(Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers

Masayoshi Nakano, Hitoshi Fukui, Takuya Minami, +8

Theoretical Chemistry Accounts

EngineeringOccupation NumbersPhysicsNatural SciencesSpectra-structure Correlation +8

Theoretical study of third-order nonlinear optical properties in square nanographenes with open-shell singlet ground states

Masayoshi Nakano, Hiroshi Nagai, Hitoshi Fukui, +9

Chemical Physics Letters

Quantum ScienceSquare NanographenesGraphene-based Nano-antennasTheoretical StudyEngineering +12

Theoretical study on third-order nonlinear optical properties in hexagonal graphene nanoflakes: Edge shape effect

Hiroshi Nagai, Masayoshi Nakano, Kyohei Yoneda, +10

Chemical Physics Letters

Materials ScienceGraphene NanomeshesGraphene Quantum DotTheoretical StudyHexagonal Graphene Nanoflakes +11

Size dependences of the diradical character and the second hyperpolarizabilities in dicyclopenta-fused acenes: relationships with their aromaticity/antiaromaticity

Shuto Motomura, Masayoshi Nakano, Hitoshi Fukui, +4

Physical Chemistry Chemical Physics

EngineeringMagnetic ResonanceOrganic ChemistryChemistryElectronic Structure +15

Halide Ion Complexes of Decaborane (B₁₀H₁₄) and Their Derivatives: Noncovalent Charge Transfer Effect on Second-Order Nonlinear Optical Properties

Shabbir Muhammad, Takuya Minami, Hitoshi Fukui, +4

The Journal of Physical Chemistry A

Optical MaterialsEngineeringComputational ChemistryChemistrySpectra-structure Correlation +15

Effect of biofilm on ennoblement and localized corrosion of stainless steel in fresh dam-water

Jinsun Liao, Hitoshi Fukui, Tetsuya Urakami, +1

Corrosion Science

Corrosion ProtectionEngineeringFresh Dam-waterStainless SteelCorrosion +5

Theoretical investigation on the second hyperpolarizabilities of open-shell singlet systems by spin-unrestricted density functional theory with long-range correction: Range separating parameter dependence

Sean Bonness, Hitoshi Fukui, Kyohei Yoneda, +4

Chemical Physics Letters

Quantum ScienceEngineeringPhysicsTheoretical InvestigationNatural Sciences +6

Theoretical Study on Second Hyperpolarizabilities of Singlet Diradical Square Planar Nickel Complexes Involving <i>o</i>-Semiquinonato Type Ligands

Hitoshi Fukui, Ryohei Kishi, Takuya Minami, +8

The Journal of Physical Chemistry A

Open‐Shell Characters and Second Hyperpolarizabilities of One‐Dimensional Graphene Nanoflakes Composed of Trigonal Graphene Units

Kyohei Yoneda, Masayoshi Nakano, Hitoshi Fukui, +5

ChemPhysChem

Origin of the Enhancement of the Second Hyperpolarizabilities in Open-Shell Singlet Transition-Metal Systems with Metal–Metal Multiple Bonds

Hitoshi Fukui, Masayoshi Nakano, Yasuteru Shigeta, +1

The Journal of Physical Chemistry Letters

EngineeringTheoretical Inorganic ChemistrySpin-unrestricted Coupled-cluster MethodComputational ChemistryChemistry +17