List of publications

Titles link to a PDF of that publication (with supplementary information included!). †equal contribution.

Defect Structures in Colloidal Crystals and Their Effect on Grating Diffraction Structural Color. Liu, T. and Young, C. and Moore, T. C. and Glotzer, S. C. and Solomon, M. J. ACS Applied Materials \& Interfaces vol. 17 (2025).

Achieving Reproducibility and Replicability of Molecular Dynamics and Monte Carlo Simulations Using the Molecular Simulation Design Framework (MoSDeF). Craven, N. C. and Singh, R. and Quach, C. D. and Gilmer, J. B. and Crawford, B. and Marin-Rimoldi, E. and Smith, R. and DeFever, R. and Dyukov, M. S. and Fothergill, J. W. and Jones, C. and Moore, T. C. and Butler, B. L. and Anderson, J. A. and Iacovella, C. R. and Jankowski, E. and Maginn, E. J. and Potoff, J. J. and Glotzer, S. C. and Cummings, P. T. and M^cCabe, C. and Siepmann, J. I. Journal of Chemical \& Engineering Data vol. 70 (2025).

Octo-diamond crystal of nanoscale tetrahedra with interchanging chiral motifs. Lu, F. and Zhang, Y. and Dwyer, T. and Michelson, A. and Moore, T. C. and Yan, H. and Kisslinger, K. and Zhang, H. and Chen, X. and Glotzer, S. C. and Gang, O. Nature Materials vol. 24 (2025).

Engineering and direct imaging of nanocube self-assembly pathways. Zhong, Y.† and Moore, T. C.† and Dwyer, T.† and Butrum-Griffith, A. and Allen, V. R. and Chen, J. and Wang, Y. and Cheng, F. and Glotzer, S. C. and Ye, X. Nature Chemical Engineering vol. 1 (2024). doi:10.1038/s44286-024-00102-9.

Crystallization of binary nanocrystal superlattices and the relevance of short-range attraction. Marino, E. and LaCour, R. A. and Moore, T. C. and van Dongen, S. W. and Keller, A. W. and An, D. and Yang, S. and Rosen, D. J. and Gouget, G. and Tsai, E. H. and Kagan, C. R. and Kodger, T. E. and Glotzer, S. C. and Murray, C. B. Nature Synthesis vol. 3 (2024). doi:10.1038/s44160-023-00460-x.

Inverse design of triblock Janus spheres for self-assembly of complex structures in the crystallization slot via digital alchemy. Moore, T. C. and Rivera-Rivera, L. Y. and Glotzer, S. C. Soft Matter vol. 19 (2023). doi:10.1039/D2SM01593E.

Tunable assembly of host–guest colloidal crystals. Dwyer, T. and Moore, T. C. and Anderson, J. A. and Glotzer, S. C. Soft Matter vol. 19 (2023). doi:10.1039/D3SM00891F.

Tuning Stoichiometry to Promote Formation of Binary Colloidal Superlattices. LaCour, R. A. and Moore, T. C. and Glotzer, S. C. Physical Review Letters vol. 128 (2022). doi:10.1103/PhysRevLett.128.188001.

Using molecular simulation to understand the skin barrier). Shamaprasad, P. and Frame, C. O. and Moore, T. C. and Yang, A. and Iacovella, C. R. and Bouwstra, J. A. and Bunge, A. L. and M^cCabe, C. Progress in Lipid Research vol. 88 (2022). doi:10.1016/j.plipres.2022.101184.

Multiscale Simulation of Ternary Stratum Corneum Lipid Mixtures: Effects of Cholesterol Composition. Shamaprasad, P. and Moore, T. C. and Xia, D. and Iacovella, C. R. and Bunge, A. L. and M^cCabe, C. Langmuir vol. 38 (2022). doi:10.1021/acs.langmuir.2c00471.

Shape-driven entropic self-assembly of an open, reconfigurable, binary host–guest colloidal crystal. Moore, T. C. and Anderson, J. A. and Glotzer, S. C. Soft Matter vol. 17 (2021). doi:10.1039/d0sm02073g.

Examining Tail and Headgroup Effects on Binary and Ternary Gel-Phase Lipid Bilayer Structure. Yang, A. and Moore, T. C. and Iacovella, C. R. and Thompson, M. and Moore, D. J. and M^cCabe, C. The Journal of Physical Chemistry B vol. 124 (2020). doi:10.1021/acs.jpcb.0c00490.

Influence of single-stranded DNA coatings on the interaction between graphene nanoflakes and lipid bilayers. Moore, T. C. and Yang, A. H. and Ogungbesan, O. and Hartkamp, R. and Iacovella, C. R. and Zhang, Q. and M^cCabe, C. The Journal of Physical Chemistry B vol. 123 (2019). doi:10.1021/acs.jpcb.9b04042.

Analysis of self-assembly pathways with unsupervised machine learning algorithms. Adorf, C. S. and Moore, T. C. and Melle, Y. and Glotzer, S. C. The Journal of Physical Chemistry B vol. 124 (2020). doi:10.1021/acs.jpcb.9b09621.

Effect of ceramide tail length on the structure of model stratum corneum lipid bilayers. Moore, T. C. and Hartkamp, R. and Iacovella, C. R. and Bunge, A. L. and M^cCabe, C. Biophysical Journal vol. 114 (2018). doi:10.1016/j.bpj.2017.10.031.

Composition dependence of water permeation across multicomponent gel-phase bilayers. Hartkamp, R. and Moore, T. C. and Iacovella, C. R. and Thompson, M. A. and Bulsara, P. A. and Moore, D. J. and M^cCabe, C. The Journal of Physical Chemistry B vol. 122 (2018). doi:10.1021/acs.jpcb.8b00747.

Molecular dynamics simulations of stratum corneum lipid mixtures: a multiscale perspective. Moore, T. C. and Iacovella, C. R. and Leonhard, A. C. and Bunge, A. L. and M^cCabe, C. Biochemical and Biophysical Research Communications vol. 498 (2017). doi:10.1016/j.bbrc.2017.09.040.

Development of a coarse-grained water forcefield via multistate iterative Boltzmann inversion. Moore, T. C. and Iacovella, C. R. and M^cCabe, C. (2016). doi:10.1007/978-981-10-1128-3_3.

A coarse-grained model of stratum corneum lipids: free fatty acids and ceramide NS. Moore, T. C. and Iacovella, C. R. and Hartkamp, R. and Bunge, A. L. and M^cCabe, C. The Journal of Physical Chemistry B vol. 120 (2016). doi:10.1021/acs.jpcb.6b08046.

Investigating the structure of multicomponent gel-phase lipid bilayers. Hartkamp, R. and Moore, T. C. and Iacovella, C. R. and Thompson, M. A. and Bulsara, P. A. and Moore, D. J. and M^cCabe, C. Biophysical Journal vol. 111 (2016). doi:10.1016/j.bpj.2016.07.016.

Structural properties of phospholipid-based bilayers with long-chain alcohol molecules in the gel phase. Hartkamp, R. and Moore, T. C. and Iacovella, C. R. and Thompson, M. A. and Bulsara, P. A. and Moore, D. J. and M^cCabe, C. The Journal of Physical Chemistry B vol. 120 (2016). doi:10.1021/acs.jpcb.6b10192.

Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion. Moore, T. C. and Iacovella, C. R. and M^cCabe, C. The Journal of Chemical Physics vol. 140 (2014). doi:10.1063/1.4880555.

Simulation study of the structure and phase behavior of ceramide bilayers and the role of lipid headgroup chemistry. Guo, S. and Moore, T. C. and Iacovella, C. R. and Strickland, L. A. and M^cCabe, C. Journal of Chemical Theory and Computation vol. 9 (2013). doi:10.1021/ct400431e.