Collaborations

Researchers can utilize Extreme, a shared high-performance computing cluster operated jointly by the Office of the Vice Chancellor for Research (OVCR) and the Academic Computing and Communications Center (ACCC) at the University of Illinois at Chicago (UIC). UIC researchers can also request access to the SABER (Shared Analytics and Big Data Enterprise Resource) cluster to perform Big Data computations on a per-use basis.

This is a list of papers that have been published with the use of ACER computational resources and the support of ACER staff. If you have a publication that is not included in this list, please contact us at acer@uic.edu.

1. Density Functional Theory (DFT) and Computational Chemistry

• Herath, U., Singh, V., Wah, B., Liao, X., & Romero, A. (2020). DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages. Bulletin of the American Physical Society.
• Komperda, J., & Mashayek, F. (2020). Filtered Density Function Implementation in a Discontinuous Spectral Element Method. In Modeling and Simulation of Turbulent Mixing and Reaction Processes (pp. 183-200). Springer.
• Komperda, J., Li, D., Peyvan, A., & Mashayek, F. (2020). Filtered density function for shocked compressible flows on unstructured spectral element grids. AIAA Scitech 2020 Forum.
• Yurkiv, V., Wu, J., Halder, S., Granda, R., & Sankaran, A. (2021). Water interaction with dielectric surface: A combined ab initio modeling and experimental study. Physics of Plasmas, 28(12), 122302.
• Jiang, B., Yuan, Y., Wang, W., He, K., Zou, C., & Chen, W. (2021). Surface lattice engineering for fine-tuned spatial configuration of nanocrystals. Nature Materials, 20(11), 1547-1553.
• Hassan, A., Zhang, X., Liu, C., & Snee, P. T. (2018). Electronic structure and dynamics of copper-doped indium phosphide nanocrystals studied with time-resolved x-ray absorption and large-scale DFT calculations. The Journal of Physical Chemistry C, 122(15), 8177-8186.
• Snee, P. T. (2021). DFT Calculations of InP Quantum Dots: Model Chemistries, Surface Passivation, and Open-Shell Singlet Ground States. The Journal of Physical Chemistry C, 125(32), 17958-17967.
• Pálmai, M., Kim, E. B., Schnee, V. P., & Snee, P. T. (2020). Charge carrier pairing can impart efficient reduction efficiency to core/shell quantum dots: applications for chemical sensing. Nanoscale, 12(38), 19608-19617.

2. Organometallic Chemistry and Coordination Chemistry

• Yu, H. C., Telser, J., & Mankad, N. P. (2021). Synthesis and Characterization of Heteromultinuclear Ni/M Clusters (M= Fe, Ru, W) Including a Paramagnetic (NHC) Ni–WCp(CO) 3 Heterobinuclear Complex.* Organometallics, 40(4), 743-754.
• Sinhababu, S., Radzhabov, M., & Mankad, N. (2021). Cooperative CO Bond Activation by a Heterobinuclear Al-Fe Complex Operating by a Radical Pair Mechanism. ChemRxiv.
• Basu, D., Subasinghe, S. M. S., & Mankad, N. P. (2023). Reactivity of a Dithiocarbamate-Ligated [WVI≡ S] Complex with Hydride Donors: Toward a Synthetic Mimic of Formate Dehydrogenase. Inorganic Chemistry, 62(1), 273-283.
• Mankad, N. P., Roland, S., & Sollogoub, M. (2024). Supramolecular Perturbation of Metal–Metal Bonding in Cyclodextrin-Encapsulated (NHC) Cu-FeCp (CO) 2 Complexes. Organometallics, 43(1), 1-10.
• Sinhababu, S., Singh, R. P., & Radzhabov, M. R. (2024). Coordination-induced OH/NH bond weakening by a redox non-innocent, aluminum-containing radical. Nature Chemistry, 16, 1-7.
• Rathnayaka, S. C., Islam, S. M., & DiMucci, I. M. (2020). Probing the electronic and mechanistic roles of the μ 4-sulfur atom in a synthetic Cu Z model system. Chemical Science, 11(16), 4022-4030.
• Sinhababu, S., Radzhabov, M. R., & Telser, J. (2022). Cooperative activation of CO2 and epoxide by a heterobinuclear Al–Fe complex via radical pair mechanisms. Journal of the American Chemical Society, 144(10), 4482-4492.
• Ghosh, D., Sinhababu, S., & Santarsiero, B. D. (2020). AW/Cu synthetic model for the Mo/Cu cofactor of aerobic CODH indicates that biochemical CO oxidation requires a frustrated Lewis acid/base pair. Journal of the American Chemical Society, 142(11), 4991-5001.
• Mankad, N. P. (2024). Triazenide-supported [Cu 4 S] structural mimics of Cu Z that mediate N 2 O disproportionation rather than reduction. Chemical Science, 15(2), 496-504.
• Cheng, L. J., Islam, S. M., & Mankad, N. P. (2018). Synthesis of allylic alcohols via Cu-catalyzed hydrocarbonylative coupling of alkynes with alkyl halides. Journal of the American Chemical Society, 140(43), 14103-14109.
• Yu, H. C., Islam, S. M., & Mankad, N. P. (2020). Cooperative heterobimetallic substrate activation enhances catalytic activity and amplifies regioselectivity in 1, 4-hydroboration of pyridines. ACS Catalysis, 10(16), 9446-9452.
• Hsu, C. W., Rathnayaka, S. C., & Islam, S. M. (2020). N2O reductase activity of a [Cu4S] cluster in the 4CuI redox state modulated by hydrogen bond donors and proton relays in the secondary coordination sphere. Angewandte Chemie International Edition, 59(1), 289-294.

3. Materials Science and Engineering

• Bidault, X., & Chaudhuri, S. (2019). A flexible-molecule force field to model and study hexanitrohexaazaisowurtzitane (CL-20)–polymorphism under extreme conditions. RSC Advances, 9(13), 7299-7308.
• Hatami-Marbini, H., & Rohanifar, M. (2020). Mechanical properties of subisostatic random networks composed of nonlinear fibers. Soft Matter, 16(7), 1716-1724.
• Yurkiv, V., Foroozan, T., & Ramasubramanian, A. (2020). The Mechanism of Zn Diffusion Through ZnO in Secondary Battery: A Combined Theoretical and Experimental Study. The Journal of Physical Chemistry C, 124(39), 21425-21434.
• Gholivand, H., Fuladi, S., & Hemmat, Z. (2019). Effect of surface termination on the lattice thermal conductivity of monolayer Ti3C2Tz MXenes. Journal of Applied Physics, 126(24), 245108.
• Sharifi-Asl, S., Yurkiv, V., Gutierrez, A., & Cheng, M. (2019). Revealing grain-boundary-induced degradation mechanisms in Li-rich cathode materials. Nano Letters, 19(12), 8852-8860.
• Majidi, L., Yasaei, P., Warburton, R. E., & Fuladi, S. (2019). New class of electrocatalysts based on 2D transition metal dichalcogenides in ionic liquid. Advanced Energy Materials, 9(24), 1901153.
• Hicks, A. (2020). On the Application of Molecular Dynamics Simulations to the Study of Intrinsically Disordered Proteins. Ph.D. Dissertation, University of Illinois at Chicago.
• Jagatramka, R. (2023). Solute-Induced Heterogeneities in the Deformation Behavior of Face-Centered Cubic Solid Solutions. Ph.D. Dissertation, University of Illinois at Chicago.

4. Petroleum Engineering

• Khalaf, M. H. (2019). The Roles of Magnetic Field and Oil Composition in Treatment of Heavy Organics in Petroleum Fluids. Ph.D. Dissertation, University of Illinois at Chicago.
• Khalaf, M. H., Mansoori, G. A., & Yong, C. W. (2019). Magnetic treatment of petroleum and its relation with asphaltene aggregation onset (an atomistic investigation). Journal of Petroleum Science and Engineering, 177, 319-326.
• Khalaf, M. H., & Mansoori, G. A. (2019). Asphaltenes aggregation during petroleum reservoir air and nitrogen flooding. Journal of Petroleum Science and Engineering, 177, 388-396.
• Jain, S. K., & Aggarwal, S. K. (2018). Compositional effects on the ignition and combustion of low octane fuels under diesel conditions. Fuel, 222, 209-218.

5. Biomedical Research

• Huang, S. S., Chaisson, L. H., Galanter, W., et al. (2023). Lessons learned: Development of COVID-19 clinical staging models at a large urban research institution. Journal of Clinical and Translational Science, 7(1), e8.

6. Electrochemistry and Battery Research

• Yurkiv, V., Foroozan, T., & Ramasubramanian, A. (2018). Phase-field modeling of solid electrolyte interface (SEI) influence on Li dendritic behavior. Electrochimica Acta, 292, 273-283.
• Ramasubramanian, A., & Yurkiv, V. (2019). Lithium diffusion mechanism through solid–electrolyte interphase in rechargeable lithium batteries. The Journal of Physical Chemistry C, 123(11), 6844-6854.