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  1. Qi, X.* (co-corresponding); Pfaendtner, J.*, “High-throughput computational screening of solid binding peptides”. J. Chem. Theory Comput., 2024, 20, 2959-2968. [link]

  2. Cai, Y.; Qi, X.; Boese, J.; Zhao, Y.; Hellner, B.; Chun, J.; Mundy, C.J.; Baneyx, F., “Towards predictive control of dynamic nanoparticle assembly with solid-binding proteins”. Soft Matter, 2024, 20, 1935-1942. [link]

  3. Torkelson, K.; Naser, N.; Qi, X.; Li, Z.; Yang, W.; Pushpavanam, K.; Chen, C.-L.; Baneyx, F.; Pfaendtner, J., “Rational Design of Novel Biomimetic Sequence-Defined Polymers for Mineralization Applications”. Chem. Mater., 2024, 36, 786-794. [link]

  4. Yang, W.; Zhou, Y.; Jin, B.; Qi, X.; Cai, B.; Yin, Q.; Pfaendtner, J.; De Yoreo, J.J.; Chen, C.-L., “Designing sequence-defined peptoids for fibrillar self-assembly and silicification”. J. Colloid Interface Sci., 2023, 634, 450-459. [link]

  5. Qi, X.; Jin, B.; Cai, B.; Yan, F.; De Yoreo, J.J.; Chen, C.-L.; Pfaendtner, J., "Molecular driving force for facet selectivity of sequence-defined amphiphilic peptoids at Au–water interfaces", J. Phys. Chem. B 2022, 126, 5117-5126. [link

  6. Jin, B.; Yan, F.; Qi, X.; Cai, B.; Tao, J.; Fu, X.; Tan, S.; Zhang, P.; Pfaendtner, J.; Naser, N.; Baneyx, F.; Zhang, X.; De Yoreo, J.J.; Chen, C.-L., "Peptoid-directed formation of five-fold twinned Au nanostars through particle attachment and facet stabilization", Angew. Chem. Int. Ed. 2022, 61, e202201980. [link]

  7. Qi, X.; Zhao, Y.; Lachowski, K.; Boese, J.; Cai, Y.; Dollar, O.; Hellner, B.; Pozzo, L.D.; Pfaendtner, J.; Chun, J.; Baneyx, F.; Mundy, C.J., "Predictive theoretical framework for dynamic control of bio-inspired hybrid nanoparticle self-assembly", ACS Nano 2022, 16, 1919-1928 [link].

  8. Qi, X.; Chen, Z.; Yan, T.; Fichthorn, K.A., "Growth mechanism of five-fold twinned Ag nanowire from multiscale theory and simulations", ACS Nano 2019, 13, 4647-4656. [link]

  9. Balankura, T.; Qi, X.; Fichthorn, K.A., “Solvent effects on molecular adsorption on Ag surfaces: polyvinylpyrrolidone oligomers”, J. Phys. Chem. C 2018, 122, 14566-14573. [link]

  10. Qi, X.; Balankura, T.; Fichthorn, K.A., “Theoretical perspectives on the influence of solution-phase additives in shape-controlled nanocrystal synthesis”, J. Phys. Chem. C 2018, 122, 18785-18794 (Invited Feature Article and Cover). [link]

  11. Qi, X.; Fichthorn, K.A., “Theory of the thermodynamic influence of solution-phase additives in shape-controlled nanocrystal synthesis”, Nanoscale 2017, 9, 15635-15642. [link]

  12. Qi, X.; Zhou, Y.; Fichthorn, K.A., “Obtaining the solid-liquid interfacial free energy via multi-scheme thermodynamic integration: Ag-ethylene glycol interfaces”, J. Chem. Phys. 2016, 145, 194108. [link]

  13. Balankura, T.; Qi, X.; Fichthorn, K.A., “Predicting kinetic nanocrystal shapes through multi-scale theory and simulation: Polyvinylpyrrolidone-mediated growth of Ag nanocrystals”, J. Chem. Phys. 2016, 145, 144106. [link]

  14. Fichthorn, K.A.; Balankura, T.; Qi, X., “Multi-scale theory and simulation of shape-selective nanocrystal growth”, CrystEngComm 2016, 18, 5410-5417 (Inner Cover). [link]

  15. Qi, X.; Balankura, T.; Zhou, Y.; Fichthorn, K.A., “How structure-directing agents control nanocrystal shape: polyvinylpyrrolidone-mediated growth of Ag nanocubes”, Nano Lett. 2015, 15, 7711- 7717. [link]

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