Femtosecond molecular dynamics of tautomerization in model base pairs

Article Abstract:

The femtosecond molecular dynamics explain the tautomerization in the model base pairs of 7-azaindole dimers which have two hydrogen bonds. The femtosecond resolution exhibits the nature and timescales of proton motions. The proton motions influence the cooperativity during the tautomer formations. The first step is completed within a few hundred femtoseconds, but the second step which is slower takes many picoseconds. Substitution of hydrogen with deuterium changes the timescales.

Analysis, Time measurement, Observations, Stereochemistry

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Evidence from molecular dynamics simulations for non-metallic behaviour of solid hydrogen above 160 GPa

Article Abstract:

Simulations of solid hydrogen at high pressures using the first-principles molecular dynamics approach showed that hydrogen exists in a stable but orientationally disordered state from 77K to 60 GPa. However, it gradually shifts into an ordered orthorhombic structure beginning at 160 GPa and becomes semiconducting by 260 GPa. Infrared and Raman spectra measurements show that vibrational density of states of hydrogen remained consistent only up to 160 GPa.

Hydrogen

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