Publications

Scholarly Publications Facilitated by ORCA

• A. Rafieerad, M. A. Rahman, and A. Amiri, “Opinion: Gavage Administration of MXene as a Route-Specific Alternative to Intravenous Injection into the Bloodstream of Laboratory Animals for Reducing Systemic Nanotoxicity Risks in Immunosuppression and Post-Transplantation Models with Bile Acid Modification,” Advanced Healthcare Materials (2026): e71055. https://doi.org/10.1002/adhm.71055
• P. Zhu, H. Zhu, S. Wheat, C. Dzorkpata, Y. Chen, and A. Islam, "Bi and The impurity manifolds in Cs₂ZrCl₆: Spin-polarized meta-GGA and band-unfolding insights into dual-color emission," Materials Today Communications, vol. 52, p. 114949, 2026.  Bi and Te impurity manifolds in Cs₂ZrCl₆: Spin-polarized meta-GGA and band-unfolding insights into dual-color emission - ScienceDirect
• Y. Chen, H. Zhu, D. Babaian, C. Dzorkpata, A. Grigoriev, Z. Wang, S. Wheat, S. Guha, and P. Zhu, "Near-Unity PLQY of Cs₃Cu₂X₅ (X = Cl, Br) for High-Efficiency White Light-Emitting Diodes with Exceptional Color Quality," Advanced Materials, vol. 37, p. 2500083, 2025.  Near‐Unity PLQY of Cs₃Cu₂X₅ (X = Cl, Br) for High‐Efficiency White Light‐Emitting Diodes with Exceptional Color Quality - Chen - 2025 - Advanced Materials - Wiley Online Library
• S.-Y. Liu, C. Zhang, H. Zhang, W. Gong, S. Liu, D. Li, Y. Li, Y. Li, S. Wang, High-entropy metallic ceramics with quaternary MAX phases: Stability and mechanical properties of (Me10.25Me20.25Me30.25Me40.25)2AlC, Ceramics International 51, 8465 (2025). https://doi.org/10.1016/j.ceramint.2024.12.277
• T. Yadav, S. Wang, Formation of defects in garnet-type solid-state electrolyte Li7La3Zr2O12, Journal of Applied Physics 138, 015102 (2025). https://doi.org/10.1063/5.0274461
• S.-Y Liu, J. Cui, C. Zhang, W. Gong, S. Liu, B. Yu, D. Li, M. Huang, S. Wang, First-principles study on the thermodynamic miscibility and mechanical properties of high-entropy quaternary metal nitrides, Materials Today Communications 45, 112157 (2025). https://doi.org/10.1016/j.mtcomm.2025.112157
• Karl Frinkle, Saxon Rowland, James Pack, Madison Gordon, John Eskue, Sardonyx Egbe, and Mike Morris “Computing streaks of consecutive numbers with the same Collatz height.” The Journal of Supercomputing, Volume 81, 1338 (2025).
• Pour Nemat, Saeid, Farshad Biglari, Farzin Darihaki, Soroor Karimi, and Siamack A. Shirazi. "CFD and Experimental Analysis of the Effect of Solid Particle Size on Erosion Rate in Elbows in Series Under Liquid-Dominated Multiphase Flow." In Fluids Engineering Division Summer Meeting, vol. 89008, p. V002T07A032. American Society of Mechanical Engineers, 2025.
• Brannan, Rick and Tan, Randall. "Composite" Translation: Generating Draft Zero of a Reference Text for the Bible Aquifer. Missional AI Conference, Dallas TX. April 2025.
• S.-Y. Liu, C. Zhang, H. Zhang, W. Gong, S. Liu, D. Li, Y. Li, Y. Li, S. Wang, High-entropy metallic ceramics with quaternary MAX phases: Stability and mechanical properties of (Me10.25Me20.25Me30.25Me40.25)2AlC (under review).
• Y. Li, D. McCoy, J. Bordonaro, J.W. Simonson, S.-Y. Liu, S. Wang, High ionic conductivity materials Li3YBr6 and Li3LaBr6 for solid-state batteries: first-principles calculations, Journal of Physics: Condensed Matter 36, 445702 (2024). DOI: 10.1088/1361-648X/ad68b4
• H. Zhang, S.-Y. Liu, S. Liu, D.-J Li, Y. Liu, S. Wang, First-principles study of thermodynamic stability and mechanical properties of fifteen high-entropy quaternary metal disilicides, Journal of Physics: Condensed Matter 36, 135403 (2024). DOI: 10.1088/1361-648X/ad15c6
• S.-Y. Liu, L. Qin, H. Zhang, C. Liu, S. Liu, D.-J. Li, T. Yadav, D. Shah, S. Wang, High throughput first-principles mixing thermodynamics design of superhard high-entropy diborides, Ceramics International 50, 17977-17987 (2024). https://doi.org/10.1016/j.ceramint.2024.02.287
• Y. Li, L.G. McKinney, Y. He, S.-Y. Liu, S. Wang, First-principles investigation of stable lead-free halide perovskite materials CsSnClxBryI3-x-y for solar cell applications, Journal of Physics: Condensed Matter 35, 435501 (2023). DOI: 10.1088/1361-648X/ace8e0
• D. Shah, S. Wang, Reaction of dimethyl ether and hydrogen production on β-Mo2C: quantum-mechanical calculations, 27th Annual TU Student Research Colloquium, April 2024, The University of Tulsa.
• T. Yadav, S. Wang, A first-principles study of defects in garnet type solid state electrolyte Li7La3Zr2O12, The American Physical Society March Meeting 2024, March 3–8, 2024. Minneapolis, MN & Virtual.
• D. Shah, S. Wang, Methane adsorption on β-Mo2C (100): A periodic DFT study for catalytic applications, 26th Annual TU Student Research Colloquium, March 2023, The University of Tulsa.
• T. Yadav, S. Wang, First-principles calculations of garnet-type solid electrolyte Li7La3Zr2O12, 26th Annual TU Student Research Colloquium, March 2023, The University of Tulsa.
• S. Wang, Biomass conversion over metal catalysis: Ab initio quantum-mechanical studies, Society of Physics Students, The University of Tulsa. October 9, 2020. Invited talk.
• Y. Lee, A.S.I.D. Lang, D. Cai, S.R. Wheat. The Role of Model Architecture and Scale in Predicting Molecular Properties: Insights from Fine-Tuning RoBERTa, BART, and LLaMA. 2024. ArXiv: https://arxiv.org/pdf/2405.00949
• P. Zhu, S. Thapa, H. Zhu, S. Wheat, Y. Yue, D. Venugopal. Composition Engineering of Lead-Free Double Perovskites towards Efficient Warm White Light Emission for Health and Well-Being. Journal of Alloys and Compounds. 2023 Jun 3:170836. https://doi.org/10.1016/j.jallcom.2023.170836
• W.E. Acree, Jr. and A.S.I.D. Lang. Reichardt’s Dye-Based Solvent Polarity and Abraham Solvent Parameters: Examining Correlations and Predictive Modeling. Liquids, 3(3), 303-313. 2 August 2023. https://doi.org/10.3390/liquids3030020
• A.S.I.D. Lang, W-K. Chong, and J.H.R. Wörner. Fine-Tuning ChemBERTa-2 for Aqueous Solubility Prediction. Annals of Chemical Science Research. Volume 4, Issue 1,
  19 May 2023. https://doi.org/10.31031/ACSR.2023.04.000578
• C. Arman, K. Balci, Y. Akkaya, S. Akyuz, T. Reaves-Mckee, A. H. Frankamd, J.T. Coates, W.B. Collier, G. Ritzhaupt, C.E. Klehm, P. Desman. The effects of conformation and intermolecular hydrogen bonding on the structure and IR spectra of flutamide; a study based on the matrix isolation technique, ab initio and DFT calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 292, 5 May 2023, 122417. https://doi.org/10.1016/j.saa.2023.122417.
• M.M. Othayq, F.S. Bilal, T.A. Sedrez, S, Numerical and experimental investigations of the effect of distance between two elbows in series in gas-solid flows on solid particle erosion, in: Proc. ASME Fluid Eng. Div. Summer Meet. FEDSM, Toronto, Ontario, Canada, 2022: pp. 1–11.
• M.M. Othayq, F.S. Bilal, T.A. Sedrez, S.A. Shirazi, Experimental and Numerical Assessments on Solid Particle Erosion in Upward Vertical-Horizontal and Horizontal-Vertical Downward Elbows for Multiphase and Gas-Sand Flows, Waer. (2023) 1–36 (Accpeted submission - not available online yet).
• M.M. Othayq, F.S. Bilal, F. Darihaki, R.E. Vieira, S. Karimi, S.A. Shiraizi, Experimental and Numerical Studies on the Influence of Particle Sizes on Erosion of Elbows in Series in Gas-Solid and Multiphase Flow Conditions, in: AMPP, Denver, Colorado, March 19-23, 2023. (Accepted submission - not available online yet).
• Darihaki, F., 2022. Solid Particle Erosion Modeling and Erosion Assessment for Large Diameter Elbows, Gradual Contractions, and Expansions Under Gas-Dominated Flow Conditions (Doctoral dissertation, The University of Tulsa).
• Doughan, D., Lavey, T., Medcalf, A., and Ummel, J. “Solvent Effect on the Unimolecular Dissociation Dynamics of the Tert-Butyl Iodide Potential Energy Surface: An ab Initio Study on Distributed High-Performance Parallel Computing Clusters” 2022 Oklahoma Research Day; (March 2022 – Lawton, OK – Poster Presentation)
• Doughan, D., Lavey, T., Medcalf, A., and Ummel, J. “Ab initio Investigation of the ​Solvent-Facilitated Unimolecular Dissociation Dynamics of the Tert-Butyl Iodide Potential Energy Surface Using High-Performance Parallel Computing​” Fall 2022 American Chemical Society National Meeting (August 2022 – Chicago, IL – Oral Presentation)
• G. Haider, M. Othayq, J. Zhang, R.E. Vieira, S.A. Shirazi, "Effect of particle size on erosion measurements and predictions in annular flow for an elbow", Wear, Volume 476, 2021, 203579, ISSN 0043-1648, https://doi.org/10.1016/j.wear.2020.203579.
• M. Othayq, G. Haider, R.E. Vieira, S.A. Shirazi, "Effect of distance between two elbows in series on erosion for gas dominated conditions", Wear, Volume 476, 2021, 203618,
  ISSN 0043-1648, https://doi.org/10.1016/j.wear.2021.203618.
• Othayq, M, Haider, G, Vieira, RE, & Shirazi, SA. "Experimental Study of the Effect of Particle Size on Erosion of Elbows in Series for Annular Gas-Liquid Flows." Proceedings of the ASME 2021 Fluids Engineering Division Summer Meeting. Volume 3: Fluid Mechanics; Micro and Nano Fluid Dynamics; Multiphase Flow. Virtual, Online. August 10–12, 2021. V003T08A004. ASME. https://doi.org/10.1115/FEDSM2021-64375
• Haider, G, Othayq, M, & Shirazi, SA. "Experimental and Numerical Investigation of Small Particle Erosion in Gas Dominated Multiphase Flow." Proceedings of the ASME 2021 Fluids Engineering Division Summer Meeting. Volume 3: Fluid Mechanics; Micro and Nano Fluid Dynamics; Multiphase Flow. Virtual, Online. August 10–12, 2021. V003T08A025. ASME. https://doi.org/10.1115/FEDSM2021-64371.
• S.-Y. Liu, S. Zhang, S. Liu, D.-J. Li, Z. Niu, Y. Li, S. Wang, Stability and mechanical properties of single-phase quinary high-entropy metal carbides: First-principles theory and thermodynamics, Journal of the European Ceramic Society 42, 3089-3098 (2022).
• Y. Li, L.G. McKinney, Y. He, S.-Y. Liu, S. Wang, First-principles investigation of stable lead-free halide perovskite materials CsSnClxBryI3-x-y for solar cell applications, Materials Today Communications (under review).
• S.-Y. Liu, C. Liu, S. Zhang, S. Liu, D.-J. Li, Y. Li, S. Wang, Phase diagram and mechanical properties of quaternary high-entropy metal diborides: First-principles calculations and thermodynamics, Journal of Applied Physics 131, 075105 (2022).
• S.-Y. Liu, M. Sun, S. Zhang, S. Liu, D.-J. Li, Z. Niu, Y. Li, S. Wang, First-principles study of thermodynamic miscibility, structures, and optical properties of Cs2Sn(X1−xYx)6 (X,Y = I, Br, Cl) lead-free perovskite solar cells, Applied Physics Letters 118, 141903 (2021).
• S.-Y. Liu, S. Zhang, S. Liu, D.-J. Li, Y. Li, S. Wang, Phase stability, mechanical properties and melting points of high-entropy quaternary metal carbides from first-principles, Journal of the European Ceramic Society 41, 6267 (2021).
• S.-Y. Liu, S. Liu, S. Liu, D.-J. Li, D. Shah, R. Leng, S. Wang, Phase transitions and superconductivity of iron-based superconductors from first-principles, Physics Letters A 384, 126345 (2020).
• R. Leng, Piezoelectricity and interfacial structure of PZT/ZnO heterostructure, Ph.D. dissertation, The University of Tulsa (2021).
• Darihaki, F., Zhang, J., Vieira, R. E., Shirazi, S. A. (2021). The near-wall treatment for solid particle erosion calculations with CFD under gas and liquid flow conditions in elbows. Advanced Powder Technology.
• Darihaki, F., Zhang, J., Shirazi, S. A. Application of Scale-Resolving Simulations and Hybrid Models for Contraction-Expansion Pipe Flows. In Fluids Engineering Division Summer Meeting 2021 Aug 10 (Vol. 85284, p. V001T02A026). American Society of Mechanical Engineers.
• Darihaki, F., Fallah Shojaie, E., Zhang, J., Shirazi, S. A., A Combined CFD-Mechanistic Approach for Predicting Solid Particle Erosion in Annular Flow in Pipe Fittings and Elbows, In ASME 2020 Fluids Engineering Division Summer Meeting, July 12-16, 2020, Orlando, Florida, USA.
• Darihaki, F., Zhang, J., Shirazi, S. A., McLaury, B. S., (2022). A novel trajectory-based mechanistic model 1 for predicting solid particle erosion in elbows. Submitted to Journal of Energy Resources Technology.
• SEDREZ, T. A.; SHIRAZI, S.A.. 2021. Erosion evaluation of elbows in series with different configurations. Wear, 203683, 2021.
• SEDREZ, T. A.; SHIRAZI, S.A.. 2020. Erosion of Elbows in Series for Liquid-dominated Multiphase Flows: a CFD and Experimental Analysis. Multiphase Science and Technology, v.32, 1-23, 2020.
• SEDREZ, T. A.; SHIRAZI, S. A.. 2019. Experiments and CFD simulations of erosion of a 90° elbow in liquid-dominated liquid-solid and dispersed-bubble-solid flows. Wear., v.426-427, 570-580, 2019.
• SEDREZ, T.A.; SHIRAZI, S. A.. 2020. Sand particle concentration distribution inside vertical pipes: A CFD and experimental analysis. In Proceedings of the ASME Fluids Engineering Division Summer Meeting, Orlando, USA 2020.
• SEDREZ, T. A.; SHIRAZI, S. A.. 2019. Erosion in elbows in series for liquid-dominated multiphase flows: a CFD and experimental analysis. In Proceedings of the 10th International Conference on Multiphase Flows, Rio de Janeiro, Brazil 2019.