Skip to content

de la Lande's group webpage

  • Welcome
  • Research
    • Electron transfers in biology
    • Radiation Chemistry
    • Hemes and chlorophylls
    • Methodological developements
  • Team
  • Publications
  • Team Access
  • Courses

Research

Our work is organized along several lines, combining applications with dedicated methodological developments, mainly in density functional theory.

Chemistry under ionizing radiations
Electron transfer in biological media
Photo-physics of hemes and chlorophylls.

Methodological developments in DFT

  • First-Principles Simulation of Ionizing Radiation Damage in Molecular Systems over Short Time Scales
  • AMOEBA Polarizable Atomic Multipole Force Field Parameters for Flavins
  • Electron dynamics simulation of photoionization of N2 using Gaussian basis sets optimized for the continuum
  • Computational Study of Heme b595 to Heme d Electron Transfer in E. coli Cytochrome bd-I Oxidase
  • Coordination of Deprotonated Ferrous Heme with CO and O2 in the Gas Phase: Influence of Spin-Orbit Splitting and Charge
Proudly powered by WordPress