Research
Stephan Irle has performed research in computational chemistry and materials sciences in Germany, Austria, the United States, and Japan. He has been a founding principal investigator at the Institute of Transformative Bio-Molecules (WPI-ITbM) at Nagoya University and member of the Japanese “post-K supercomputer” support project. His specialty is the quantum chemical study of complex systems. Target areas are soft matter and biosimulations, excited states of large molecules, catalysis and geosciences. Complementary studies of physicochemical properties, theoretical spectroscopy, and the development of methodologies including approximate quantum chemical methods accompany this research.
Selected Publications
Krstic, P. S.; Han, L.; Irle, S.; Nakai, H. Quantum classical molecular dynamics simulations and analysis of boron nitride nanostructure plasma synthesis from a hot, high pressure gas, Chem. Sci., Advance Article 2018. DOI: 10.1039/C8SC00667A
Vuong, V. Q.; Kuriappan, J. A.; Kubillus, M.; Kranz, J.; Mast, T.; Niehaus, T.; Irle, S.; Elstner, M. Parametrization and Benchmark of LC-DFTB2 for Organic Molecules, J. Chem. Theory Comput. 2018, 14, 115-125. DOI: 10.1021/acs.jctc.7b00947
Ozaki, N.; Sakamoto, H.; Nishihara, T.; Fujimori, T.; Hijikata, Y.; Kimura, R.; Irle, S.; Itami, K. Electro-Activated Conductivity and White Light Emission of a Hydrocarbon Nanoring-Iodine Assembly, Angew. Chem. Int. Ed. 2017, 56, 11196-11202. DOI: 10.1002/anie.201703648 “Hot Paper” of Angew. Chem.
Nishimoto, Y.: Kondo, H.; Yamaguchi, K.; Yokogawa, D.; Yamaguchi, J.; Itami, K.; Irle, S. Theoretical Elucidation of Potential Enantioselectivity in a Pd-Catalyzed Aromatic C-H Coupling Reaction, J. Org. Chem. (Note) 2017, 82, 4900-4906. DOI: 10.1021/acs.joc.6b02675
Nishimoto, Y.; Irle, S. Quantum chemical prediction of vibrational spectra of large molecular systems with radical or metallic electronic structure, Chem. Phys. Lett.2017, 667, 317-321. DOI: 10.1016/j.cplett.2016.11.014
Nozawa R. et al., Stacked antiaromatic porphyrins, Nature Commun. 2016, 7, 13620/1-7. DOI: 10.1038/ncomms13620
Saito, S.; Nobusue, S.; Tsuzaka, E.; Yuan, C.; Mori, C.; Hara, M.: Seki, T.; Camacho, C.; Irle, S.; Yamaguchi, S.; Light-melt adhesive based on dynamic carbon frameworks in a columnar liquid-crystal phase, Nature Commun. 2016, 7, 12094/1-7. DOI: 10.1038/ncomms12094
I. Mitchell, S. Irle, A. J. Page, A Global Reaction Route Mapping-based Kinetic Monte Carlo Algorithm, J. Chem. Phys. 2016, 145, 024105/1-8. DOI: 10.1063/1.4954660
S. Jin, M. Supur, M. A. Addicoat, K. Furukawa, L. Chen, T. Nakamura, S. Fukuzumi, S. Irle, Donglin Jiang, Creation of Superheterojunction Polymers via Direct Polycondensation: Segregated and Bicontinuous Donor-Acceptor Columnar Arrays in Covalent Organic Frameworks for Long-Lived Charge Separation, J. Am. Chem. Soc. 2015, 137, 7817-7827. DOI: 10.1021/jacs.5b03553
Y. Nishimoto, D. G. Fedorov, S. Irle, Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method, J. Chem. Theory Comput. 2014, 10, 4801–4812. DOI: 10.1021/ct500489d Featured on Journal Cover.