Yuki KURASHIGE (Program-Specific Associate Professor)

Field of Expertise:

Quantum chemistry

Research Interests:

1. Development of molecular electronic-structure theory
2. Electronic properties of transition metal complexes
3. Photophysical properties of π-conjugated molecules

Selected Papers:

1. “Coherent singlet fission activated by symmetry breaking”
   K. Miyata, Y. Kurashige, K. Watanabe, T. Sugimoto, S. Takahashi, S. Tanaka, J. Takeya, T. Yanai, Y. Matsumoto
   Nature Chemistry, (2017) DOI: 10.1038/nchem.2784
2. “A pentanuclear iron catalyst designed for water oxidation”
   M. Okamura, M. Kondo, R. Kuga, Y. Kurashige, T. Yanai, S. Hayami, V.K.K. Praneeth, M. Yoshida, K. Yoneda, S. Kawata, and S. Masaoka
   Nature, 530 (2016) 465−468.
3. “Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group”
   Y. Kurashige, J. Chalpský, T.N. Lan, and T. Yanai
   The Journal of Chemical Physics, 141 (2014) 174111.
4. “Theoretical study of the π→π excited states of oligoacenes: a full π-valance DMRG-CASPT2 study”
   Y. Kurashige, T. Yanai
   Bulletin of the Chemical Society of Japan, 87 (2014) 1071–1073. (BCSJ Award Article)
5. “Radical O-O coupling reaction in diferrate-mediated water oxidation studied with multireference wave function theory”
   Y. Kurashige, M. Saitow, J. Chalpský, T. Yanai
   Physical Chemistry Chemical Physics, 16 (2014) 11988−11999
6. “Multireference electron correlation methods with density-matrix renormalization group reference functions ”
   Y. Kurashige
   Molecular Physics, 112 (2014) New Views:1485−1494.
7. “Entangled quantum electronic wavefunctions of the Mn₄CaO₅ cluster in photosystem II”
   Y. Kurashige, G.K.-L. Chan, and T. Yanai
   Nature Chemistry, 5 (2013) 660−666.
8. “Optimization of orbital-specific virtuals in local Møller-Plesset perturbation theory”
   Y. Kurashige, J. Yang, G.K.-L. Chan, and F.R. Manby
   The Journal of Chemical Physics, 136 (2012) 124106.
9. “Second-order perturbation theory with a DMRG self-consistent field reference function: Theory and application to the study of chromium dimer ”
   Y. Kurashige, T. Yanai
   The Journal of Chemical Physics, 135 (2011) 094104.
10. “High-performance ab initio density matrix renormalization group method: applicability to large-scale multireference problems for metal compounds
    Y. Kurashige and T. Yanai
    The Journal of Chemical Physics, 130 (2009) 234114.

Academic careers:

2005-2008 Department of Applied Chemistry, The University of Tokyo, Japan (Ph.D.).
2005-2008 JSPS Research Fellowship for Young Scientists (DC1) at The University of Tokyo
2008-2016 Assistant Professor at Institute for Molecular Science.
2010-2010 Visiting Fellow, School of Chemistry, University of Bristol, UK
2016-2016 Associate Professor at Graduate School of System Informatics, Kobe University.
2014-present Researcher of PRESTO, Japan Science and Technology Agency.
2016-present Program-specific Associate Professor at Graduate School of Science, Kyoto University.

Awards:

2016 The Young Scientists’ Prize, The Commendation for Science and Technology by The MEXT.
2015 The 64th Chemical Society of Japan Young Chemists Award, The Chemical Society of Japan
2014 Morino Science Award, Morino Foundation for Molecular Science
2012 Young Researcher Award from National Institute of Natural Sciences, National Institute of Natural Sciences

Contact Information:

Phone: 81(Japan)-75-753-4004
Fax: 81(Japan)-75-753-4000
E-mail: kura + @kuchem.kyoto-u.ac.jp

Link:

Theoretical Chemistry Laboratory (internal link)
Theoretical Chemistry Group web site

This page was last modified on 05 April 2018.