15 citations · 35 across the 6 of their papers we have counts for
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cond-mat.soft2014
Crossovers in supercooled solvation water: Effects of hydrophilic & hydrophobic interactions
John T. Titantah, Mikko Karttunen
We use systematic 8 ns ab initio molecular dynamics (AIMD) to study the structure and dynamics of water in bulk, and close to both hydrophobic and hydrophilic (carbonyl) groups of…
cond-mat.soft2013
Water dynamics: Relation between hydrogen bond bifurcations, molecular jumps, local density & hydrophobicity
John Tatini Titantah, Mikko Karttunen
Structure and dynamics of water remain a challenge. Resolving the properties of hydrogen bonding lies at the heart of this puzzle. Here we employ ab initio Molecular Dynamics (AIMD…
cond-mat.soft2002★ 9 cited
Single chain elasticity and thermoelasticity of polyethylene
John T. Titantah, Carlo Pierleoni, Jean-Paul Ryckaert
Single-chain elasticity of polyethylene at point up to 90% of stretching with respect to its contour length is computed by Monte-Carlo simulation of an atomistic model in conti…