Kizashi Yamaguchi

Research interests

Publications

• An oxyl/oxo mechanism for oxygen-oxygen coupling in PSII revealed by an x-ray free-electron laser

  Science · 2019 · 10.1126/science.aax6998

• Unidirectional spin-wave heat conveyer

  Nature Materials · 2013 · 10.1038/nmat3628

• Theoretical illumination of water-inserted structures of the CaMn4O5 cluster in the S2 and S3 states of oxygen-evolving complex of photosystem II: full geometry optimizations by B3LYP hybrid density functional

  Dalton Transactions · 2012 · 10.1039/c2dt31420g

• β -Decay Half-Lives of Very Neutron-Rich Kr to Tc Isotopes on the Boundary of the r -Process Path: An Indication of Fast r -Matter Flow

  Physical Review Letters · 2011 · 10.1103/physrevlett.106.052502

• Electroconductive Porous Coordination Polymer Cu[Cu(pdt)2] Composed of Donor and Acceptor Building Units

  Inorganic Chemistry · 2008 · https://doi.org/10.1021/ic802117q

• A general algorithm for calculation of Heisenberg exchange integrals J in multispin systems

  Chemical Physics Letters · 2006 · 10.1016/j.cplett.2006.10.023

• Second Hyperpolarizability (γ) of Singlet Diradical System: Dependence of γ on the Diradical Character

  The Journal of Physical Chemistry A · 2005 · 10.1021/jp046322x

• Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell π-conjugated systems

  The Journal of Chemical Physics · 2005 · 10.1063/1.1880992

• Second hyperpolarizabilities of polycyclic aromatic hydrocarbons involving phenalenyl radical units

  Chemical Physics Letters · 2005 · 10.1016/j.cplett.2005.10.109

• Theoretical Study on Second Hyperpolarizabilities of Phenylacetylene Dendrimer: Toward an Understanding of Structure−Property Relation in NLO Responses of Fractal Antenna Dendrimers

  Journal of the American Chemical Society · 2002 · https://doi.org/10.1021/ja0115969

• DFT studies of interaction between O2 and Au clusters. The role of anionic surface Au atoms on Au clusters for catalyzed oxygenation

  Chemical Physics Letters · 2001 · 10.1016/s0009-2614(01)00957-5

• Theoretical studies on effective spin interactions, spin alignments and macroscopic spin tunneling in polynuclear manganese and related complexes and their mesoscopic clusters

  Coordination Chemistry Reviews · 2000 · 10.1016/s0010-8545(00)00231-9

• Ab initio computations of effective exchange integrals for H–H, H–He–H and Mn2O2 complex: comparison of broken-symmetry approaches

  Chemical Physics Letters · 2000 · https://doi.org/10.1016/s0009-2614(00)00166-4

• Experimental and Theoretical Studies on the Selectivity of GGG Triplets toward One-Electron Oxidation in B-Form DNA

  Journal of the American Chemical Society · 1999 · 10.1021/ja991032t

• Mapping of the Hot Spots for DNA Damage by One-Electron Oxidation: Efficacy of GG Doublets and GGG Triplets as a Trap in Long-Range Hole Migration

  Journal of the American Chemical Society · 1998 · 10.1021/ja981888i

• Size-consistent approach and density analysis of hyperpolarizability: Second hyperpolarizabilities of polymeric systems with and without defects

  The Journal of Chemical Physics · 1995 · 10.1063/1.470657

• Effective exchange integrals for open-shell species by density functional methods

  Chemical Physics Letters · 1994 · 10.1016/0009-2614(94)01221-0

• Extended Hartree-Fock (EHF) theory of chemical reactions

  Theoretical Chemistry Accounts · 1988 · 10.1007/bf00527740

• Ab initio molecular orbital calculations of effective exchange integrals between transition metal ions

  Chemical Physics Letters · 1988 · 10.1016/0009-2614(88)87049-0

• A spin correction procedure for unrestricted Hartree-Fock and Møller-Plesset wavefunctions for singlet diradicals and polyradicals

  Chemical Physics Letters · 1988 · https://doi.org/10.1016/0009-2614(88)80378-6

• Ab Initio MO Calculations of Effective Exchange Integrals between Transition-Metal Ions via Oxygen Dianions: Nature of the Copper-Oxygen Bonds and Superconductivity

  Japanese Journal of Applied Physics · 1987 · 10.1143/jjap.26.l1362

• MOLECULAR ORBITAL (MO) THEORY FOR MAGNETICALLY INTERACTING ORGANIC COMPOUNDS. AB-INITIO MO CALCULATIONS OF THE EFFECTIVE EXCHANGE INTEGRALS FOR CYCLOPHANE-TYPE CARBENE DIMERS

  Chemistry Letters · 1986 · 10.1246/cl.1986.625

• Ab-Initio Molecular Orbital Studies of Structure and Reactivity of Transition Metal-OXO Compounds

  · 1986 · 10.1007/978-94-009-4746-7_11

• Distribution of odd electrons in ground-state molecules

  Theoretical Chemistry Accounts · 1978 · 10.1007/bf00549017

• The electronic structures of biradicals in the unrestricted Hartree-Fock approximation

  Chemical Physics Letters · 1975 · https://doi.org/10.1016/0009-2614(75)80169-2

Current projects

No projects listed.