| Journal of Physical Chemistry B 2005 S. Yashonath |
| Title | Subject | Authors |
|---|
| A study was made to prove that H atom in a unit cell of the Li2NH crystal shows remarkably strong quantum behavior, leading to the delocalization of H over six octahedral sites around each N by mapping out potential energy surfaces from density functional theory (DFT) and solving a protonic Schrodinger equation. The study proves that since the Li-N-H compounds are considered promising candidates for H-storage, understanding of these fundamental properties would be useful toward improving the performance of the material.. | Chemicals, plastics and rubber industries | S. Yashonath, C.R. Kamala, K.G. Ayappa |
| Effect of pressure on pedal motion in stilbene molecular crystals and its dependence on the crystallographic site. | Chemicals, plastics and rubber industries | S. Yashonath, N. Arul Murugan |
| High-pressure study of adamantane: Variable shape simulations up to 26 GPa. | Chemicals, plastics and rubber industries | S. Yashonath, S. Ramasesha, N. Arul Murugan, R.S. Rao, B.K. Godwal |
| Levitation effect: Distinguishing anomalous from linear regime of guests sorbed in zeolites through the decay of intermediate scattering function and wavevector dependence of self-diffusivity. | Chemicals, plastics and rubber industries | S. Yashonath, Pradip Kr. Ghorai |
| Pressure induced orientational ordering in p-terphenyl. | Chemicals, plastics and rubber industries | S. Yashonath, N. Arul Murugan |
| Size-dependent maximum in ion conductivity: The levitation effect provides an alternative explanation. | Chemicals, plastics and rubber industries | S. Yashonath, R.M. Lynden-Bell, Pradip Kr. Ghorai |
| The Stokes-Einstein relationship and the Levitation effect: Size-dependent diffusion maximum in dense fluids and cross-packed disordered solids. | Chemicals, plastics and rubber industries | S. Yashonath, Pradip Kr. Ghorai |
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