Quantum Chemistry Laboratory

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The focus of our group is on theoretical and computational investigation to describe chemical nature and reactivities of molecular systems by means of quantum chemistry calculations. Exploiting the advanced theory, we have achieved unconventional electronic structure calculations for challenging molecular systems, entailing functioning organic systems and biological/synesthetic inorganic catalysis. The lab has been carrying out theoretical research in such a way to expand the domain of applications of quantum chemistry calculations by developing efficient algorithms and cutting-edge theories and by making the best use of state-of-the-art computer techniques.

Quantum Chemistry Laboratory
ITbM, Science & Agricultural Building / 4F

Current Articles

1) R. Y. Shimizu, T. Yanai, Y. Kurashige, and D. Yokogawa, “Electronically Excited Solute Described by RISM Approach Coupled with Multireference Perturbation Theory: Vertical Excitation Energies of Bioimaging Probes,” J. Chem. Theory Comput. 14, 5673-5679 (2018)

2) T. Yanai, M. Saitow, X.-G. Xiong, Y. Kurashige, J. Chalupský, S. Guo, and S. Sharma, “Multi-state complete active-space second-order perturbation theory with density matrix renormalization group reference wave functions,” J. Chem. Theory Comput. 13, 4829–4840 (2017).

3) X.-G. Xiong, and T. Yanai, “Projector Augmented Wave Method Incorporated into Gauss-type Atomic Orbital Based Density Functional Theory,” J. Comp. Theo. Chem. 13, 3236–3249 (2017).

4) Y. Kobayashi, H. Okajima, H. Sotome, T. Yanai, K. Mutoh, Y. Yoneda, Y. Shigeta, A. Sakamoto, H. Miyasaka, and J. Abe, “Direct Observation of the Ultrafast Dynamic Evolution of Open-Shell Biradical Contributions in Photochromic Radical Dimer,” J. Am. Chem. Soc., 139 (18), 6382–6389 (2017).

5) M. Okamura, M. Kondo, R. Kuga, Y. Kurashige, T. Yanai, S. Hayami, M. Yoshida, K. Yoneda, S. Kawata and S. Masaoka, “A pentanuclear iron catalyst designed for water oxidation,” Nature, 530, 465-468 (2016).

6) T. Yanai, Y. Kurashige, W. Mizukami, J. Chalupský, T. N. Lan, and M. Saitow, “Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications,” Int. J. Quantum Chem. 115, 283-299 (2015)

7) Y. Kurashige, G. K-L. Chan, and T. Yanai, “Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II,” Nature Chem. 5, 660-666 (2013).


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