Fuster Franck

Maître de Conférences à la Faculté des Sciences et Ingénierie, Sorbonne Université.

Dernières parutions :

  • Novoa T, Laplaza R, Peccati F, Fuster F, Contreras-García J. "The NCIWEB Server: A Novel Implementation of the Noncovalent Interactions Index for Biomolecular Systems", Journal of chemical information and modeling, 2023 Aug 14;63(15):4483-4489.
  • R. Laplaza; J. Contreras-Garcia; F. Fuster; F. Volatron; P. Chaquin "Dependence of hydrocarbon sigma CC bond strength on bond angles: the concepts of "inverted", "direct" and "superdirect" bonds", Computational and Theoretical Chemistry, 2022, 1207, p. 113505.
  • Laplaza R, Contreras-García J, Fuster F, Volatron François, Chaquin P. "From “inverted” to “superdirect“ bonds: a general concept connecting substituent angles with sigma bond strengths. The case of the CC bonds in hydrocarbons", ChemRxiv. Cambridge: Cambridge Open Engage; 2021.
  • P. Chaquin, F. Volatron, F. Fuster, "Définir le caractère liant/antiliant d’une orbitale moléculaire : de l'amphi à la recherche", l'Actualité Chimique, 2020, 447, p. 28-37.

Ma recherche en images :

Tiré de Bonding Analysis in [1.1.1]Propellane and [1.1.1]Bicyclopentane using Orbital Forces. The Myth of the “inverted Bond” ?, Rubén Laplaza, Julia Contreras-Garcia, Franck Fuster, François Volatron and Patrick Chaquin, soumis (2019).

propelane

Ma recherche en images :

Tiré de Analysis of Carbon-Carbon bonding in small Hydrocarbons and Dicarbon using Dynamic Orbital Forces; Correlation with Bond Energies. Comparison with Sila compounds. P. Chaquin and F. Fuster, soumis (2019).

CnHn

Ma recherche en images :

Représentation des forces dynamiques moléculaires (DOF) de la HOMO (paire libre) de NH3, PH3 et AsH3. Tiré de Int J. Quantum Chem. 2018..

DOF

Ma recherche en images :

Représentation de la fonction ELF (0.8) du benzène et substituants (phénol, halogénés ...). Tiré de Journal of Physical Chemistry A, 104 (4), 852-858 (2000).

ELF

Ma recherche en images :

The Quantum Theory of Atoms in Molecules (QTAIM) and the Electron Localization Function (ELF) method were applied to analyze intramolecular O–H···O hydrogen bonds. The Journal of Physical Chemistry A vol. 115 issue 35 September 08, 2011. p. 10078-10086

Fuster, Grabowski, JPC A 2011

Ma recherche en images :

Periodic density functional calculations have been used for a systematic study of the adsorption of metal atoms on the MgO(100) surface. The complete period of Mendeleev's table, M = K to Zn, has been considered. The Journal of Physical Chemistry C vol. 111, 2007. p. 6781–6788 Fernandez, Markovits, Fuster, Minot, JPC C 2007

Ma recherche en images :

A time-dependent topological analysis of the electron the electron relocalization processes in S2H2 and S2H2- shows that topol. charge and spin relocalization processes can be related to the hydrogen motions, and questions the role of hydrogen vibrations in complement to possible hydrogen bonds in biol. systems. Chemical Physics Letters, (2005), Volume 411, Issues 1-3, , Pages 117-12 Soler, Bergès, Fuster, Chevreau, CPL 2005

Ma recherche en images :

The algorithms used to generate three-dimensional grids of the electron localization function ELF, to assign the data points to basins and to perform the integration of the one-electron density and of the pair functions over the basins are described. Computer and Chemistry, 23(6), 597-604 (1999) Noury, Krokidis, Fuster, Silvi, CC 1999

Ma recherche en images :

A comparative study of the chemisorption of the isoelectronic species CO and CN- on Rh, Ni, Pd and Pt(1 1 1) surfaces was performed using the cluster model approach and the d. functional theory. The details of the chemisorption bond were studied using different techniques including a topol. anal. of the electron localization function and the projection orbitals method. Surface Science (2002), 497(1-3), 139-154 Ample, Currulla, Fuster, Clotet, Ricart, SS 2002

Ma recherche en images :

The study of the dynamic orbital forces (DOF), determining the MO bonding/antibonding character on selected bonds (or other geometrical parameter), along a RC allows a deeper insight on reaction processes. It highlights the nature of the main MO reorganizations, and at what stage of the RC they occur. ChemPhysChem (2017), 18, 1-8 Chaquin, Fuster CPC 2017

Thêmatiques :

  • Développement de codes scientifiques.
  • Estimation du caractère local (anti)liant des OM basée sur les Forces Dynamiques Orbitalaires (DOF).
  • Méthodes interprétatives : topologie de la fonction ELF.
  • Réactivité topologique en chimie organique.
  • Caractérisation topologiques des liaisons chimiques dans les molécules organiques et inorganiques.
  • Descriptions topologiques et interprétations des liaisons faibles : "liaisons hydrogènes" faibles, moyennes et fortes, interactions de Van der Waals.

Méthodologies :

  • Calculs ab-initio (DFT) : gaussian16.
  • Calculs et interprétations des fonctions locales : densité, laplacien de la densité, ELF, LOL, NCI...

Programmation :

  • pyhton 3, tkinter
  • fortran77 et 90
  • html5, javascript, php
  • bash, perl, awk

Codes scientifiques :

  • TopMod : suite logiciel de calculs topologiques.
  • TopMod GUI version 1.1 (2023) : interface utilisateur pour générer et visualiser les fichiers de TopMod09.

    • Exemples de la topologie de la function ELF : OrbiMol section topologie (H2O, C2H6, C2H4, C2H2, C6H6, (FH)2, NH3BH3, FHF-, H2O2, H2S2.-, ...).

Cloud computing :