2017 – 2019

44. 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).

43. 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).

42. Addicoat et al. “Structure Searching Methods: General Discussion” Faraday Discussions 211, 133 (2018)

41. Addicoat et al. “Crystal Structure Evaluation: Calculating Relative Stabilities and Other Criteria: General Discussion” Faraday Discussions 211, 325 (2018)

40. M. Hammouri, T. Garcia, C. Cook, S. Monaco, S. Jezowski, 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).

39. M. Hammouri, T. Garcia, C. Cook, S. Monaco, S. Jezowski, 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).

38. 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).

37. F. Curtis, T. Rose, and N. Marom “Evolutionary Niching in the GAtor Genetic Algorithm for Molecular Crystal Structure Prediction”, Faraday Discuss. 211, 61 (2018).

36. 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).

35. 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).

34. 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).

33. N. Marom “Accurate Description of the Electronic Structure of Organic Semiconductors by GW Methods”, J. Phys.: Condens. Matter 29, 103003 (2017).