Xin Qi

Academic Appointments

Research Assistant Professor

The emergence of modern hierarchical materials design, where the performance of higher-level structures can be controlled by tuning the properties and connections of lower-level building blocks, has tremendously accelerated the progress in energy-, electronic-, environment- and biomedicine-related applications. While numerous functional hierarchical materials have been discovered by experiments over the last two decades, inverse design for function optimization, product homogeneity control, or mass manufacturing is still difficult to achieve. Our research will address a major obstacle in this field by gaining a fundamental understanding of how properties at different time and length scales are connected and thus achieve simulation-informed predictions and material inverse design. We specialize in computational modeling, and we select and integrate the best methods to target our goals, spanning statistical mechanics, colloidal theory, atomistic and CG simulations, rare event sampling methods, and artificial intelligence.


Cummings, Room 111D
HB 6128


Thayer School of Engineering, Chemistry, Chemistry


  • Post-doc University of Washington, 2019-2022
  • Ph.D. The Pennsylvania State University, 2013-2018
  • B.S.E. University of Iowa, 2009-2013

Selected Works & Activities

  • 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]

  • 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]

  • 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].

  • 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]

  • 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]

  • 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]

  • 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]

  • 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]

  • 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]

  • 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]

  • 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]