Publications

IRG 1: Endotaxial 2D Polytype Heterostructures

  1. V. Menon, L. Qi, A. Misra, A. Bol, "Phase diagram for grain boundary structures in 2D multilayer MoS2"
  2. G. James, W. Sun, "A Debye-Model Approach for Rapid Temperature-Driven Phase Transition Prediction from Bulk Modulus"
  3. G. James, A. Dwiveli, W. Sun, "Computational screening of endotaxially-stabilized polytypic materials"
  4. N. Agarwal, T. Chiang, R. Hovden, J. Heron, "Electronic synthesis of endotaxial 2D materials"
  5. K.-H. Cheng, N. Agarwal, R.Hovden, A. Bol, "ALD of 1T and 2H TaS2"
  6. W. Zhang, Y. Ahn, X. Guo, T. Chiang, K. Sun, J. T. Heron, J. Yang, S.-W. Cheong, L. Zhao "Decoupled polarity and chirality at domain walls in a polar-chiral insulator"
  7. Z.Yin, Y.X. Chen, Y.Q. Huang, C. Uher, P.F.P. Poudeu, "Band Alignment Driven engineering of deep level defects in p-type Cu2Se"
  8. “Delayed 1T to 2H phase transition upon electrochemical delithiation of LixMoS2,” Y. Hong , J. Lim, J. Min, N. Agarwal, R. Hovden, A. A. Bol, Y. Li, Phys. Rev. Mat. 10, 014002 (2026).DOI: 10.1103/yyqq-qmhc.
  9. “Evolution of the Saddle Point in Antimony Telluride Homologous Superlattices”, Y.-H. Shen, S. Smolenski, M. Wen, Y. Hou, E. Downey, J. Hammond-Renfro, K. Moncrieffe, C. Lin, M. Hashimoto, D. Lu, K.Sun, D. Zgid, E. Gull, P. F. P Poudeu, N.H. Jo, R.S. Goldman,“Evolution of the Saddle Point in Antimony Telluride Homologous Superlattices”, arxiv:2604.21037 (2026).
  10. “Electrochemical Intercalation and Exfoliation of Sb4Te3” T. T. Nguyen, Y. Hou, S. Koremenos - Tsebelis, N. Agarwal, R. Hovden, P.F.P. Poudeu, S. Maldonado, RSC Adv., submitted (2026).

IRG 2: Covalent Adaptable Networks (CAN)

  1. K. Heye-Smith, C.Nathaly, Vi. Núñez, X. Mao, and E.M. Arruda, "Controlling metamaterial transformation via CANs"
  2. Md. I.Hasan, C.H. Yu, K. Heye-Smith, S.H. Wan, K.P. Pipe, E.M. Arruda, J. Kim, “3D-printable Poly(oxime-urethane) Covalent Adaptable Network Using NIR Driven Photothermal Converter”
  3. S.A. Prabhu, D.K. Mallu, J. Kieffer, A. Ahmed, “CANBERT: An Interactive Language Model for Structure–Property Reasoning in Covalent Adaptable Network–Like Polymers”
  4. A. Karmakar, G. Singh, V. Sundararaghavan, W. Zhang, J. Kieffer, A. Waas, "Molecular Dynamics Modeling for Spiroborate-linked iCAN Viscoelastic Property Prediction"
  5. A. Karmakar, V. Sundararaghavan, A. Waas. "Molecular Dynamics informed Constitutive Models for Imine-based Vitrimax composite"
  6. Iyer, V., Sundararaghavan, V., and Waas, A.M., Molecular modeling of viscous behavior of vitrimers, Chemical physics letters, in preparation 2026
  7. Z. Yue, H. Chen, P. Zimmerman, W. Zhang, "Unlocking Fast Spiroborate Bond Exchange at Low Temperature via Computational Mechanistic Insight"
  8. J-Y. Chang, K. Heye-Smith, E.M. Arruda, J. Kim, J. Kieffer, “Creep suppression in a hybrid polyimine silica CAN”
  9. J-Y. Chang, M.E. Brandt, E. Jang, E.M. Arruda, J. Kim, J. Kieffer, “Multi-Spectroscopic evaluation of the structural dynamic of a model polyimine CAN”
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