Research Summary
Applying atomistic simulation techniques, quantum mechanics, and condensed-matter theory to study materials interfaces with a focus on thin-film epitaxy; growth, transformation, and assembly of nanoscale materials; multi-scale simulation of materials andIn the News
Research Keywords
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Recent Publications
Anisotropic surface potentials induced by competitive ion adsorption enable the synthesis of branched cubic Pt mesocrystals
Bae, Y., Kim, E. M., Chun, J., Zhu, Z., Moser, T. H., Zhang, H., Heo, J., Shin, Y. K., Zhou, H., Evans, J. E., Jensen, E. C. S., Mølhave, K. S., Fichthorn, K. A., De Yoreo, J. J. & Li, D., Dec 2025, In: Nature communications. 16, 1, 9758.Research output: Contribution to journal › Article › peer-review
Identifying Useful Nanocrystal Morphologies Using Advanced Sampling Techniques and Machine Learning
Fichthorn, K. A. & Zhang, H., Nov 27 2025, In: Journal of Physical Chemistry C. 129, 47, p. 21246-21257 12 p.Research output: Contribution to journal › Article › peer-review
Solution-Phase Growth of Metal Nanowires
Fichthorn, K. A., Feb 19 2025, In: Industrial and Engineering Chemistry Research. 64, 7, p. 3603-3613 11 p.Research output: Contribution to journal › Review article › peer-review
A study of Cl adsorption on Pt(111) and Pt(100) using Ab Initio Grand-canonical Monte Carlo
Kim, E. M., Kim, J. & Fichthorn, K. A., Feb 2025, In: Surface Science. 752, 122647.Research output: Contribution to journal › Article › peer-review
Patchy nanoparticles by atomic stencilling
Kim, A., Kim, C., Waltmann, T., Vo, T., Kim, E. M., Kim, J., Shao, Y. T., Michelson, A., Crockett, J. R., Kalutantirige, F. C., Yang, E., Yao, L., Hwang, C. Y., Zhang, Y., Liu, Y. S., An, H., Gao, Z., Kim, J., Mandal, S. & Muller, D. A. & 3 others, , Oct 16 2025, In: Nature. 646, 8085, p. 592-600 9 p.Research output: Contribution to journal › Article › peer-review
Monte Carlo methods, 70 years after “Equation of state calculations by fast computing machines” by Nicholas Metropolis, Arianna Rosenbluth, Marshall Rosenbluth, Augusta Teller, and Edward Teller (1953)
Maginn, E. J., Siepmann, J. I., Fichthorn, K. A., Frenkel, D., Okamoto, Y., Krauth, W. & Filippi, C., Dec 7 2025, In: Journal of Chemical Physics. 163, 21, 210402.Research output: Contribution to journal › Editorial › peer-review
Predicting the shapes of Au55 and Au147: Force fields vs density-functional theory
Zhang, S., Robinson, W. L. & Fichthorn, K. A., Sep 7 2025, In: Journal of Chemical Physics. 163, 9, 094501.Research output: Contribution to journal › Article › peer-review
Quantifying temperature- and composition-dependent structures of AgCu nanocrystals using machine learning
Zhang, H. & Fichthorn, K. A., Feb 14 2025, In: Journal of Materials Research. 40, 3, p. 315-329 15 p., 122349.Research output: Contribution to journal › Article › peer-review
Effect of Particle Composition on Dielectrophoretic Co-Assemblies around Topographic Features: Experiment and Theory
Hendrickson-Stives, A. K., Jahanmahin, O., Fichthorn, K. A. & Keating, C. D., Aug 1 2024, In: Journal of Physical Chemistry C. 128, 30, p. 12604-12617 14 p.Research output: Contribution to journal › Article › peer-review
Biobased Polymers Enabling the Synthesis of Ultralong Silver Nanowires and Other Nanostructures
Liu, F., Robinson, W. L., Kirscht, T., Fichthorn, K. A. & Jiang, S., Nov 13 2024, In: Nano letters. 24, 45, p. 14381-14388 8 p.Research output: Contribution to journal › Article › peer-review
Elucidating the Role of Reduction Kinetics in the Phase-Controlled Growth on Preformed Nanocrystal Seeds: A Case Study of Ru
Nguyen, Q. N., Kim, E. M., Ding, Y., Janssen, A., Wang, C., Li, K. K., Kim, J., Fichthorn, K. A. & Xia, Y., May 1 2024, In: Journal of the American Chemical Society. 146, 17, p. 12040-12052 13 p.Research output: Contribution to journal › Article › peer-review
Uneven Strain Distribution Induces Consecutive Dislocation Slipping, Plane Gliding, and Subsequent Detwinning of Penta-Twinned Nanoparticles
Song, M., Cui, J., Ophus, C., Lee, J., Yan, T., Fichthorn, K. A. & Li, D., Jan 31 2024, In: Nano letters. 24, 4, p. 1153-1159 7 p.Research output: Contribution to journal › Article › peer-review
Development of a ReaxFF Reactive Force Field for Pt/Cl Systems with Application to Platinum Metal Etching with Chlorine and Hydrogen Chloride Gases
Talkhoncheh, M. K., Shin, Y. K., Kim, J., Jahanmahin, O., Fichthorn, K. & van Duin, A. C. T., Sep 26 2024, In: Journal of Physical Chemistry A. 128, 38, p. 8232-8243 12 p.Research output: Contribution to journal › Article › peer-review
Size and temperature dependent shapes of copper nanocrystals using parallel tempering molecular dynamics
Zhang, H., Khan, M. A., Yan, T. & Fichthorn, K. A., Mar 18 2024, In: Nanoscale. 16, 23, p. 11146-11155 10 p.Research output: Contribution to journal › Article › peer-review
Structural classification of Ag and Cu nanocrystals with machine learning
Zhang, H. & Fichthorn, K. A., Aug 23 2024, In: Nanoscale. 16, 36, p. 17154-17164 11 p.Research output: Contribution to journal › Article › peer-review