All Publications

V. K. Sinha and C. K. Das,"Free energy analysis of solid–liquid coexistence in water under superhydrophilic cylindrical confinement", The Journal of Physical Chemistry B, vol.130, no.12, pp.3398-3410, ACS Publications, March 2026, 10.1021/acs.jpcb.5c07659       Article

A. Debnath and C. K. Das,"Atomistic insights into phase-dependent coalescence mechanisms of InGaN nanoparticles: a molecular dynamics study", Modelling and Simulation in Materials Science and Engineering, vol.34, IOP, April 2026, 10.1088/1361-651X/ae5995       Article

V. K. Sinha and C. K. Das,"Free energy analysis of solid-liquid coexistence in water under superhydrophilic confinement", Journal of Molecular Liquids, vol.435, no.128163, Elsevier 2025, 10.1016/j.molliq.2025.128163       Article

V. K. Sinha, A. K. Metya, and C. K. Das,"Estimation of solid-liquid coexistence curve for coarse-grained water models through reliable free energy method", Fluid Phase Equilibria, vol.577, Elsevier 2024, https://doi.org/10.1016/j.fluid.2023.113985       Article

A. Metya and C. K. Das,"Electrolyte under Molybdenum Disulfide Surfaces: Molecular Insights on Structure and Dynamics of Water", Langmuir, vol.40, no.7, pp.1-9, ACS 2024, View Details       Article

A. Metya and C. K. Das,"Electrolyte under Molybdenum Disulfide Surfaces: Molecular Insights on Structure and Dynamics of Water", Langmuir, vol.40, no.7, pp.3540-3548, ACS 2024, View Details       Article

A. Debnath and C. K. Das,"Theoretical Investigation on the Solid-Liquid Phase Transition of Gallium through Free Energy Analysis", Journal of Molecular Modeling, vol.30, no.111, pp.1-10, Springer 2024, 10.1007/s00894-024-05909-0       Article

V. K. Sinha and C. K. Das,"Effect of Confinement on Water Properties in Super-Hydrophilic Pores Using MD Simulations with the mW Model", Journal of Molecular Modeling, vol.30, no.345, pp.1-15, Springer Nature, September 2024, View Details       Article

A. Debnath and C. K. Das,"Molecular dynamics investigation of heteroepitaxial growth of quaternary AlInGaN on wurtzite-GaN surface along [0001] direction", Journal of Vacuum Science & Technology A, vol.43, no.1, pp.1-10, AIP Publishing, December 2024, 10.1116/6.0004113       Article

M. S. Manna, N. Das, N. B. Nandi, S. Ghanta, C. K. Das, and M. Roy,"Design of insensitive high explosives based on FOX-7: a theoretical prospectives", Journal of Molecular Modelling, vol.355, no.29, pp.14, Springer,, November 2023, https://doi.org/10.1007/s00894-023-05769-0       Article