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IEE Research Themes
Affiliate Researcher
Titles and Affiliations
Distinguished Professor, Physics
Research Summary
Our research is best described as materials theory, broadly defined. We use a variety of techniques chosen to suit the problem at hand, ranging from first-principles density functional theory to dynamical mean field theory, empirical interatomic potentials, photonic bandstructures or effective continuum theories such as Landau-Ginzburg.In the News
Research Keywords
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Recent Publications
Theoretical Studies of Furan and Thiophene Nanothreads: Structures, Cycloaddition Barriers, and Activation Volumes
Chen, B., Crespi, V. H. & Hoffmann, R., May 25 2022, In: Journal of the American Chemical Society. 144, 20, p. 9044-9056 13 p.Research output: Contribution to journal › Article › peer-review
Mechanistic insights into the pressure-induced polymerization of aryl/perfluoroaryl co-crystals
Gerthoffer, M. C., Xu, B., Wu, S., Cox, J., Huss, S., Oburn, S. M., Lopez, S. A., Crespi, V. H., Badding, J. V. & Elacqua, E., Feb 3 2022, In: Polymer Chemistry. 13, 10, p. 1359-1368 10 p.Research output: Contribution to journal › Article › peer-review
Shape Entropy of a Reconfigurable Ising Surface
Katz, B. N., Krainov, L. & Crespi, V., Aug 26 2022, In: Physical review letters. 129, 9, 096102.Research output: Contribution to journal › Article › peer-review
Confined Monolayer Ag As a Large Gap 2D Semiconductor and Its Momentum Resolved Excited States
Lee, W., Wang, Y., Qin, W., Kim, H., Liu, M., Nunley, T. N., Fang, B., Maniyara, R., Dong, C., Robinson, J. A., Crespi, V. H., Li, X., Macdonald, A. H. & Shih, C. K., Oct 12 2022, In: Nano letters. 22, 19, p. 7841-7847 7 p.Research output: Contribution to journal › Article › peer-review
Mutual information and breakdown of the Perron-Frobenius scenario in zero-temperature triangular Ising antiferromagnets on cylinders
Nourhani, A., Crespi, V. H. & Lammert, P. E., Apr 2022, In: Physical Review E. 105, 4, 044105.Research output: Contribution to journal › Article › peer-review
Photochemically Mediated Polymerization of Molecular Furan and Pyridine: Synthesis of Nanothreads at Reduced Pressures
Oburn, S. M., Huss, S., Cox, J., Gerthoffer, M. C., Wu, S., Biswas, A., Murphy, M., Crespi, V. H., Badding, J. V., Lopez, S. A. & Elacqua, E., Dec 7 2022, In: Journal of the American Chemical Society. 144, 48, p. 22026-22034 9 p.Research output: Contribution to journal › Article › peer-review
ZrTe2/CrTe2: an epitaxial van der Waals platform for spintronics
Ou, Y., Yanez, W., Xiao, R., Stanley, M., Ghosh, S., Zheng, B., Jiang, W., Huang, Y. S., Pillsbury, T., Richardella, A., Liu, C., Low, T., Crespi, V. H., Mkhoyan, K. A. & Samarth, N., Dec 2022, In: Nature communications. 13, 1, 2972.Research output: Contribution to journal › Article › peer-review
Nonstoichiometric Salt Intercalation as a Means to Stabilize Alkali Doping of 2D Materials
Wang, Y., Crespi, V. H., Cohen, M. L. & Nourhani, A., Dec 23 2022, In: Physical review letters. 129, 26, 266401.Research output: Contribution to journal › Article › peer-review
Theory of Borazine-Derived Nanothreads: Enumeration, Reaction Pathways, and Piezoelectricity
Wang, T., Xu, E. S., Chen, B., Hoffmann, R. & Crespi, V. H., Oct 25 2022, In: ACS nano. 16, 10, p. 15884-15893 10 p.Research output: Contribution to journal › Article › peer-review
Scalable Synthesis of Crystalline One-Dimensional Carbon Nanothreads through Modest-Pressure Polymerization of Furan
Huss, S., Wu, S., Chen, B., Wang, T., Gerthoffer, M. C., Ryan, D. J., Smith, S. E., Crespi, V. H., Badding, J. V. & Elacqua, E., Mar 23 2021, In: ACS nano. 15, 3, p. 4134-4143 10 p.Research output: Contribution to journal › Article › peer-review
Field-Tunable Interactions and Frustration in Underlayer-Mediated Artificial Spin Ice
Kempinger, S., Huang, Y. S., Lammert, P., Vogel, M., Hoffmann, A., Crespi, V. H., Schiffer, P. & Samarth, N., Sep 10 2021, In: Physical review letters. 127, 11, 117203.Research output: Contribution to journal › Article › peer-review
Perfect and Defective13C-Furan-Derived Nanothreads from Modest-Pressure Synthesis Analyzed by13C NMR
Matsuura, B. S., Huss, S., Zheng, Z., Yuan, S., Wang, T., Chen, B., Badding, J. V., Trauner, D., Elacqua, E., van Duin, A. C. T., Crespi, V. H. & Schmidt-Rohr, K., Jun 30 2021, In: Journal of the American Chemical Society. 143, 25, p. 9529-9542 14 p.Research output: Contribution to journal › Article › peer-review
A ReaxFF Force Field for 2D-WS2and Its Interaction with Sapphire
Nayir, N., Shin, Y. K., Wang, Y., Sengul, M. Y., Hickey, D. R., Chubarov, M., Choudhury, T. H., Alem, N., Redwing, J., Crespi, V. H. & Van Duin, A. C. T., Aug 19 2021, In: Journal of Physical Chemistry C. 125, 32, p. 17950-17961 12 p.Research output: Contribution to journal › Article › peer-review
Theoretical modeling of edge-controlled growth kinetics and structural engineering of 2D-MoSe2
Nayir, N., Wang, Y., Ji, Y., Choudhury, T. H., Redwing, J. M., Chen, L. Q., Crespi, V. H. & van Duin, A. C. T., Sep 2021, In: Materials Science and Engineering B: Solid-State Materials for Advanced Technology. 271, 115263.Research output: Contribution to journal › Article › peer-review
Tunable 2D Group-III Metal Alloys
Rajabpour, S., Vera, A., He, W., Katz, B. N., Koch, R. J., Lassaunière, M., Chen, X., Li, C., Nisi, K., El-Sherif, H., Wetherington, M. T., Dong, C., Bostwick, A., Jozwiak, C., van Duin, A. C. T., Bassim, N., Zhu, J., Wang, G. C., Wurstbauer, U., Rotenberg, E., & 3 others, Nov 2 2021, In: Advanced Materials. 33, 44, 2104265.Research output: Contribution to journal › Article › peer-review