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Diffusion of oxytocin in water: a molecular dynamics study

Khimananda Acharya, Rajendra Prasad Koirala, Nurapati Pantha

Classical molecular dynamics simulation is performed to estimate the diffusion coefficient of oxytocin in the water at different temperatures, 288 K, 300 K, 313 K, 323 K, using Groningen Machine for Chemical Simulations (GROMOCS). The simulation is carrie... see more

Diffusion | Molecular dynamics | Mean square displacement | Activation energy

Bibechana , 1975

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Study of natural background radiation in Kathmandu Valley

Parkash Pantha, Tanka Prasad Bhusal, Budha Ram Shah, Rajendra Prasad Koirala

The study of natural background radiation dose at thirty two locations of Kathmandu valley has been done successfully using the instrument Radalert 100. The average dose rates and annual effective dose were measured. From the measurements, the least value... see more

Background radiation | Dose rate | Effective dose | Health hazard

Bibechana , 1910

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First-principles study of solid methane at high pressure

Nurapati Pantha, Jagaran Acharya, Narayan Prasad Adhikari

We study the structural and electronic properties of solid methane of space group P212121 at high pressure. The density-functional theory (DFT) based first-principles calculations within the Generalized Gradient Approximations (GGA) have been performed by... see more

Density-functional theory | Solid methane | High pressure | Band gap.

Bibechana , 1910

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First-principles study of a molecular adsorption of fluorine on monolayer MoS2

Hari Paudyal, Nurapati Pantha, Narayan Prasad Adhikari

We have performed density functional theory (DFT) based first-principles calculations to study the stability, geometrical structures and electronic properties of pure monolayer Molybdenum disulphide (MoS2) and Fluorine (F2) adsorbed monolayer MoS2 wi... see more

Density functional theory | MoS2 monolayer | band structure properties

Bibechana , 1910