2014 – 2016

32. 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).

31. 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).

30. A. M. Reilly et al. “Report on the Sixth Blind Test of Organic Crystal-Structure Prediction Methods”, Acta Crystallographica B, 72, 439 (2016).

29. 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)

28. 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)

27. 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)

26. 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)

25. 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).

24. 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).

23. 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).

22. 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).

21. 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).

20. 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).