Computational Physics Group

Journal Articles

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First-principles study in an inter-granular glassy film model of silicon nitride, Journal of the American Ceramic Society, 2018, Vol. 101, No. 7, pp. 2673-2688. PDF

Structure and electronic properties of a continuous random network model of amorphous zeolitic imidazolate framework (a-ZIF), Journal of Physical Chemistry C, 120(28), 15362–15368, (2016)PDF

Electronic structure, mechanical, and optical properties of CaO·Al2O3 system: a first principles approach, Indian Journal of Physics, 90(8), 917–929, (2016)PDF

Model creation and electronic structure calculation of amorphous hydrogenated boron carbide: a classical/ab initio hybrid approach, RSC Advances, 7(74), 46788-46795, (2017)PDF

Ferroelectric system dynamics simulated by a second-order Landau model, Journal of Applied Physics, 122(9), 094101, (2017)PDF

Computational Study of a Heterostructural Model of Type I Collagen and Implementation of an Amino Acid Potential Method Applicable to Large Proteins, Polymers, 6(2), 491–514, (2014)PDF

Crystal Structure and Elastic Properties of Hypothesized MAX Phase-Like Compound (Cr2Hf)2Al3C3, Journal of the American Ceramic Society, 97(8), 2646–53, (2014)PDF

Electronic structure, stacking energy, partial charge, and hydrogen bonding in four periodic B-DNA models, Physical Review E, 90(2), 022705, (2014)PDF

The influence of hydrogen on the chemical, mechanical, optical/electronic, and electrical transport properties of amorphous hydrogenated boron carbide, Journal of Applied Physics, 118(3), 035703, (2015)PDF

Electronic structure and optical properties of amorphous GeO2 in comparison to amorphous SiO2, Journal of Non-Crystalline Solids, 428, 176–183 (2015)PDF