Xin Qi
Assistant Professor
Appointments
Assistant Professor of Chemistry
Area of Expertise
Physical chemistry,
Solid-state nanomaterials,
Heterogeneous catalysis,
Classical and reactive molecular dynamics,
Density functional theory,
Surface chemistry
Biography
The emergence of modern hierarchical nanomaterial design, where the performance of higher-level structures can be controlled by modulating local interfacial properties and connections of lower-level building blocks, has tremendously accelerated the progress in energy-, electronic-, catalytic- and biomedicine-related applications. While numerous functional nanomaterials have been discovered by experiments over the last three decades, inverse design for optimized function, new properties, controlled syntheses and architecture, and mass manufacturing is still difficult to achieve. Our research focuses on developing and applying multiscale theoretical frameworks to understand the underlying physics in observed events, including catalysis, shape-controlled synthesis, and self-assembly, and using the extracted principles to achieve simulation-guided functional nanomaterial 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 coarse-grained simulations, first-principles density functional theory, rare event sampling, and machine learning.
Education
Post-doc University of Washington
Ph.D. Pennsylvania State University
B.S.E. University of Iowa
Taught Courses
Publications
Zhou, J.; Qi, X.*; Zhang, J.X.J*, "Controlled synthesis of metal–insulator–metal nanoparticles for enhanced Raman spectroscopy", Nanoscale, 2025. [link]
Qi, X.*, "Opportunities and challenges in modelling ligand adsorption on semiconductor nanocrystals." Commun. Chem. 2025, 8, 79. [link]
Wang, X.‡; Xue, S.‡; Qi, X.‡; Song, D.‡; Liu, L.; Zhao, Y.; Chen, P.; Sushiko, M.; De Yoreo, J.J.; Rosso, K.M.; Zhang, X., "In-situ study of heterogeneous crystal growth of gold nanoparticles on hematite facets". Chem. Mater. 2025, 37, 2569–2580. [link]
Qi, X.*; Helland, S., Lowe, C.D; Larson, H.; Cui, J.; Zheng, R.; Monahan, M.; Chen, C.-L.; De Yoreo, J.J; Pfaendtner, J.; Cossairt, B.*, "Towards Computation-Guided Design of Tunable Organic-Inorganic CdS Quantum Dot Binary Superlattices", Nano Lett. 2025, 25, 3989–3996. [link]
Qi, X.*; Pfaendtner, J.*, "High-throughput computational screening of solid binding peptides". J. Chem. Theory Comput. 2024, 20, 2959-2968. [link]
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 Matt. 2024, 20, 1935-1942. [link]
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]
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]
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]
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]
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]
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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