143 citations · 276 across the 10 of their papers we have counts for
10 papers
Extensions of the siesta dft code for simulation of molecules
Olivier Coulaud, Patrice Bordat, Pierre Fayon +3
We describe extensions to the siesta density functional theory (dft) code [30], for the simulation of isolated molecules and their absorption spectra. The extensions allow for: - U…
Diffusion Of Indigo Molecules Inside The Palygorskite Clay Channels
Catherine Dejoie, Pauline Martinetto, Eric Dooryhee +6
The search for durable dyes led several past civilizations to develop artificial pigments. Maya Blue (MB), manufactured in pre-Columbian Mesoamerica, is one of the best known examp…
Association of indigo with zeolites for improved colour stabilization
Catherine Dejoie, Pauline Martinetto, Eric Dooryhee +6
The durability of an organic colour and its resistance against external chemical agents and exposure to light can be significantly enhanced by hybridizing the natural dye with a mi…
Revisiting Maya Blue and Designing Hybrid Pigments by Archaeomimetism
Catherine Dejoie, Eric Dooryhee, Pauline Martinetto +9
Maya Blue is actually one of the best known examples of an organic-inorganic hybrid material. Yet despite 50 years of sustained interest, its microscopic structure and its relation…
Slowing down of water dynamics in disaccharide aqueous solutions
Adrien Lerbret, Frederic Affouard, Patrice Bordat +3
The dynamics of water in aqueous solutions of three homologous disaccharides, namely trehalose, maltose and sucrose, has been analyzed by means of molecular dynamics simulations in…
How do trehalose, maltose and sucrose influence some structural and dynamical properties of lysozyme ? An insight from Molecular Dynamics simulations
A. Lerbret, P. Bordat, F. Affouard +3
The influence of three well-known disaccharides, namely trehalose, maltose and sucrose, on some structural and dynamical properties of lysozyme has been investigated by means of mo…