1. 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).
  2. 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).
  3. 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., 14, 2246 (2018).
  4. 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).
  5. A. 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. 13, 4726 (2017).
  6. N. Marom “Accurate Description of the Electronic Structure of Organic Semiconductors by GW Methods”, J. Phys.: Condens. Matter 29, 103003 (2017).
  7. 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).
  8. 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).
  9. A. M. Reilly et al. Report on the Sixth Blind Test of Organic Crystal-Structure Prediction Methods, Acta Crystallographica B, 72, 439 (2016).
  10. 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)
  11. 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)
  12. 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)
  13. 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)
  14. 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).
  15. 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).
  16. 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).
  17. 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).
  18. 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).
  19. 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).
  20. 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).
  21. 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).
  22. 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).
  23. 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).
  24. 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).
  25. 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).
  26. 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).
  27. 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).
  28. 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).
  29. 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).
  30. 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).
  31. 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).
  32. 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).
  33. 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).
  34. 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).
  35. 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).
  36. 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).
  37. 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).
  38. 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).