Electronic Structure of Open-Shell Singlet Molecules: Diradical Character Viewpoint

Open-Shell-Character-Based Molecular Design Principles: Applications to Nonlinear Optics and Singlet Fission

(2016) Masayoshi Nakano   CHEMICAL RECORD

Tuning Nonlinear Optical Properties by Altering the Diradical and Charge-Transfer Characteristics of Chichibabin's Hydrocarbon Derivatives

(2016) Kotaro Fukuda et al.   CHEMPHYSCHEM

Quantum Master Equation Approach to Singlet Fission Dynamics of Realistic/Artificial Pentacene Dimer Models: Relative Relaxation Factor Analysis

(2016) Masayoshi Nakano et al.   Journal of Physical Chemistry C

Third-Order Nonlinear Optical Properties of Asymmetric Non-Alternant Open-Shell Condensed-Ring Hydrocarbons: Effects of Diradical Character, Asymmetricity, and Exchange Interaction

(2016) Masayoshi Nakano et al.   Journal of Physical Chemistry C

Nonlinear optical properties in open-shell molecular systems

(2016) Masayoshi Nakano et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Recent Progress in Quinoidal Singlet Biradical Molecules

(2015) Takashi Kubo   CHEMISTRY LETTERS

Interplay between Open-Shell Character, Aromaticity, and Second Hyperpolarizabilities in Indenofluorenes

(2015) Kotaro Fukuda et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Design of Open-Shell Singlet Molecular Systems for Nonlinear Optics

(2015) Masayoshi Nakano et al.   Journal of Physical Chemistry Letters

Zethrenes, Extended p-Quinodimethanes, and Periacenes with a Singlet Biradical Ground State

(2014) Zhe Sun et al.   ACCOUNTS OF CHEMICAL RESEARCH

Open-shell characters and second hyperpolarizabilities for hexagonal graphene nanoflakes including boron nitride domains

(2014) Kyohei Yoneda et al.   CHEMICAL PHYSICS LETTERS

Excited State Aromaticity and Antiaromaticity: Opportunities for Photophysical and Photochemical Rationalizations

(2014) Martin Rosenberg et al.   CHEMICAL REVIEWS

Linear and nonlinear optical properties of indeno[2,1-b]fluorene and its structural isomers

(2014) Simil Thomas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Anthenes: Model systems for understanding the edge state of graphene nanoribbons

(2014) Akihito Konishi et al.   PURE AND APPLIED CHEMISTRY

The Multiradical Character of One- and Two-Dimensional Graphene Nanoribbons

(2013) Felix Plasser et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Indeno[2,1-b]fluorene: A 20-π-Electron Hydrocarbon with Very Low-Energy Light Absorption

(2013) Akihiro Shimizu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Diradicals

(2013) Manabu Abe   CHEMICAL REVIEWS

Benzenoid Polycyclic Hydrocarbons with an Open-Shell Biradical Ground State

(2013) Zhe Sun et al.   Chemistry-An Asian Journal

Signature of Singlet Open-Shell Character on the Optically Allowed Singlet Excitation Energy and Singlet–Triplet Energy Gap

(2013) Takuya Minami et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Pariser–Parr–Pople Model Based Investigation of Ground and Low-Lying Excited States of Long Acenes

(2013) Himanshu Chakraborty et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Pushing Extended p-Quinodimethanes to the Limit: Stable Tetracyano-oligo(N-annulated perylene)quinodimethanes with Tunable Ground States

(2013) Zebing Zeng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis and Characterization of Quarteranthene: Elucidating the Characteristics of the Edge State of Graphene Nanoribbons at the Molecular Level

(2013) Akihito Konishi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Indeno[2,1-c]fluorene: A New Electron-Accepting Scaffold for Organic Electronics

(2013) Aaron G. Fix et al.   ORGANIC LETTERS

Low band gap polycyclic hydrocarbons: from closed-shell near infrared dyes and semiconductors to open-shell radicals

(2012) Zhe Sun et al.   CHEMICAL SOCIETY REVIEWS

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

(2012) Kyohei Yoneda et al.   Journal of Physical Chemistry C

Impact of Diradical Character on Two-Photon Absorption: Bis(acridine) Dimers Synthesized from an Allenic Precursor

(2012) Kenji Kamada et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Kinetically Blocked Stable Heptazethrene and Octazethrene: Closed-Shell or Open-Shell in the Ground State?

(2012) Yuan Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Stable Tetrabenzo-Chichibabin’s Hydrocarbons: Tunable Ground State and Unusual Transition between Their Closed-Shell and Open-Shell Resonance Forms

(2012) Zebing Zeng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Indeno[2,1-a]fluorene: An Air-Stable ortho-Quinodimethane Derivative

(2011) Akihiro Shimizu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Towards Polycyclic Aromatic Hydrocarbons with a Singlet Open-Shell Ground State

(2011) Christoph Lambert   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2011) Kyohei Yoneda et al.   CHEMPHYSCHEM

Open-shell polycyclic aromatic hydrocarbons

(2011) Zhe Sun et al.   JOURNAL OF MATERIALS CHEMISTRY

Focal Point Analysis of the Singlet–Triplet Energy Gap of Octacene and Larger Acenes

(2011) Balázs Hajgató et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Master Equation Method Based on the Broken-Symmetry Time-Dependent Density Functional Theory: Application to Dynamic Polarizability of Open-Shell Molecular Systems

(2011) Ryohei Kishi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2011) Masayoshi Nakano et al.   Journal of Physical Chemistry Letters

Diradical Character View of Singlet Fission

(2011) Takuya Minami et al.   Journal of Physical Chemistry Letters

Neutral Radical and Singlet Biradical Forms of Meso-Free, -Keto, and -Diketo Hexaphyrins(1.1.1.1.1.1): Effects on Aromaticity and Photophysical Properties

(2011) Masatoshi Ishida et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2011) Shuto Motomura et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional

(2011) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

Indeno[1,2-b]fluorenes: Fully Conjugated Antiaromatic Analogues of Acenes

(2010) Daniel T. Chase et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Approximate spin-projected spin-unrestricted density functional theory method: Application to the diradical character dependences of the (hyper)polarizabilities in p-quinodimethane models

(2010) Masayoshi Nakano et al.   CHEMICAL PHYSICS LETTERS

Signature of multiradical character in second hyperpolarizabilities of rectangular graphene nanoflakes

(2010) Hiroshi Nagai et al.   CHEMICAL PHYSICS LETTERS

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

(2010) Sean Bonness et al.   CHEMICAL PHYSICS LETTERS

Singlet Diradical Character from Experiment

(2010) Kenji Kamada et al.   Journal of Physical Chemistry Letters

Electronic structure of higher acenes and polyacene: The perspective developed by theoretical analyses

(2010) Holger F. Bettinger   PURE AND APPLIED CHEMISTRY

Third-order nonlinear optical properties of trigonal, rhombic and bow-tie graphene nanoflakes with strong structural dependence of diradical character

(2009) Kyohei Yoneda et al.   CHEMICAL PHYSICS LETTERS

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

(2009) Hiroshi Nagai et al.   CHEMICAL PHYSICS LETTERS

Spin Contamination Error in Optimized Geometry of Singlet Carbene (1A1) by Broken-Symmetry Method†

(2009) Yasutaka Kitagawa et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Restricted active space spin-flip configuration interaction approach: theory, implementation and examples

(2009) David Casanova et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The electronic properties of graphene

(2009) A. H. Castro Neto et al.   REVIEWS OF MODERN PHYSICS

Resonance-theoretic calculation of the ground state spin density of the pπ-system of edge atoms on graphene nanodots and nanoribbons

(2008) Jerry Ray Dias   CHEMICAL PHYSICS LETTERS

Intermolecular interaction effects on the second hyperpolarizability of open-shell singlet diphenalenyl radical dimer

(2008) Masayoshi Nakano et al.   CHEMICAL PHYSICS LETTERS

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

(2008) Masayoshi Nakano et al.   CHEMICAL PHYSICS LETTERS

Comment on Graphene Nanoflakes with Large Spin:  Broken-Symmetry States

(2008) Oleg V. Yazyev et al.   NANO LETTERS

Electronic Ground State of Higher Acenes

(2007) De-en Jiang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Graphene NanoFlakes with Large Spin

(2007) Wei L. Wang et al.   NANO LETTERS

Graphene Nanoribbon and Graphene Nanodisk

(2007) Motohiko Ezawa   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES