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Theoretical Chemistry Group


Rémi Marchal
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  1. Publications
    2.
  2. Oral Communications
    3.
  3. Seminar
    4.
  4. Poster Communications
    5.

  1. Publications


    1. Theoretical Analysis of the Mackay Icosahedral Cluster Pd55(PiPr3)12(μ3‐CO)20: An Open‐Shell 20‐Electron Superatom.
      Wei, Jianyu; Marchal, Rémi; Astruc, Didier; Saillard, Jean-Yves; Halet, Jean-François; Kahlal, Samia
      Chemistry A European Journal, 2020, 26 (24), pp 5508–5514, DOI: 10.1002/chem.202000447

    2. 6-Deoxy-6-fluoro galactofuranosides: regioselective glycosylation, unexpected reactivity, and anti-leishmanial activity
      Vaugenot, Jeane; El Harras, Abderrafek; Tasseau, Olivier; Marchal, Remi; Legentil, Laurent; Le Guennic, Boris; Benvegnu, Thierry; Ferrieres, Vincent
      ORGANIC & BIOMOLECULAR CHEMISTRY, 2020, 18 (7), pp 1462-1475, DOI: 10.1039/C9OB02596K

    3. Tetrathiafulvalene-Based Helicene Ligand in the Design of a Dysprosium Field-Induced Single-Molecule Magnet.
      Pointillart, Fabrice; Ou-Yang, Jiang-Kun; Fernandez Garcia, Guglielmo; Montigaud, Vincent; Flores Gonzalez, Jessica; Marchal, Remi; Favereau, Ludovic; Totti, Federico; Crassous, Jeanne; Cador, Olivier; Ouahab, Lahcene; Le Guennic, Boris
      Inorganic chemistry, 2019, 58 (1), pp 52–56, DOI: 10.1021/acs.inorgchem.8b02830

    4. The Mackay‐Type Cluster [Cu43Al12](Cp*)12: Open‐Shell 67‐Electron Superatom with Emerging Metal‐Like Electronic Structure
      Dr. Jana Weßing, Dr. Chelladurai Ganesamoorthy , Dr. Samia Kahlal, Dr. Rémi Marchal, Dr. Christian Gemel, Prof. Dr. Olivier Cador, Dr. Augusto C. H. Da Silva, Prof.Dr. Juarez L. F. Da Silva, Prof. Dr. Jean‐Yves Saillard, Prof. Dr. Roland A. Fischer
      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION Volume: 57 Issue: 44 Special Issue: SI Pages: 14630-14634

    5. Small Ligated Organometallic Pd𝑛 Clusters (𝑛=4−12): A DFT Investigation
      Gabriele Manca, Samia Kahlal, Jean-Yves Saillard, Rémi Marchal, Jean-François Halet
      Journal of Cluster Science, 2017, Volume 28, Issue 2, pp 853–868

    6. Structural and electronic structures of alkaline-earth transition metal oxynitride perovskites
      Esther ORISAKWE, Rémi MARCHAL, Bruno FONTAINE, Régis GAUTIER and Jean-François HALET
      JOURNAL OF THE CERAMIC SOCIETY OF JAPAN Volume: 124 Issue: 10 Pages: 1056-1062

    7. The GSAM Software : A Global Search Algorithm of Minima Exploration for the Investigation of low Lying Isomers of Clusters
      Marchal, Remi; Carbonniere, Philippe; Pouchan, Claude
      PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2010 (ICCMSE-2010) Book Series: AIP Conference Proceedings Volume: 1642 Pages: 253-256

    8. Theoretical Study of IR and Photoelectron Spectra of Small Gallium-Arsenide Clusters.
      Claude Pouchan, Rémi Marchal, and Shinsuke Hayashi
      PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2010 (ICCMSE-2010) Book Series: AIP Conference Proceedings Volume: 1642 Pages: 257-260

    9. On the Electronic Structure of Organometallic Palladium Clusters of Medium and Large Size: A Theoretical Study
      Rémi Marchal, Gabriele Manca, Éric FuretSamia Kahlal, Jean-Yves Saillard, Jean-François Halet
      JOURNAL OF CLUSTER SCIENCE Volume: 26 Issue: 1 Special Issue: SI Pages: 41-51

    10. Chromium Tricarbonyl and Chromium Benzene Complexes of Graphene, Their Properties, Stabilities, and Inter-Ring Haptotropic Rearrangements - A DFT Investigation
      Igor P. Gloriozov, Rémi Marchal, Jean‐Yves Saillard, Yuri F. Oprunenko
      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY Issue: 2 Pages: 250-257

    11. Comment on "First-principles-based embedded atom method for PdAu nanoparticles"
      Marchal, Remi; Genest, Alexander; Roesch, Notker
      PHYSICAL REVIEW B Volume: 89 Issue: 15 Article Number: 157401

    12. Structure of Pd/Au Alloy Nanoparticles from a Density Functional Theory-Based Embedded-Atom Potential
      Rémi Marchal, Alexander Genest, Sven Krüger, and Notker Rösch
      JOURNAL OF PHYSICAL CHEMISTRY C Volume: 117 Issue: 42 Pages: 21810-21822

    13. Scalable properties of metal clusters: A comparative DFT study of ionic-core treatments
      Remi Marchal, Ilya V.Yudanov, Alexei V.Matveev, Notker Rösch
      CHEMICAL PHYSICS LETTERS Volume: 578 Pages: 92-96

    14. Structures and Stabilities of Small, Ligated AlnLn0/2- and AlnLn+2 Clusters (L = H, Cl) - A Theoretical Study
      Rémi Marchal, Gabriele Manca, Samia Kahlal, Philippe Carbonnière, Claude Pouchan, Jean‐François Halet, Jean‐Yves Saillard
      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY Issue: 30 Pages: 4856-4866

    15. Structural and vibrational properties prediction of SnnTen clusters (n=2-8) using the GSAM approach
      Rémi Marchal, Philippe Carbonnière, Claude Pouchan
      COMPUTATIONAL AND THEORETICAL CHEMISTRY Volume: 990 Special Issue: SI Pages: 100-105

    16. Global Search Algorithm of Minima Exploration to Find Low Lying Isomers of Clusters in Which Spheroidal Generation and Raking Optimization Appear as an Original Process
      Rémi Marchal, Philippe Carbonnière, and Claude Pouchan
      INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009 (ICCMSE 2009) Book Series: AIP Conference Proceedings Volume: 1504 Pages: 660-663

    17. Is There Any Connection Between the (Hyper) Polarizabilities of the Ground State Structures of Clusters and Those of Their Low Lying Isomers? A Case Study of Aluminum Doped Silicon Clusters
      P. Karamanis, R. Marchal, P. Carbonnierre, and C. Pouchan
      INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009 (ICCMSE 2009) Book Series: AIP Conference Proceedings Volume: 1504 Pages: 679-682

    18. Doping-enhanced hyperpolarizabilities of silicon clusters: A global ab initio and density functional theory study of Si-10 (Li, Na, K)(n) (n=1, 2) clusters
      Panaghiotis Karamanis, Remi Marchal, Philippe Carbonniére, and Claude Pouchan
      JOURNAL OF CHEMICAL PHYSICS Volume: 135 Issue: 4 Article Number: 044511

    19. On the Structures of Non-Stoichiometric GanAsm Clusters (5 <= n + m <= 8)
      Marchal, Rémi; Carbonnière, Philippe; Pouchan, Claude
      JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE Volume: 8 Issue: 4 Pages: 568-578

    20. Doping effects on the electric response properties of silicon clusters: A global structure-property investigation of AlSin-1 clusters (n=3-10)
      Panaghiotis Karamanis, Remi Marchal, Philippe Carbonniére, Claude Pouchan
      CHEMICAL PHYSICS LETTERS Volume: 500 Issue: 1-3 Pages: 59-64

    21. A Global Search Algorithm of Minima Exploration for the Investigation of Low Lying Isomers of Clusters From DFT-Based Potential Energy Surface. A Theoretical Study of Si-n and Sin-1Al Clusters
      Marchal, Remi; Carbonniere, Philippe; Pouchan, Claude
      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY Volume: 110 Issue: 12 Special Issue: SI Pages: 2256-2259

    22. The importance of anharmonicity in predicting the IR spectra of low coordinated organoarsenic compounds
      Rémi Marchal, Didier Bégué, Anna Chrostowska, Claude Pouchan
      CHEMICAL PHYSICS LETTERS Volume: 493 Issue: 1-3 Pages: 24-26

    23. Vibrational spectra of vinylarsine: A joint IR experimental and anharmonic theoretical study
      Rémi Marchal, Didier Bégué, Claude Pouchan, Jean-Claude Guillemin, Abdessamad Benidar
      CHEMICAL PHYSICS LETTERS Volume: 480 Issue: 1-3 Pages: 31-36

    24. A global search algorithm of minima exploration for the investigation of low lying isomers of clusters from density functional theory-based potential energy surfaces: The example of Si-n (n=3, 15) as a test case
      Marchal, Remi; Carbonniere, Philippe; Pouchan, Claude
      JOURNAL OF CHEMICAL PHYSICS Volume: 131 Issue: 11 Article Number: 114105

    25. Structural and vibrational determination of small gallium-arsenide clusters from CCSD(T) and DFT calculations
      Rémi Marchal, Philippe Carbonnière, Didier Begue, Claude Pouchan
      CHEMICAL PHYSICS LETTERS Volume: 453 Issue: 1-3 Pages: 49-54


  2. Oral Communications


    1. Structure, IR and photoelectron spectra of small gallium-arsenic clusters
      ICCMSE 2010, Kos Island, Greece
      R. Marchal, P. Carbonnière, C. Pouchan.
      Yound scientist Award

    2. Le code GSAM: Un algorithme de recherche de point stationnaires de surface d'énergie potentiel appliqué au cas des clusters
      RCTF 2010, Namur, Blegium
      R. Marchal, P. Carbonnière, C. Pouchan.

    3. Proposition d'un algorithme de recherche de structures de clusters de composés semiconducteurs (Sin GanAsm)
      GDR DFT++ 2099, Doudan, France
      R. Marchal, P. Carbonnière, C. Pouchan.

    4. Proposition d'un algorithme de recherche de structures de clusters: exemple de composés semiconducteurs (Sin)
      GDR DFT++ 2008, Toulouse, France
      R. Marchal, P. Carbonnière, C. Pouchan.

    5. Approche ab-initio de la spectroscopie vibrationnelle
      15th journée du GFSV 2008, Toulouse, France
      R. Marchal, D. Bégué, C. Pouchan.


  3. Seminars


    1. Développement d’un champs de force pour l’etude de nanoparticles bimetallique Pd/Au
      2013, Rennes, France

    2. Theoretical study on the structure of Pd/Au Nanoalloys
      11th Workshop des Instituts für Silicium-Chemie
      2012, Munich, Germany

    3. The structure of Pd/Au alloy nanoparticles: A theoretical approach
      10th Workshop des Instituts für Silicium-Chemie
      2012, Munich, Germany

    4. Les cluster: la modélisation comme guide dans la prédiction et la compréhension de leurs structures et propriétés
      2011, CEMHTI Orléans, France

    5. Prédicting structure of clusters: the GSAM global optimization algorithm
      2011, TUM Munich, Germany

    6. Le code GSAM: Un algorithme de recherche de points stationnaires de surface d'énergie potentiel appliqué au cas des clusters
      2011, LPCNO Toulouse, France

    7. Le code GSAM: Un algorithme de recherche de points stationnaires de surface d'énergie potentiel appliqué au cas des clusters
      2011, ISM Bordeaux, France

    8. Etude DFT de propriétés structurales, énergétiques et vibrationnelles de clusters semiconducteurs: Une nouvelle approche algorithmique
      2010, CTI Rennes, France



  4. Poster communications

    1. On the understanding of the architectures of small ligated aluminium clusters.
      WATOC 2011, Santiago de Compostela, Spain.

    2. On the understanding of structure and stability of aluminium clusters
      DN-NSM 2011, Poitiers, France.

    3. De l’importance de l’anharmonicité dans la prédiction de spectres vibrationnels IR de molé- cules organoarséniées
      36ème Chitel 2010, Anglet, France

    4. Etude comparative des propriétés des clusters Sin et Sin−1 Al.
      36ème Chitel 2010, Anglet, France.

    5. De l’importance de l’anharmonicité dans la prédiction de spectres vibrationnels IR de molé- cules organoarséniées.
      RCTF 2010, Namur, Belgium.

    6. Etude comparative des propriétés des clusters Sin et Sin−1 Al.
      RCTF 2010, Namur, Belgium.

    7. An effective algorithm for the investigation of structure of clusters from DFT based Potential Energy surface : the exemple of GanAsm.
      13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics 2009, Lyon, France.

    8. Structure d’agrégats : recherche de minima locaux par différentes approches.
      JDSO 2009, Bordeaux, France .

    9. Proposition d’un algorithme de recherche de structures de clusters : exemple du silicium.
      XVIIIème Journée GSO 2008, Pau, France.

    10. Proposition d’un algorithme de recherche de structures d’agrégats : exemple du silicium
      RCTF 2008, Dinard, France.

    11. Etude structurale et vibrationnelle de cluster Ga-As à partir de cacul CCSD(T) et DFT
      15ème journées du GFSV 2008, Toulouse, France.