(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

Giant Enhancement of the Second Hyperpolarizabilities of Open-Shell Singlet Polyaromatic Diphenalenyl Diradicaloids by an External Electric Field and Donor–Acceptor Substitution

Masayoshi Nakano, Takuya Minami, Kyohei Yoneda, +8

The Journal of Physical Chemistry Letters

Organic Charge-transfer CompoundGiant EnhancementEngineeringPhysicsNatural Sciences +12

Signature of multiradical character in second hyperpolarizabilities of rectangular graphene nanoflakes

Hiroshi Nagai, Masayoshi Nakano, Kyohei Yoneda, +8

Chemical Physics Letters

Materials ScienceGraphene NanomeshesGraphene-based Nano-antennasGraphene Quantum DotEngineering +13

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

Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems

Ryohei Kishi, Sean Bonness, Kyohei Yoneda, +8

The Journal of Chemical Physics

Spectral TheoryEngineeringDiradical Character DependenceLong-range CorrectionComputational Chemistry +16

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

Impact of Antidot Structure on the Multiradical Characters, Aromaticities, and Third-Order Nonlinear Optical Properties of Hexagonal Graphene Nanoflakes

Kyohei Yoneda, Masayoshi Nakano, Yudai Inoue, +5

The Journal of Physical Chemistry C

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