2), pp.978-84. ⟨10.1021/ic202045a⟩

Article dans une revue hal-00836834v1

Manipulation of the Open-Circuit Voltage of Organic Solar Cells by Desymmetrization of the Structure of Acceptor-Donor-Acceptor Molecules

Dora Demeter , Theodulf Rousseau , Philippe Leriche , Thomas Cauchy , Riccardo Po et al.

Advanced Functional Materials, 2011, 21 (22), pp.4379-4387. ⟨10.1002/adfm.201101508⟩

Article dans une revue istex hal-03084624v1

Tristhienylphenylamine – extended dithiafulvene hybrids as bifunctional electroactive species

Emilie Ripaud , Philippe Leriche , Nicolas Cocherel , Thomas Cauchy , Pierre Frère et al.

Organic & Biomolecular Chemistry, 2011, 9 (4), pp.1034-1040. ⟨10.1039/c0ob00471e⟩

Article dans une revue hal-03084626v1

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.

Fabrice Pointillart , Thomas Cauchy , Yann Le Gal , Stéphane Golhen , Olivier Cador et al.

Chemical Communications, 2010, 46, pp.4947--4949. ⟨10.1039/c0cc00672f⟩

Article dans une revue istex hal-01151347v1

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

Fabrice Pointillart , Thomas Cauchy , Olivier Maury , Yann Le Gal , Stéphane Golhen et al.

Chemistry - A European Journal, 2010, 16, pp.11926--41. ⟨10.1002/chem.201001450⟩

Article dans une revue istex hal-01151359v1

Extended Fe4 butterfly complexes: theoretical analysis of magnetic properties and magnetostructural maps

Silvia Gomez-Coca , Thomas Cauchy , Eliseo Ruiz

Dalton Transactions, 2010, 39 (20), pp.4832. ⟨10.1039/B925699G⟩

Article dans une revue istex hal-03084618v1

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

Akira Miyazaki , Yoshiyuki Ogyu , Frédéric Justaud , Lahcène Ouahab , Thomas Cauchy et al.

Organometallics, 2010, 29 (20), pp.4628-4638. ⟨10.1021/om100763x⟩

Article dans une revue hal-00860881v1

Experimental and Theoretical Studies on Photophysical Properties: Tuning Redox-Active Amido-Tetrathiafulvalene Derivatives in Paramagnetic Coordination Complexes

Fabrice Pointillart , Thomas Cauchy , Yann Le Gal , Stéphane Golhen , Olivier Cador et al.

Inorganic Chemistry, 2010, 49 (4), pp.1947-1960. ⟨10.1021/ic9023426⟩

Article dans une revue hal-00917078v1

Radical CpNi(dithiolene) and CpNi(diselenolene) complexes:Synthetic rooutes and molecular properties

Mitsushiro Nomura , Thomas Cauchy , Marc Fourmigué

Coordination Chemistry Reviews, 2010, 254 (13-14), pp.1406-1418. ⟨10.1016/j.ccr.2009.11.010⟩

Article dans une revue istex hal-00502089v1
Deposit thumbnail

Can theoretical methods go beyond the experimental data? The case of molecular magnetism.

Eduard Cremades , Thomas Cauchy , Joan Cano , Eliseo Ruiz

Dalton Transactions, 2009, 30, pp.5873-8. ⟨10.1039/b902745a⟩

Article dans une revue hal-00861581v1
Deposit thumbnail

Experimental and theoretical evaluation of magnetic coupling in organometallic radicals: the eloquent case of face-to-face CpCp interactions

Marc Fourmigué , Thomas Cauchy , Mitsushiro Nomura

CrystEngComm, 2009, 11 (8), pp.1491-1501. ⟨10.1039/b823200h⟩

Article dans une revue hal-00405775v1

Ferromagnetic Interactions in Heterobimetallic Chains Formed through the Secondary Coordination of Dithiolene Complexes

Olivier Jeannin , Rodolphe Clérac , Thomas Cauchy , Marc Fourmigué

Inorganic Chemistry, 2008, 47 (22), pp.10656-10661. ⟨10.1021/ic801343b⟩

Article dans une revue istex hal-00344385v1

On the origin of ferromagnetism in oximato-based [Mn 3 O] 7+ triangles

Joan Cano , Thomas Cauchy , Eliseo Ruiz , Constantinos Milios , Constantinos Stoumpos et al.

Dalton Transactions, 2008, 2, pp.234-240. ⟨10.1039/b710055h⟩

Article dans une revue istex hal-03084522v1

Exchange interactions in a Fe5 complex: A theoretical study using density functional theory

Thomas Cauchy , Eliseo Ruiz , Santiago Alvarez

Inorganica Chimica Acta Reviews, 2008, 361 (14-15), pp.3832-3835. ⟨10.1016/j.ica.2008.02.011⟩

Article dans une revue istex hal-03084560v1

Molecules Composed of Two Weakly Magnetically Coupled [MnIII 4] Clusters

E. Carolina Sanudo , Thomas Cauchy , Eliseo Ruiz , Rebecca H. Laye , Olivier Roubeau et al.

Inorganic Chemistry, 2007, 46, pp. 9045-9047. ⟨10.1021/ic701467y⟩

Article dans une revue istex hal-00696162v1

Global fits of new intermolecular ground state potential energy surfaces for N2-H2 and N2-N2 van der Waals dimers

Laura Gómez , Béatrice Bussery-Honvault , Thomas Cauchy , Massimiliano Bartolomei , David Cappelletti et al.

Chemical Physics Letters, 2007, 445 (4-6), pp.99-107. ⟨10.1016/j.cplett.2007.07.053⟩

Article dans une revue istex hal-00186005v1

Global fits of new intermolecular ground state potential energy surfaces for N2–H2 and N2–N2 van der Waals dimers

L. Gomez , B. Bussery-Honvault , T. Cauchy , M. Bartolomei , D. Cappelletti et al.

Chemical Physics Letters, 2007, 445 (4-6), pp.99-107. ⟨10.1016/j.cplett.2007.07.053⟩

Article dans une revue istex hal-03084506v1

Strong magnetic interactions through weak bonding interactions in organometallic radicals: combined experimental and theoretical study.

Thomas Cauchy , Eliseo Ruiz , Olivier Jeannin , Mitsushiro Nomura , Marc Fourmigué

Chemistry - A European Journal, 2007, 13 (31), pp.8858-66. ⟨10.1002/chem.200700081⟩

Article dans une revue istex hal-00189178v1

Exchange coupling interactions in a Fe6 complex: A theoretical study using density functional theory

Thomas Cauchy , Eliseo Ruiz , Santiago Alvarez

Physica B: Condensed Matter, 2006, 384 (1-2), pp.116-119. ⟨10.1016/j.physb.2006.05.167⟩

Article dans une revue istex hal-02644844v1

[CpNi(dithiolene)] (and diselenolene) neutral radical complexes.

Mitsushiro Nomura , Thomas Cauchy , Michel Geoffroy , Prashant Adkine , Marc Fourmigué

Inorganic Chemistry, 2006, 45 (20), pp.8194-204. ⟨10.1021/ic0608546⟩

Article dans une revue istex hal-00256337v1

Magnetostructural Correlations in Polynuclear Complexes: The Fe 4 Butterflies

Thomas Cauchy , Eliseo Ruiz , Santiago Alvarez

Journal of the American Chemical Society, 2006, 128 (49), pp.15722-15727. ⟨10.1021/ja0641498⟩

Article dans une revue istex hal-02644830v1

Exchange coupling in transition-metal complexes via density-functional theory: Comparison and reliability of different basis set approaches

Eliseo Ruiz , Antonio Rodríguez-Fortea , Javier Tercero , Thomas Cauchy , Carlo Massobrio

The Journal of Chemical Physics, 2005, 123 (7), pp.074102. ⟨10.1063/1.1999631⟩

Article dans une revue hal-02644823v1
Deposit thumbnail

Guiding Evolutionary Molecular Design: Adding Reinforcement Learning for Mutation Selection

Gaëlle Milon-Harnois , Chaïmaâ Touhami , Nicolas Gutowski , Benoit da Mota , Thomas Cauchy

37th International Conference on Tools with Artificial Intelligence (ICTAI 2025), IEEE; IEEECS; Biological & Artificial Intelligence foundation, Nov 2025, Athènes, Greece

Communication dans un congrès hal-05292870v1
Deposit thumbnail

Rethinking NLP for Chemistry: A Critical Look at the USPTO Benchmark

Derin Ozer , Nicolas Gutowski , Benoit da Mota , Thomas Cauchy , Sylvain Lamprier

EMNLP, Nov 2025, Suzhou, China, China

Communication dans un congrès hal-05379166v1
Deposit thumbnail

A Transformer Model for Predicting Chemical Products from Generic SMARTS Templates with Data Augmentation

Derin Ozer , Sylvain Lamprier , Thomas Cauchy , Nicolas Gutowski , Benoit da Mota

ICTAI, Nov 2025, Athène, Greece

Communication dans un congrès hal-05379139v1

Surface modification using diazonium electrografting : evidence for a stepwise mechanism involving highly reactive diazenyl radicals.

Laure Pichereau , Laure Fillaud , Nikolaos Kostopoulos , Emmanuel Maisonhaute , Thomas Cauchy et al.

35th Topical Meeting of the International Society of Electrochemistry (ISE), ISE, May 2023, Gold Coast, Australia

Communication dans un congrès hal-04129232v1

Génération d'explications contre-factuelles pour la chimie moléculaire

Jules Leguy , Bryan Garreau , Thomas Cauchy , Béatrice Duval , Benoit da Mota

Workshop EXPLAIN'AI hosted at EGC 2022, Jan 2022, Blois, France

Communication dans un congrès hal-04034150v1

De novo generation of organic molecular materials

Thomas Cauchy

JTMS 2021 : Journées "Théorie, Modélisation et Simulation", Dec 2021, Rennes, France

Communication dans un congrès hal-03865500v1

Electron density differences, as computed by TD-DFT, to facilitate the study of UV-visible absorption and emission properties

Thomas Cauchy

IWCT : ISMO (Institut des Sciences Moléculaires d'Orsay) Workshop on Charge Transfer (IWCT), Oct 2021, Orsay, France

Communication dans un congrès hal-03865494v1

Des réseaux de neurones pour prédire des distances interatomiques extraites d'une base de données ouverte de calculs en chimie quantique

Jules Leguy , Thomas Cauchy , Béatrice Duval , Benoit da Mota

Extraction et Gestion des connaissances, EGC 2019, Jan 2019, Metz, France

Communication dans un congrès hal-02889078v1

Prédire une géométrie moléculaire convergée par des modèles d’apprentissage automatique

Thomas Cauchy , Benoit da Mota

Workshop « L’intelligence artificielle pour la chimie des matériaux », Sep 2018, Thiais, France

Communication dans un congrès hal-02889017v1

Synthèse de dérivés hétérocycliques du Spirobifluorène : limites et perspectives

Clément Dalinot , Clément Cabanetos , Thomas Cauchy , Lionel Sanguinet , Philippe Leriche

Science et Technologie des Systèmes pi-Conjugués (SPIC), Oct 2015, Angers, France

Communication dans un congrès hal-02886813v1

Etude des interactions soufre-soufre intramoléculaires : un stage revisité

Thomas Cauchy , Nuria Gallego , Pierre Frère

Journée Chimie Théorique N. Gallego-Planas, 2013, Angers, France

Communication dans un congrès hal-03343872v1

Rationalisation par calculs TD-DFT des propriétés d’absorption et de dichroïsme circulaire de systèmes donneur-accepteur

Thomas Cauchy , Narcis Avarvari

Journées Scientifiques SCF Bretagne-Pays de Loire 2013, 2013, Brest (L’Aber-Wrac’h), France

Communication dans un congrès hal-03343858v1

Comment rationaliser par TD-DFT les propriétés d’absorption en UV-visible en restant compréhensible pour un chimiste ?

Thomas Cauchy , S. Laroussi , Yohann Morille

14èmes Journées Francophones des Jeunes Physico-Chimistes (JFJPC 14), 2013, Frejus, France

Communication dans un congrès hal-03343868v1

Light-Driven Motion of Helical Rotors in Crystalline Molecular Machines

Cyprien Lemouchi , Konstantinos Iliopoulos , Emilie Champigny , Denis Gindre , Michel Chrysos et al.

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

Communication dans un congrès hal-03344759v1

Machine learning in prediction of DFT-derived geometries and energies.

Marta Glavatskikh , Jules Leguy , Benoit da Mota , Thomas Cauchy

Journées Scientifiques SCF-BPL 2019, Apr 2019, Trégastel, France

Poster de conférence hal-02889045v1
Deposit thumbnail

Tetrathiafulvalene-[2.2]paracyclophanes: Synthesis, chiral structures and chiroptical properties

Cécile Mézière , Magali Allain , Cristina Oliveras-Gonzalez , Thomas Cauchy , Nicolas Vanthuyne et al.

Journées André Collet de la Chiralité, 2018, Noirmoutier, France. , 2018

Poster de conférence hal-02564566v1

Synthèse d’analogues du Spirobifluorène pour l’électronique organique.

Clément Dalinot , Clément Cabanetos , Thomas Cauchy , Lionel Sanguinet , Philippe Leriche

Journées SCF, May 2015, Nantes, France

Poster de conférence hal-02887212v1

Lepidotols and Lepidotins: New Phenylcoumarins from Malaysian Mesua Species

Caroline Rouger , Séverine Derbré , Thomas Cauchy , Marc Litaudon , Khalijah Awang et al.

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⟩

Poster de conférence hal-02521265v1

Les différences de densité comme outils de rationalisation des propriétés d’absorption en UV-visible dans un laboratoire de chimie organique !

Thomas Cauchy , Yohann Morille

RCTF2014 14ème Rencontre des Chimistes Théoriciens Francophones, 2014, Paris, France. , 2014

Poster de conférence hal-03344915v1

Transfert de charge et effet d’antenne par TD-DFT. Une rationalisation par différence de densité électronique.

Thomas Cauchy

Journées de Chimie de Coordination de la Société Chimique de France., 2014, Rennes, France. 2014

Poster de conférence hal-03347290v1

UV-visible absorption and circular dichroism of TTF based donor acceptor systems

Thomas Cauchy

Time-Dependent-Density Functional Theory Conference, 2013, Nantes, France. 2013

Poster de conférence hal-03343873v1

Etude théorique d’hélicènes fonctionalisés par un TTF

A. Fihey , Thomas Cauchy , Narcis Avarvari

Journées Scientifiques SCF Bretagne-Pays de Loire 2011, 2011, Noirmoutier, France. 2011

Poster de conférence hal-03343844v1