(1)Theoretical Chemistry for Advanced Nanomaterials -Functional Analysis by Computation and Experiment- Editor: Taku Onishi
Taku Onishi, Chapter 1 (2020)Springer Nature
(2)Theoretical Chemistry for Advanced Nanomaterials
-Functional Analysis by Computation and Experiment- Editor: Taku Onishi
Taku Onishi, Chapter 2 (2000) Springer Nature
https://www.springer.com/gp/book/9789811500053
(3)Quantum Computational Chemistry
Modelling and Calculation for Functional Materials
Taku Onishi, pp. 1-290 (16 chapters), Springer Nature
Appeals to both theoretical and experimental chemists
Explains how to do modelling and calculation through many research examples
Demonstrates how to interpret calculated molecular orbitals
*Libraries where this book is stored
(4)Progress in Theoretical Chemistry and Physics
“A Theoretical Study of Covalent Bonding Formation Between Helium and Hydrogen”
Taku Onishi, Vol. 31 (2018) pp. 203-211 Springer Nature
(5)Progress in Theoretical Chemistry and Physics
“A theoretical study on a visible light photocatalytic activity in carbon-doped SrTiO3 perovskite”
Taku Onishi, Vol. 27, Chapter 13 (2013) pp. 221-232, Springer Nature
(6) Progress in Theoretical Chemistry and Physics
“A Theoretical Study on Proton Conduction Mechanism in BaZrO3 Perovskite”
Taku Onishi, Trygve Helgaker, Vol. 27, Chapter 14 (2013) pp. 233-248, Springer Nature
Review (peer-review)
(1)Quantum Chemistry in Proton-Conductors: Mechanism Elucidation and Materials Design
Taku Onishi
Advances in Quantum Chemistry, Vol. 70, Chapter 2 (2015) pp. 31-67, Elsevier
(2)Quantum Chemistry in Functional Inorganic Chemistry
Taku Onishi
Advances in Quantum Chemistry, Vol. 64, Chapter 2 (2012) pp. 31-81, Elsevier
Papers (peer-review)
(1)Proton conducting mechanism in perovskite metal oxides from viewpoints of local structural relaxation and local chemical bonding change
Taku Onishi
AIP Conference Proceedings 2186, (2019) 030002, AIP Pubishing
(2)Preface of “The 5th Computational Chemistry (CC) Symposium”
Taku Onishi
(3)A theoretical study of hydrogen anion transport in BaTiO3 Perovskite
Taku Onishi
AIP Conference Proceedings, 2040 (2018) 020002, AIP Publishing
(4)Preface of “The 4th Computational Chemistry (CC) Symposium”
Taku Onishi
AIP Conference Proceedings, 2040 (2018) 020001, AIP Publishing
(5)Hydrogen Molecule Defect in Proton-Conductive SrTiO3 Perovskite
Taku Onishi
AIP Conference Proceedings, 1906 (2017) 030002, AIP Publishing
(6)Preface of “The 3rd Computational Chemistry (CC) Symposium”
Taku Onishi
AIP Conference Proceedings, 1906 (2017) 030001, AIP Publishing
(7)Orbital Energy and Bond Order of Covalent Helium Dimer
Taku Onishi
AIP Conference Proceedings, 1790 (2016) 020002, AIP Publishing
(8)Preface of the “2nd Computational Chemistry (CC) Symposium”
Taku Onishi
AIP Conference Proceedings, 1790 (2016) 020001, AIP Publishing
(9)A Molecular Orbital Analysis on Helium Dimer and Helium-Containing Materials
Taku Onishi
J. Chin. Chem. Soc. 63 (2016) pp. 83-86, Wiley
(10)Preface of the“Symposium on Computational Chemistry (CC)”
Taku Onishi
AIP Conference Proceedings, 1702 (2015) 090001, AIP Publishing
(11)Recent Computational Chemistry
Taku Onishi
AIP Conference Proceedings, 1702 (2015) 090002, AIP Publishing
(12)A Material Design on Radioactive Cesium Adsorbent: Cs1-xNaxMnII(CN)3 Prussian Blue Analogue
Taku Onishi
Journal of Computer Chemistry, Japan 14 (2015) pp. 36-42, Society of Computer Chemistry, Japan
(13)A Theoretical Study on Superexchange Interaction in KCoF3 and Cs1-xNaxMnII(CN)3 by Chemical Bonding Rule
Taku Onishi
Journal of Computer Chemistry, Japan 13 (2014) pp. 319-320, Society of Computer Chemistry, Japan
(14)A material design of a new high-performance ferroelectric. I. SrTiO2C perovskite
Taku Onishi
Mol. Phys, 112 (2013) pp. 533-538, Taylor & Francis
(15)A theoretical study on hydrogen transport mechanism in SrTiO3 perovskite. II.
Scandium doping at titanium site
Taku Onishi and Trygve Helgaker
Int. J. Quant. Chem. 113 (2013) pp. 599-604, Wiley
(16)A material design on new sodium ion conductor for sodium–sulfur battery. I.
NaAlO(CN)2 and NaxAl1-X/3(CN)3 perovskite
Taku Onishi
Int. J. Quant. Chem. 112 (2012) pp. 3777-3781, Wiley
(17)A theoretical study on hydrogen transport mechanism in SrTiO3 perovskite
Taku Onishi and Trygve Helgaker
Int. J. Quant. Chem. 112 (2012) pp. 201-207, Wiley
(18)The effects of counter cation on oxide ion conductivity: In the case of Sr-doped LaAlO3 perovskite
Taku Onishi
Int. J. Quant. Chem. 110 (2010) pp. 2912-2917, Wiley
(19)The theoretical study on the bandgap change in the nitrogen-doped perovskite-type titanium oxide of SrTiO3
Taku Onishi
Top. Catal. 53 (2010) pp. 566-570, Springer
(20)The mechanism elucidation of oxide ion conduction in the perovskite-type iron oxide of SrFeO3
Taku Onishi
J. Phys. Soc. Jpn. 79, Suppl. A (2010) pp. 102-105, The Physical Society of Japan
(21)Theoretical study on the effects of the oxygen-doping for the perovskite-type manganese fluoride
of KxBa(1-x)/2MnF3
Taku Onishi
Int. J. Quant. Chem. 109 (2009) pp. 3659-3665, Wiley
(22)The effects of counter cation on lithium ion conductivity: In the case of the
perovskite-type titanium oxides of La2/3−xLi3xTiO3 and LaTiO3
Taku Onishi
Solid State Ionics 180 (2009) pp. 592-597, Elsevier
(23)The theoretical study for the perovskite-type manganese fluorides of KMnF3, RbMnF3 and K1-xLixMnF3
Taku Onishi
Polyhedron 28 (2009) pp. 1792-1795, Elsevier
(24)Theoretical calculations of effective exchange integrals by spin projected and unprojected
broken-symmetry methods II: Cluster models of Jahn–Teller distorted K2CuF4 solid
Taku Onishi and Kizashi Yamaguchi
Polyhedron 28 (2009) pp. 1972-1976, Elsevier
(25)The hybrid-DFT study on bandgap estimation for the perovskite-type titanium oxide of SrTiO3
Taku Onishi
Int. J. Quant. Chem. 108 (2008) pp. 2856-2861, Wiley
(26)The changes of magnetic proper ties of the perovskite-type titanium oxides by the structural distortions:
In the case of LaTiO3 and YTiO3
Taku Onishi
Int. J. Quant. Chem. 107 (2007) pp. 3089-3093, Wiley
(27)The theoretical study on the magnetic iｓnteractions of the perovskite-type KFeF3 and RbFeF3 solids
Taku Onishi and Y. Yoshioka
e-J. Surf. Sci. Nanotech. 5 (2007) pp. 20-22, The Surface Science Society of Japan
(28)The theoretical study on the spin states of the perovskite-type KCoF3 solid
Taku Onishi and Y. Yoshioka
e-J. Surf. Sci. Nanotech. 5 (2007) pp. 17-19, The Surface Science Society of Japan
(29) Theoretical calculations of effective exchange integrals by spin projected and unprojected
broken-symmetry methods. III. Cluster models of three-dimensional KNiF3 solid
Taku Onishi and Kizashi Yamaguchi
J. Chem. Phys. 121 (2004) pp. 2199-2207, AIP Publishing
(30)Theoretical calculations of effective exchange integrals by spin projected and unprojected
broken-symmetry methods I: Cluster models of K2NiF4-type solids
Taku Onishi, Daisuke Yamaki, Kizashi Yamaguchi and Yu Takano
J. Chem. Phys. 118 (2003) pp. 9747-9761, AIP Publishing
(31)Theoretical studies on the electronic states of electron-doped copper oxides
Taku Onishi, Daisuke Yamaki and Kizashi Yamaguchi
Polyhedron 22 (2003) pp. 2191-2197, Elsevier
(32)Theoretical studies on magnetic interaction in Mn(II)(hfc)2{di(4-pyridyl)phenylcarbene} and
CuI)(hfc)2{di(4-pyridyl)phenylcarbene}
Yu Takano, Yasutaka Kitagawa, Taku Onishi, Yasunori Yoshioka, Kizashi Yamaguchi, Noboru Koga
and Hiizu Iwamura
J. Am. Chem. Soc. 124 (2002) pp. 450-461, ACS Publications
(33)Theoretical studies on the electronic states of hole-doped copper oxides
Taku Onishi, Yu Takano, Daisuke Yamaki and Kizashi Yamaguchi
Mol. Cryst. Liq. Cryst. 379 (2002) pp. 507-512, Taylor & Francis
(34)Spin-mediated superconductivity in cuprates, organic conductors and p–d conjugated systems
Kizashi Yamaguchi, Yasutaka Kitagawa, Taku Onishi, Hiroshi Isobe, Takashi Kawakami, Hidemi Nagao
and Satoshi Takamizawa
Coord. Chem. Rev. 226 (2002) pp. 235-249, Elsevier
(35)Theoretical study on the magnetic interaction for manganese oxides
Taku Onishi, Y. Takano, Y. Kitagawa, Y. Yoshioka, and K. Yamaguchi
Mol. Cryst. Liq. Cryst. 376 (2002) pp. 335-340, Taylor & Francis
(36)The theoretical study of the magnetic interaction for M-O-M type metal oxides.
Comparison of broken-symmetry approaches
Taku Onishi, Yu Takano, Yasutaka Kitagawa, Takashi Kawakami, Yasunori Yoshioka and Kizashi Yamaguchi
Polyhedron 20 (2001) pp. 1177-1184, Elsevier
(37)Theoretical studies on the magnetic interaction and reversible dioxygen binding of the active site
in hemocyanin
Yu Takano, Shigehiro Kubo, Taku Onishi, Hiroshi Isobe, Yasunori Yoshioka and Kizashi Yamaguchi
Chem. Phys. Lett. 335 (2001) pp. 395-403, Elsevier
(38)Density functional and post-Hartree-Fock studies on effective exchange interaction of d-p-d conjugated
systems involving m-phenylene-type bridge
Yu Takano, Taku Onishi, Yasutaka Kitagawa, Tomohisa Soda, Yasunori Yoshioka and Kizashi Yamaguchi
Int. J. Quant. Chem. 80 (2000) pp. 681-691, Wiley
(39)Theoretical studies on effective spin interactions, spin alignments and macroscopic spin tunneling in
polynuclear manganese and related complexes and their mesoscopic clusters
Hidemi Nagao, Masamichi Nishino, Yasuteru Shigeta, Tomohisa Soda, Yasutaka Kitagawa, Taku Onishi,
Yasunori Yoshioka and Kizashi Yamaguchi
Coord. Chem. Rev. 198 (2000) pp. 265-295, Elsevier
(40)Ab initio computations of effective exchange integrals for H-H, H-He-H and Mn2O2 complex:
comparison of broken-symmetry approaches
Tomohisa Soda, Yasutaka Kitagawa, Taku Onishi, Yu Takano, Yasuteru Shigeta, Hidemi Nagao, Yasunori Yoshioka and Kizashi Yamaguchi
Chem. Phys. Lett. 319 (2000) pp. 223-230, Taylor & Francis
(41)Thoretical studies on magnetic interactions of di-m-oxo bridged manganese dimers
Tomohisa Soda, Yasutaka Kitagawa, Taku Onishi, Yu Takano, Yasunori Yoshioka and Kizashi Yamaguchi
Mol. Cryst. Liq. Cryst. 343 (2000) pp. 157-162, Taylor & Francis
(42)Theoretical study on necessary conditions for reversible photoinduced magnetization:
cobalt-iron cyanide system
Masamichi Nishino, Yasutaka Kitagawa, Taku Onishi, Tomohisa Soda, Yu Takano, Hidemi Nagao,
Yasunori Yoshioka and Kizashi Yamaguchi
Mol. Cryst. Liq. Cryst. 343 (2000) pp. 151-156, Taylor & Francis
(43)Theoretical studies on magnetic interactions of dichromium tetraacetate by using
hybrid density functional method
Yasutaka Kitagawa, Tomohisa Soda, Taku Onishi, Yu Takano, Masamichi Nishino, Yoshioka and Kizashi Yamaguchi
Mol. Cryst. Liq. Cryst. 343 (2000) pp. 145-150, Taylor & Francis
(44)Theoretical study of the antiferromagnetic model clusters of K2MX4 type solids
Taku Onishi, Tomohisa Soda, Yasutaka Kitagawa, Yu Takano, Daisuke Yamaki, Satoshi Takamizawa,
Yasunori Yoshioka and Kizashi Yamaguchi
Mol. Cryst. Liq. Cryst. 343 (2000) pp. 133-138, Taylor & Francis
(45)Theoretical study on magnetic interactions of Mn-p conjugated system
Yu Takano, Tomohisa Soda, Yasutaka Kitagawa, Taku Onishi, Yasunori Yoshioka and Kizashi Yamaguchi
Mol. Cryst. Liq. Cryst. 342 (2000) pp. 291-296, Taylor & Francis