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).
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).
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..
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
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)
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
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