Publications

Bhuiyan, F.H., Pham, T. D., Keceli, M., Zheng, H., Simpson, C., and Vazquez-Mayagoitia, A. "ParslBox: Computational Materials Workflow Executor for AI Agents on High-Performance Computing Systems."

Bhuiyan, F.H., Benmore, C.J., Guo, J., and Vazquez-Mayagoitia, A. "Structure of Molten FeCl₂ and FeCl₃." ACS Materials Au. View Paper

Liu, D. J., Wang, J., Zhang, H., Bhuiyan, F.H., Vazquez-Mayagoitia, A., Guo, S., Iloeje, C., Liu, Y., Yang, Z., Zheng, Y., Xiao, X., and Park, M. "Electrocatalytic conversion of CO₂ to glycerol through nanoconfinement."

Chowdhury, A., Harb, H., Egele, R., Alves, C., Bhuiyan, F. H., Doan, H.A., Vazquez-Mayagoitia, A., Assary, R.S., and Balaprakash, P. "Automated Learning of GNN Ensembles for Predicting Redox Potentials with Uncertainty."

Pham, T. D., Tummalapalli, H., Bhuiyan, F. H., Mayagoitia, Á. V., Simpson, C., Balin, R., Vishwanath, V., and Keçeli, M. "Multi-Agent Orchestration for High-Throughput Materials Screening on a Leadership-Class System." arXiv:2604.07681. View Paper

Bhuiyan, F.H., Harb, H., Assary, R., and Vázquez-Mayagoitia, Á. "Redox Potential Prediction of Fe (II)/Fe (III) Complexes: A Density Functional Theory and Graph Neural Network Approach." Digital Discovery, 5(3), 1098-1113. View Paper

Faiyad, A., Bhuiyan, F.H., Vellore, A., Johnson, D.A., Kennett, A., and Martini, A. "Mechanisms of MoS₂ dry film lubricant behavior at low temperatures." Friction, 13(4), 9441020.

Cobeña-Reyes, J., Bhuiyan, F.H., and Martini, A. "Atomistic simulations of mechanically activated reactions for oxygen release from polymers." RSC Mechanochemistry, 1(4), 361-366.

Li, Y.S., Bhuiyan, F.H., Lee, J., Martini, A., and Kim, S.H. "Elucidating tribochemical reaction mechanisms: insights into tribofilm formation from hydrocarbon adsorbates coupled with tribochemical substrate wear." RSC Mechanochemistry, 1(4), 328-341.

Bhuiyan, F.H., Li, Y.S., Kim, S.H., and Martini, A. "Shear-activation of mechanochemical reactions through molecular deformation." Scientific Reports, 14(1), 2992.

Ogbomo, E., Bhuiyan, F.H., Latorre, C.A., Martini, A., and Ewen, J.P. "Effects of surface chemistry on the mechanochemical decomposition of tricresyl phosphate." Physical Chemistry Chemical Physics, 26(1), 278-292.

Yan, W., Bhuiyan, F.H., Tang, C., Wei, L., Jiang, Y., Jang, S., Liu, Y., Wu, J., Wang, W., Wang, Y., Martini, A., Qian, L., Kim, S.H., and Chen, L. "Understanding and preventing lubrication failure at the carbon atomic steps." Small, 19(37), 2301515.

Li, Y.S., Jang, S., Bhuiyan, F.H., Martini, A., and Kim, S.H. "Molecular structure and environment dependence of shear-driven chemical reactions: tribopolymerization of methylcyclopentane, cyclohexane and cyclohexene on stainless steel." Tribology Letters, 71(2), 49.

Bhuiyan, F.H., Li, Y.S., Kim, S.H., and Martini, A. "Shear-activated chemisorption and association of cyclic organic molecules." Faraday Discussions, 241, 194-205.

Bhuiyan, F.H., Kim, S.H., and Martini, A. "Reactive molecular dynamics simulations of thermal and shear-driven oligomerization." Applied Surface Science, 591, 153209.

Khajeh, A., Bhuiyan, F.H., Mogonye, J.E., Pesce-Rodriguez, R.A., Berkebile, S., and Martini, A. "Thermal decomposition of tricresyl phosphate on ferrous surfaces." The Journal of Physical Chemistry C, 125(9), 5076-5087.