61 citations · 148 across the 7 of their papers we have counts for
7 papers
Intrinsic Rashba coupling due to Hydrogen bonding in DNA
S. Varela, B. Montañes, F. López +4
We present an analytical model for the role of hydrogen bonding on the spin-orbit coupling of model DNA molecule. Here we analyze in detail the electric fields due to the polarizat…
Noble gases in carbonate melts: constraints on the solubility and the surface tension by molecular dynamics simulation
Elsa Desmaele, Nicolas Sator, Bertrand Guillot
Although they are rare elements in the Earth's mantle, noble gases (NG) owe to their strongly varying masses contrasting physical behaviors making them important geochemical tracer…
The MgCO-CaCO-LiCO-NaCO-KCO Carbonate Melts: Thermodynamics and Transport Properties by Atomistic Simulations
Elsa Desmaele, Nicolas Sator, Rodolphe Vuilleumier +1
Atomistic simulations provide a meaningful way to determine the physico-chemical properties of liquids in a consistent theoretical framework. This approach takes on particular usef…
Atomistic simulations of molten carbonates: thermodynamic and transport properties of the Li2CO3-Na2CO3-K2CO3 system
Elsa Desmaele, Nicolas Sator, Rodolphe Vuilleumier +1
Although molten carbonates only represent, at most, a very minor phase in the Earth's mantle, they are thought to be implied in anomalous high-conductivity zones in its upper part…
Viscosity and viscosity anomalies of model silicates and magmas: a numerical investigation
M. Bauchy, B. Guillot, M. Micoulaut +1
We present results for transport properties (diffusion and viscosity) using computer simulations. Focus is made on a densified binary sodium disilicate 2SiO-NaO (NS2) liqui…
Electronic redistribution around oxygen atoms in silicate melts by ab initio molecular dynamics simulation
R. Vuilleumier, N. Sator, B. Guillot
The structure around oxygen atoms of four silicate liquids (silica, rhyolite, a model basalt and enstatite) is evaluated by ab initio molecular dynamics simulation. Thanks to the u…