2020-2022

  1. Zelzer, R. Batabyal, D. Dardzinski, N. Marom, K. Grove-Rasmussen, P. Krogstrup “Scale-dependent optimized homoepitaxy of InAs(111)A” , Cryst. Growth Des. 22, 5958 (2022)
  2. X. Wang, S. Gao, M. Zhao, and N. Marom “Benchmarking time-dependent density functional theory for singlet excited states of thermally activated delayed fluorescence chromophores” Phys. Rev. Research, 4 033147 (2022).
  3. D. O’Connor, I. Bier, Y. T. Hsieh, N. Marom “Performance of Dispersion-Inclusive Density Functional Theory Methods for Energetic Materials”, J. Chem. Theory Comput. 18 4456 (2022)
  4. X. Wang and N. Marom “An energetics assessment of benzo[a]tetracene and benzo[a]pyrene as triplet-triplet annihilation emitters”, Molecular Systems Design & Engineering, 7 889 (2022)
  5. X. Liu, X. Wang, S. Gao, V. Chang, R. Tom, M. Yu, L. M. Ghiringhelli, N. Marom “Finding Predictive Models for Singlet Fission by Machine Learning”, npj Computational Materials, 8 70 (2022)
  6. D. Dardzinski, M. Yu, S. Moayedpour, and N. Marom “Best Practices for First-Principles Simulations of Epitaxial Inorganic Interfaces”, J. Phys. Condensed Matter, 34 233002 (2022)
  7. S. Yang, N. Schröter, S. Schuwalow, M. Rajpalk, K. Ohtani, P. Krogstrup, G. W. Winkler, J. Gukelberger, D. Gresch, G. Aeppli, V. N. Strocov, R. M. Lutchyn, N. Marom “Electronic Structure of InAs and InSb Surfaces: Density Functional Theory and Angle-Resolved Photoemission Spectroscopy” Advanced Quantum Technologies, 5 2100033 (2022)
  8. I. Bier, D. O’Connor, Y. T. Hsieh, W. Wen, N. Marom “Crystal Structure Prediction of Energetic Materials and a Twisted Arene with Genarris and GAtor”, CrystEngComm, 23, 6023 (2021).
  9. S. Yang, D. Dardzinski, A. Hwang, D. I. Pikulin, G. W. Winkler, N. Marom “First Principles Feasibility Assessment of a Topological Insulator at the InAs/GaSb Interface”, Phys. Rev. Mater. 5, 084204 (2021).
  10. S. Moayedpour, D. Dardzinski, S. Yang, A. Hwang, N. Marom “Structure Prediction of Epitaxial Inorganic Interfaces by Lattice and Surface Matching with Ogre”, J. Chem. Phys., 155, 034111 (2021).
  11. C. L. Hall, I. Andrusenko, J. Potticary, S. Gao, X. Liu, W. Schmidt, N. Marom, M. Gemmi, S. R. Hall “3D Electron Diffraction Structure Determination of Terrylene, a Promising Candidate for Intermolecular Singlet Fission”, ChemPhysChem, 22, 1631 (2021).
  12. Yu, S. Moayedpour, S. Yang, D. Dardzinski, C. Wu, V. S. Pribiag, N. Marom “Dependence of the Electronic Structure of the EuS/InAs Interface on the Bonding Configuration”, Phys. Rev. Mater. 5, 064606 (2021).
  13. Bier and N. Marom “A Machine Learned Model for Solid Form Volume Estimation Based on Packing-Accessible Surface and Molecular Topological Fragments”, J. Phys. Chem. A 124, 10330 (2020).
  14. X. Liu, R. Tom, S. Gao, and N. Marom “Assessing Zethrene Derivatives as Singlet Fission Candidates Based on Multiple Descriptors”, J. Phys. Chem. C 124, 26134 (2020).
  15. M. Yu, S. Yang, C. Wu, and N. Marom “Machine learning the Hubbard U parameter in DFT+U using Bayesian optimization”, npj Computational Materials 6, 180 (2020).
  16. N. P. Zaitseva, A. M. Glenn, M. L. Carman, A. N. Mabe, S. A. Payne, N. Marom, X. Wang, “Multiple dye interactions in plastic scintillators: Effects on Pulse Shape Discrimination”  Nuclear Instruments and Methods in Physics Research A 978, 164455 (2020)
  17. S. Yang, I. Bier, W. Wen, J. Zhan, S. Moayedpour, and N. Marom “Ogre: A Python Package for Molecular Crystal Surface Generation with Applications to Surface Energy and Crystal Habit Prediction” J. Chem. Phys. 152, 244122 (2020).
  18. X. Wang, R. Tom, X. Liu, D. Congreve, and N. Marom “An energetics perspective on why there are so few triplet-triplet annihilation emitters”, J. Mater. Chem. C 8, 10816 (2020).
  19. S. Yang, C. Wu, and N. Marom “Topological Properties of SnSe/EuS and SnTe/CaTe Heterostructures”, Phys. Rev. Materials, 4, 034203 (2020).
  20. X. Liu, R. Tom, X. Wang, C. J. Cook, B. Schatschneider, and N. Marom “Pyrene-Stabilized Acenes as Intermolecular Singlet Fission Candidates: Importance of Exciton Wave-Function Convergence”, J. Phys.: Condens. Matter 32, 184001 (2020).
  21. R. Tom, T. Rose, I. Bier, H. O’Brien, A. Vazquez-Mayagoitia, and N. Marom “Genarris 2.0: A Random Structure Generator for Molecular Crystals”, Comput. Phys. Commun. 250, 107170 (2020).