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
Growing crystals by design: General discussion
Anderson, M., Bennett, M., Cedeno, R., Dudek, M. K., Fichthorn, K., Finney, A. R., Ford, I., Freeman, C., Hare, A., Hewson, C., Hill, A., Kim, J., Kirschhock, C., Kuttner, C., Meldrum, F., Nilsson Lill, S. O., Pooley, R., Rietveld, I. B., Rimer, J., Roberts, K., & 8 others, Jul 4 2022, In: Faraday Discussions. 235, p. 383-405 23 p.Research output: Contribution to journal › Comment/debate › peer-review
Understanding crystal nucleation mechanisms: Where do we stand? General discussion
Anderson, M. W., Bennett, M., Cedeno, R., Cölfen, H., Cox, S. J., Cruz-Cabeza, A. J., de Yoreo, J. J., Drummond-Brydson, R., Dudek, M. K., Fichthorn, K. A., Finney, A. R., Ford, I., Galloway, J. M., Gebauer, D., Grossier, R., Harding, J. H., Hare, A., Horváth, D., Hunter, L., Kim, J., & 29 others, Jul 5 2022, In: Faraday Discussions. 235, p. 219-272 54 p.Research output: Contribution to journal › Comment/debate › peer-review
Controlling polymorphism: General discussion
Cedeno, R., Cruz-Cabeza, A., Drummond-Brydson, R., Dudek, M. K., Edkins, K., Fichthorn, K., Finney, A. R., Ford, I., Galloway, J. M., Grossier, R., Kim, J., Kuttner, C., Maini, L., Meldrum, F., Miller, M., Morris, P., Nilsson Lill, S. O., Pokroy, B., Price, S., Rietveld, I. B., & 11 others, Jul 5 2022, In: Faraday Discussions. 235, p. 508-535 28 p.Research output: Contribution to journal › Comment/debate › peer-review
OptiBoost: A method for choosing a safe and efficient boost for the bond-boost method in accelerated molecular dynamics simulations with hyperdynamics
Cui, J. & Fichthorn, K. A., May 28 2022, In: Journal of Chemical Physics. 156, 20, 204107.Research output: Contribution to journal › Article › peer-review
Green chemistry and first-principles theory enhance catalysis: synthesis and 6-fold catalytic activity increase of sub-5 nm Pd and Pt@Pd nanocubes
Mastronardi, V., Kim, J., Veronesi, M., Pomili, T., Berti, F., Udayan, G., Brescia, R., Diercks, J. S., Herranz, J., Bandiera, T., Fichthorn, K. A., Pompa, P. P. & Moglianetti, M., Jun 30 2022, In: Nanoscale. 14, 28, p. 10155-10168 14 p.Research output: Contribution to journal › Article › peer-review
Adsorption of alkylamines on Cu surfaces: Identifying ideal capping molecules using first-principles calculations
Chen, Z. & Fichthorn, K. A., Nov 28 2021, In: Nanoscale. 13, 44, p. 18536-18545 10 p.Research output: Contribution to journal › Article › peer-review
Adsorption of ethylenediamine on Cu surfaces: Attributes of a successful capping molecule using first-principles calculations
Chen, Z. & Fichthorn, K. A., Aug 21 2021, In: Nanoscale. 13, 31, p. 13529-13537 9 p.Research output: Contribution to journal › Article › peer-review
Shapes and shape transformations of solution-phase metal particles in the sub-nanometer to nanometer size range: Progress and challenges
Fichthorn, K. A. & Yan, T., Feb 25 2021, In: Journal of Physical Chemistry C. 125, 7, p. 3668-3679 12 p.Research output: Contribution to journal › Review article › peer-review
Understanding the Solution-Phase Growth of Cu and Ag Nanowires and Nanocubes from First Principles
Fichthorn, K. A., Chen, Z., Chen, Z., Rioux, R. M., Kim, M. J. & Wiley, B. J., Apr 20 2021, In: Langmuir. 37, 15, p. 4419-4431 13 p.Research output: Contribution to journal › Article › peer-review
Isotropic Iodide Adsorption Causes Anisotropic Growth of Copper Microplates
Kim, M. J., Cruz, M. A., Chen, Z., Xu, H., Brown, M., Fichthorn, K. A. & Wiley, B. J., Feb 9 2021, In: Chemistry of Materials. 33, 3, p. 881-891 11 p.Research output: Contribution to journal › Article › peer-review
Solution-Phase Growth of Cu Nanowires with Aspect Ratios Greater Than 1000: Multiscale Theory
Kim, J., Cui, J. & Fichthorn, K. A., Nov 23 2021, In: ACS nano. 15, 11, p. 18279-18288 10 p.Research output: Contribution to journal › Article › peer-review
The influence of iodide on the solution-phase growth of Cu microplates: a multi-scale theoretical analysis from first principles
Kim, J. & Fichthorn, K. A., Dec 14 2021, In: Faraday Discussions. 235, p. 273-288 16 p.Research output: Contribution to journal › Article › peer-review
Self-Assembly of a Linear Alkylamine Bilayer around a Cu Nanocrystal: Molecular Dynamics
Yan, T. & Fichthorn, K. A., Apr 29 2021, In: Journal of Physical Chemistry B. 125, 16, p. 4178-4186 9 p.Research output: Contribution to journal › Article › peer-review
Oriented attachment mechanism of triangular Ag nanoplates: A molecular dynamics study
Balankura, T., Yan, T., Jahanmahin, O., Narukatpichai, J., Ng, A., Fichthorn, K. A. & Fichthorn, K. A., Jun 2020, In: Nanoscale Advances. 2, 6, p. 2265-2270 6 p.Research output: Contribution to journal › Article › peer-review
Development and initial applications of an e-ReaxFF description of Ag nanoclusters
Evangelisti, B., Fichthorn, K. A. & Van Duin, A. C. T., Sep 14 2020, In: Journal of Chemical Physics. 153, 10, 104106.Research output: Contribution to journal › Article › peer-review