1. Wang, A. Wang, M. Zhao, N. Marom “Inverted Lowest Singlet and Triplet Excitation Energy Ordering of Graphitic Carbon Nitride Flakes” J. Phys. Chem. Lett. 14, 10910 (2023)
  2. O’Connor, I. Bier, R. Tom, A. M. Hiszpanski, B. A. Steele, and N. Marom “Ab-Initio Crystal Structure Prediction of the Energetic Materials LLM-105, RDX, and HMX”, Crystal Growth & Design,23, 6275 (2023)
  3. Batabyal, S. Zelzer, A. P. Romagosa, D. Dardzinski, F. Corsetti, N. Marom, P. Krogstrup “Origin of Surface and Subband States at the InAs(111)A Surface”, Phys. Rev. Materials, 7, 066201 (2023)
  4. S. Moayedpour, I. Bier, W. Wen, D. Dardzinski, O. Isayev, and N. Marom “Structure Prediction of Epitaxial Organic Interfaces with Ogre, demonstrated for TCNQ on TTF”, J. Phys. Chem. C, 127, 10398 (2023)
  5. J. A. Jardine, D. Dardzinski, M. Yu, A. Purkayastha, A.-H. Chen, Y.-H. Chang, A. Engel, V. N. Strocov, M. Hocevar, C. J. Palmstrøm, S. M. Frolov, and N. Marom, “First Principles Assessment of CdTe as a Tunnel Barrier at the α-Sn/Insb Interface”, ACS Applied Materials & Interfaces 15, 16288 (2023)
  6. Wang, S. Gao, A. Wang, B. Wang, Y. Guo, and N. Marom “Multiple resonance induced thermally activated delayed fluorescence: Effect of chemical modification” Electronic Structure 5, 014010 (2023)
  7. Heischmidt, M. Yu, D. Dardzinski, J. Etheridge, S. Moayedpour, V. S. Pribiag, P. A. Crowell, N. Marom “First Principles Study of the Electronic Structure of the Ni2MnIn/InAs and Ti2MnIn/InSb Interfaces”, Phys. Rev. Materials, 7, 026203 (2023)
  8. R. Tom, S. Gao, Y. Yang, K. Zhao, I. Bier, E. A. Buchanan, A. Zaykov, Z. Havlas, J. Michl, and N. Marom “Inverse Design of Tetracene Polymorphs with Enhanced Singlet Fission Performance by Property-Based Genetic Algorithm Optimization”, Chem. Mater. 35, 1373 (2023)
  9. I. Andrusenko, C. L. Hall, E. Mugnaioli, J. Potticary, S. R. Hall, W. Schmidt, S. Gao, K Zhao, N. Marom, M. Gemmi “True molecular conformation and structure determination by three-dimensional electron diffraction of PAH by-products potentially useful for electronic applications”, IUCrJ 10,131 (2023)
  10. S. 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)
  11. 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).
  12. 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)
  13. 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)
  14. 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)
  15. 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)
  16. 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)
  17. 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).
  18. 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).
  19. 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).
  20. 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).
  21. 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).
  22. 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).
  23. 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).
  24. 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).
  25. 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)
  26. 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).
  27. 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).
  28. S. Yang, C. Wu, and N. Marom “Topological Properties of SnSe/EuS and SnTe/CaTe Heterostructures”, Phys. Rev. Materials, 4, 034203 (2020).
  29. 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).
  30. 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).
  31. M. Yu, X. Wang, X. Du, C. Kunkel, T. Garcia, S. Monaco, B. Schatschneider, H. Oberhofer, and N. Marom “Anomalous Pressure Dependence of the Electronic Properties of Molecular Crystals Explained by Changes in Intermolecular Electronic Coupling”, Synthetic Metals, 253, 9 (2019).
  32. X. Wang, X. Liu, R. Tom, C. J. Cook, B. Schatschneider, and N. Marom “Phenylated Acene Derivatives as Candidates for Intermolecular Singlet Fission”, J. Phys. Chem. C 123, 5890 (2019).
  33. Addicoat et al. “Structure Searching Methods: General Discussion” Faraday Discussions 211, 133 (2018)
  34. Addicoat et al. “Crystal Structure Evaluation: Calculating Relative Stabilities and Other Criteria: General Discussion” Faraday Discussions 211, 325 (2018)
  35. Hammouri, T. Garcia, C. Cook, S. Monaco, J. Liang, N. Marom, and B. Schatschneider “Pressure Dependent High-throughput DFT Investigation of Herringbone Polycyclic Aromatic Hydrocarbons (HB-PAHs): Part 2. Pressure Dependent Electronic Properties”J. Phys. Chem. C, 122, 23828 (2018).
  36. M. Hammouri, T. Garcia, C. Cook, S. Monaco, J. Liang, N. Marom, and B. Schatschneider “Pressure Dependent High-throughput DFT Investigation of Herringbone Polycyclic Aromatic Hydrocarbons (HB-PAHs): Part 1. Pressure Dependent Structure Trends”J. Phys. Chem. C, 122, 23815 (2018).
  37. X. Wang, X. Liu, C. J. Cook, B. Schatschneider, and N. Marom “On the Possibility of Singlet Fission in Crystalline Quaterrylene”, J. Chem. Phys. 148, 184101 (2018).
  38. F. Curtis, T. Rose, and N. Marom “Evolutionary Niching in the GAtor Genetic Algorithm for Molecular Crystal Structure Prediction”, Faraday Discuss. DOI: 10.1039/C8FD00067K (2018).
  39. F. Curtis, X. Li, T. Rose, A. Vazquez-Mayagoitia, S. Bhattacharya, L. M. Ghiringhelli, and N. Marom “GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction”J. Chem. Theory Comput., DOI: 10.1021/acs.jctc.7b01152 (2018).
  40. X. Li, F. Curtis, T. Rose, C. Schober, A. Vazquez-Mayagoitia, K. Reuter, H. Oberhofer, and N. Marom “Genarris: Random Generation of Molecular Crystal Structures and Fast Screening with a Harris Approximation”, J. Chem. Phys., 148, 241701 (2018).
  41. Thierbach, C. Neiss, L. Gallandi, N. Marom, T. Körzdörfer, and A. Görling “Accurate valence ionization energies from Kohn-Sham eigenvalues with the help of potential adjustors”, J. Chem. Theory Comput., DOI: 10.1021/acs.jctc.7b00490 (2017).
  42. N. Marom “Accurate Description of the Electronic Structure of Organic Semiconductors by GW Methods”, J. Phys.: Condens. Matter 29, 103003 (2017).
  43. X. Wang, T. Garcia, S. Monaco, B. Schatschneider, and N. Marom “Effect of Crystal Packing on the Excitonic Properties of Rubrene Polymorphs”, CrystEngComm 18, 7353 (2016).
  44. F. Curtis, X. Wang, and N. Marom “Effect of Packing Motifs on the Energy Ranking and Electronic Properties of Putative Crystal Structures of Tricyano-1,4-dithiino[c]-isothiazole”, Acta Crystallographica B 72, 562 (2016).
  45. A. M. Reilly et al. Report on the Sixth Blind Test of Organic Crystal-Structure Prediction Methods, Acta Crystallographica B, 72, 439 (2016).
  46. O. Dolgounitcheva, M. Díaz-Tinoco, V. G. Zakrzewski, R. M. Richard, N. Marom, C. D. Sherrill, and J. V. Ortiz “Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods”, J. Chem. Theory Comput. 12, 627 (2016)
  47. J. Knight, X. Wang, L. Gallandi, O. Dolgounitcheva, X. Ren, J. V. Ortiz, P. Rinke, T. Körzdörfer, and N. Marom “Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods”, J. Chem. Theory Comput. 12, 615 (2016)
  48. L. Gallandi, N. Marom, P. Rinke, and T. Körzdörfer “Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-empirically Tuned Long-range Corrected Hybrid Functionals”, J. Chem. Theory Comput. 12, 605 (2016)
  49. R. M. Richard, M. S. Marshall, O. Dolgounitcheva, J. V. Ortiz, J. L. Brédas, N. Marom, and C. D. Sherrill “Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I: Reference Data at the CCSD(T) Complete Basis Set Limit”, J. Chem. Theory Comput. 12, 595 (2016)
  50. X. Ren, N. Marom, F. Caruso, M. Scheffler, and P. Rinke “Beyond the GW Approximation: a Second-Order Screened Exchange Correction”, Phys. Rev. B 92, 081104(R) (2015).
  51. S. Bhattacharya, B. H. Sonin, C. J. Jumonville, L. M. Ghiringhelli, and N. Marom “Computational Design of Nanoclusters by Property-Based Genetic Algorithms: Tuning the Electronic Properties of (TiO2)n Clusters”, Phys. Rev. B 91, 241115(R) (2015).
  52. M. Kim, N. Marom, N. S. Bobbitt, and J. R. Chelikowsky “A First-Principles Study of the Electronic and Structural Properties of Sb and F doped SnO2 Nanocrystals”, J. Chem. Phys., 142 044704 (2015).
  53. N. S. Bobbitt, M. Kim, N. Sai, N. Marom, and J. R. Chelikowsky “First Principles Calculations for Size Trends in Ga- and Al- Doped Zinc Oxide Nanocrystals with Wurtzite and Zincblende Structures”, J. Chem. Phys., 141 094309 (2014).
  54. N. Marom, T. Körzdörfer, X. Ren, A. Tkatchenko, and J. R. Chelikowsky “Size Effects in the Interface Level Alignment Of Dye-Sensitized TiO2 Clusters”, J. Phys. Chem. Lett. 5 2395 (2014).
  55. T. Straasø, N. Marom, I. Solomonov, L. K. Barfod, M. Burghammer, R. Feidenhans’l, J. Als-Nielsen, and L. Leiserowitz “The Malaria Pigment Hemozoin Comprises at Most Four Different Isomer Units in Two Crystalline Models: Chiral as Based on a Biochemical Hypothesis, or Centrosymmetric Made of Enantiomorphous Segments”, Crystal Growth & Design, 14 1543 (2014).
  56. N. Marom, R. A. DiStasio Jr., V. Atalla, S. Levchenko, A. M. Reilly, J. R. Chelikowsky, L. Leiserowitz, and A. Tkatchenko “Many-Body Dispersion Interactions in Molecular Crystal Polymorphism”,  Angew. Chem. Int. Ed. 52,6629 (2013).
  57. B. Schatschneider, J. Liang, A. M. Reilly, N. Marom, G. Zhang, and A. Tkatchenko “Electrodynamic Response and Stability of Molecular Crystals”,  Phys. Rev. B 87, 060104(R) (2013).
  58. E. Salomon, P. Amsalem, N. Marom, L. Kronik, N. Koch, and T. Angot “Electronic Structure of CoPc Adsorbed onto Ag(111): Evidence for Molecule-Substrate Interaction  Mediated by Co 3d Orbitals”,  Phys. Rev. B 87 075407 (2013).
  59. N. Marom, F. Caruso, X. Ren, O. Hofmann, T. Körzdörfer, J. R. Chelikowsky, A. Rubio, M. Scheffler, and P. Rinke “Benchmark of GW Methods for Azabenzenes”,  Phys. Rev. B 86 245127 (2012).
  60. T. Körzdörfer, R. M. Parrish, N. Marom, J. S. Sears, C. D. Sherrill, and J. L. Brédas “Assessment of the Performance of Tuned Range-Separated Hybrid Density Functionals in Predicting Accurate Quasiparticle Spectra”,  Phys. Rev. B 86 205110 (2012).
  61. T. Körzdörfer and N. Marom “A Strategy for Finding a Reliable Starting Point for G0W0 Demonstrated for Molecules”,  Phys. Rev. B 86, 041110(R) (2012).
  62. J. E. Moussa, N. Marom, N. Sai, and J. R. Chelikowsky “Theoretical Design of a Shallow Donor in Diamond by Lithium-Nitrogen Codoping”,  Phys. Rev. Lett. 108, 226404 (2012).
  63. N. Marom, M. Kim, and J. R. Chelikowsky “Structure Selection Based on High Vertical Electron Affinity for TiO2 Clusters”,  Phys. Rev. Lett. 108, 106801 (2012).
  64. N. Marom, J. E. Moussa, X. Ren, A. Tkatchenko, and J. R. Chelikowsky “Electronic Structure of Dye-Sensitized TiO2 Clusters from Many-Body Perturbation Theory”,  Phys. Rev. B 84, 245115 (2011).
  65. N. Marom, X. Ren, J. E. Moussa, J. R. Chelikowsky, and L. Kronik “Electronic Structure of Copper Phthalocyanine from G0W0 Calculations”,  Phys. Rev. B 84, 195143 (2011).
  66. N. Marom, A. Tkatchenko, M. Rossi, V. V. Gobre, O. Hod, M. Scheffler, and L. Kronik “Dispersion Interactions With Density-Functional Theory: Benchmarking Semi-Empirical and Inter-Atomic Pair-Wise Corrected Density Functionals”,   J. Chem. Theory  Comput. 7, 3944 (2011).
  67. N. Marom, A. Tkatchenko, S. Kapishnikov, L. Kronik, and L. Leiserowitz “Structure and Formation of Synthetic Hemozoin: Insights from First Principles Calculations”,  Crystal Growth & Design 11, 3332 (2011).
  68. N. Marom, J. Bernstein, J. Garel, A. Tkatchenko, E. Joselevich, L. Kronik, and O. Hod “Stacking and Registry Effects in Layered Materials: The Case of Hexagonal Boron Nitride”,  Phys. Rev. Lett. 105, 046801 (2010).
  69. N. Marom, A. Tkatchenko, M. Scheffler,and L. Kronik, “A Balanced Description of Dispersive Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal-Phthalocyanine Dimers”,  J. Chem. Theory Comput., 6, 81 (2010).
  70. B. D. Schultz, N. Marom, D. Naveh, X. Lou, C. Adelmann, J. Strand, P. A. Crowell, L. Kronik, and C. J. Palmstrøm, “Spin Injection Across The Fe/GaAs Interface: Dominated by Interfacial Ordering”,  Phys. Rev. B. 80, 201309(R) (2009).
  71. T. Körzdörfer, S. Kümmel, N. Marom, and L. Kronik, “When to Trust Photoelectron Spectra from Kohn-Sham Eigenvalues: The Case of Organic Semiconductors”,  Phys. Rev. B 79, 201205(R) (2009)Phys. Rev. B82, 129903 (2010) (E).
  72. N. Marom and L. Kronik, “Density Functional Theory of Transition Metal Phthalocyanines. II: Electronic Structure of MnPc and FePc – Symmetry and Symmetry Breaking”, Appl. Phys. A 95, 165 (2009).
  73. N. Marom and L. Kronik, “Density Functional Theory of Transition Metal Phthalocyanines. I: Electronic Structure of NiPc and CoPc – Self-Interaction Effects”, Appl. Phys. A 95, 159 (2009).
  74. N. Marom, O. Hod, G. E. Scuseria, and L. Kronik, “Electronic Structure of Copper Phthalocyanine: a Comparative Density Functional Theory Study”, J. Chem. Phys. 128, 164107 (2008).