15 citations · 35 across the 6 of their papers we have counts for
6 papers
Ab initio calculations of optical properties of silver clusters: Cross-over from molecular to nanoscale behavior
John T. Titantah, Mikko Karttunen
Electronic and optical properties of silver clusters were calculated using two different \textit{ab initio} approaches: 1) based on all-electron full-potential linearized-augmented…
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…
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…
Multiphase density functional theory parameterization of the Gupta potential for silver and gold
John T. Titantah, Mikko Karttunen
The ground state energies of Ag and Au in the face-centered cubic (FCC), body-centered cubic (BCC), simple cubic (SC) and the hypothetical diamond-like phase, and dimer were calcul…
A new technique for the sp/sp characterisation of carbon materials
J. Titantah, D. Lamoen
We present a technique to determine the sp/sp ratio of carbon materials which is based on the electron energy-loss spectroscopy and which uses the theoretical spectrum of g…
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…