Quantum Chemistry Group

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Using methods of quantum chemistry, we study a) at the atomic level the formation mechanism of fullerenes, metallofullerenes, nanotubes, peapods, and crystal structures, as well as corrosion and erosion processes at high temperatures. We can predict reliable reaction rate constants that are sought after in more coarse-grained simulations. b) We are computing thermodynamic and spectroscopic properties of nanomaterials and organic catalysts. c) We are currently working on a parallel version of a variable partitioning ONIOM/MD code and related problems.

Quantum Chemistry Group
Science & Agricultural Building / 4F

Current Articles

1) S. Jin, X. Ding, X. Feng, M. Supur, K. Furukawa, S. Takahashi, M. A. Addicoat, M. E. El-Khouly, T. Nakamura, S. Irle, S. Fukuzumi, A. Nagai, and D. Jiang, Angew. Chem. Int. Ed. 52(7), 2017-2021 (2013).

2) X. Feng, M. A. Addicoat, S. Irle, A. Nagai, and D. Jiang, J. Am. Chem. Soc. Commun. 135(2), 546-549 (2013).

3) S. Qi, H. Iida, L. Liu, S. Irle, W. Hu, and E. Yashima, Angew. Chem. Int. Ed. 52(3), 1049-1053, (2013).

4) C. Camacho, Th. A. Niehaus, K. Itami, and S. Irle, Chem. Sci. 4(1), 187-195 (2013).

5) A. Paris, N. Verbitskiy, A. Nefedov, Y. Wang, A. V. Fedorov, D. Haberer, M. Oehzelt, L. Petaccia, D. Usachov, D. V. Vyalikh, H. Sachdev, Ch. Wöll, M. Knupfer, B. Büchner, L. Calliari, L. V. Yashina, S. Irle, and A. Grüneis, Adv. Funct. Mater., Early View (2013).

6) M. Fujihara, Y. Miyata, R. Kitaura, Y. Nishimura, C. Camacho, S. Irle, Y. Iizumi, T. Okazaki, H. Shinohara, J. Phys. Chem. C 116, 15141-15145 (2012).

7) H.-B. Li, A. J. Page, S. Irle, and K. Morokuma, J. Am. Chem. Soc. 134, 15887-15896 (2012).

8) Y. Wang, H.-J. Qian, K. Morokuma, and S. Irle, J. Phys. Chem. A 116, 7154-7160 (2012).

9) J. Wang, Y. Wang, T. Taniguchi, S. Yamaguchi, and S. Irle, J. Phys. Chem. A 116(4), 1151-1158 (2012).

10) D. Yokogawa, J. Chem. Phys. 137, 204101 (2012).


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