Journal Articles – UMKC Computational Physics Group

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S Hasan, P Rulis, WY Ching

First-Principles Calculations of the Structural, Electronic, Optical, and Mechanical Properties of 21 Pyrophosphate Crystals, Crystals,12 (8), 1139

DOI: 10.3390/cryst12081139

S Hasan, S San, K Baral, N Li, P Rulis, WY Ching

First-Principles Calculations of Thermoelectric Transport Properties of Quaternary and Ternary Bulk Chalcogenide Crystals, Materials,15 (8), 2843

DOI: 10.3390/ma15082843

Nirmal Baishnab, Rajan Khadka, Michelle M Paquette, Paul Rulis, Nathan A Oyler, Jinwoo Hwang, Ridwan Sakidja

Role of generated free radicals in synthesis of amorphous hydrogenated boron carbide from orthocarborane using argon bombardment: a ReaxFF molecular dynamics study, Materials Research Express,6 (12), 126461

DOI: 10.1088/2053-1591/ab7b2c

P Adhikari, L Shafei, S San, P Rulis, WY Ching

Origin of the existence of inter‐granular glassy films in β‐Si3N4, Journal of the American Ceramic Society,103 (2), 737-743

DOI: 10.1111/jace.16818

WY Ching, M Yoshiya, P Adhikari, P Rulis, Y Ikuhara, I Tanaka

First‐principles study in an inter‐granular glassy film model of silicon nitride, Journal of the American Ceramic Society,101 (7), 2673-2688

DOI: 10.1111/jace.15538

P Adhikari, N Li, P Rulis, WY Ching

Deformation behavior of an amorphous zeolitic imidazolate framework–from a supersoft material to a complex organometallic alloy, Physical Chemistry Chemical Physics,20 (46), 29001-29011

DOI: 10.1039/C8CP05610B

Ching W-Y, Yoshiya M, Adhikari P, Rulis P, Ikuhara Y, Tanaka I.

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

DOI: 10.1111/jace.15538

Puja Adhikari, Mo Xiong, Neng Li, Paul Rulis, and Wai-Yim Ching

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

DOI: 10.1021/acs.jpcc.6b06337

Hussain, A., Mehmood, S., Rasool, M. N., Aryal, S., Paul Rulis, & Ching, W. Y.

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

DOI: 10.1007/s12648-015-0830-5

Belhadj-Larbi, M., Cramm Horn, R., and Paul Rulis

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

DOI: 10.1039/C7RA06988J

Richman, M.S., Paul Rulis, and Caruso, A.N.

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

DOI: 10.1063/1.5000139

Jay Eifler, Paul Rulis, Rex Tai, Wai-Yim Ching

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

DOI: 10.3390/polym6020491

Yuxiang Mo, Sitaram Aryal, Paul Rulis, and Wai-Yim Ching

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

DOI: 10.1111/jace.12987

Lokendra Poudel, Paul Rulis, Lei Liang, and Wai-Yim Ching

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

DOI: 10.1103/PhysRevE.90.022705

B.J. Nordell, S. Karki, T.D. Nguyen, Paul Rulis, A.N. Caruso, S.S. Purohit, L Han, S. King, D. Dutta, D. Gidley, W. A. Lanford, M. M. Paquette

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

DOI: 10.1063/1.4927037

Walker, B., Dharmawardhana, C. C., Dari, N., Paul Rulis, & Ching, W.-Y.

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

DOI: 10.1016/j.jnoncrysol.2015.08.018