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Researchers detail

Associate Professor

YANAI, Takeshi

TEL: 0564-55-7301
Mail: yanait_at_ims.ac.jp (Please replace the "_at_" with @ )
Affiliation laboratory:
Location: Myoudaiji, South Laboratory Bldg. Room413


Theoretical and Computational Molecular Science, Theoretical Molecular Science I


1997  B.S. University of Tokyo 
2001  Ph.D.  University of Tokyo
2001  Postdoctoral Fellow, University of Tokyo    
2002  Postdoctoral Fellow, Pacific Northwest National Laboratory (US)    
2002  Postdoctoral Fellow, Oak Ridge National Laboratory (US)    
2005  Postdoctoral Fellow, Cornell University (US)    
2007  Professor, Institute for Molecular Science    
         Professor, The Graduate University for Advanced Studies  


2008  Chemical Physics Letters Most Cited Paper 2003-2007 Award    
2009  The Wiley-International Journal of Quantum Chemistry Young
Investigator Award    
2013  Laureate, International Academy of Quantum Molecular Science    
2013  Japan Society of Molecular Science   

Main research themes

Advanced Electronic Structure Theory in Quantum Chemistry
kewords Electronic Structure Theory, Quantum Chemistry, Computational Chemistry
PDF Annual Review : PDF

Selected Publications

  1. Y. Kurashige and T. Yanai, “High-Performance Ab Initio Density Matrix Renormalization Group Method: Applicability to Large-Scale Multireference Problems for Metal Compounds,” J. Chem. Phys. 130, 234114 (21 pages) (2009).
  2. W. Mizukami, Y. Kurashige and T. Yanai, “More π Electrons Make a Difference: Emergence of Many Radicals on Graphene Nanoribbons Studied by Ab Initio DMRG Theory,” J. Chem. Theory Comput. 9, 401–407 (2013).
  3. Y. Kurashige, G. K-L. Chan and T. Yanai, “Entangled Quantum Electronic Wavefunctions of the Mn4CaO5 Cluster in Photosystem II,” Nat. Chem. 5, 660–666 (2013).