Lista de obras - Masayoshi Nakano - Dominio Público Uruguay

A Biradical Balancing Act: Redox Amphoterism in a Diindenoanthracene Derivative Results from Quinoidal Acceptor and Aromatic Donor Motifs

artículo científico publicado en 2016

A Phosphorus Analogue of p-Quinodimethane with a Planar P4 Ring: A Metal-Free Diphosphorus Source

scientific article published on 04 February 2019

A Puckered Singlet Cyclopentane-1,3-diyl: Detection of the Third Isomer in Homolysis.

artículo científico publicado en 2016

A Tetrasilicon Analogue of Bicyclo[1.1.0]but-1(3)-ene Containing a Si=Si Double Bond with an Inverted Geometry

scientific article published on 21 February 2019

A new type of organic-inorganic hybrid NLO-phore with large off-diagonal first hyperpolarizability tensors: a two-dimensional approach

artículo científico publicado en 2013

A simple zinc(ii) complex that features multi-functional luminochromism induced by reversible ligand dissociation

artículo científico publicado en 2017

Alternating covalent bonding interactions in a one-dimensional chain of a phenalenyl-based singlet biradical molecule having Kekulé structures

artículo científico publicado en 2010

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

scientific article published on 01 March 2005

Benzonorcorrole NiII Complexes: Enhancement of Paratropic Ring Current and Singlet Diradical Character by Benzo-Fusion

artículo científico publicado en 2018

Biphenalenylidene: Isolation and Characterization of the Reactive Intermediate on the Decomposition Pathway of Phenalenyl Radical

artículo científico publicado en 2016

Challenging compounds for calculating hyperpolarizabilities: p-quinodimethane derivatives.

artículo científico publicado en 2013

Challenging compounds for calculating molecular second hyperpolarizabilities: the triplet state of the trimethylenemethane diradical and two derivatives

artículo científico publicado en 2015

Computation of the free energy change associated with one-electron reduction of coenzyme immersed in water: a novel approach within the framework of the quantum mechanical/molecular mechanical method combined with the theory of energy representation

artículo científico publicado en 2008

Computational study on the relative acidity of acetic acid by the QM/MM method combined with the theory of energy representation

artículo científico publicado en 2007

Core molecule dependence of energy migration in phenylacetylene nanostar dendrimers: Ab initio molecular orbital-configuration interaction based quantum master equation study

artículo científico publicado en 2008

Correction to "Design Principles of Electronic Couplings for Intramolecular Singlet Fission in Covalently-Linked Systems".

artículo científico publicado en 2017

Density Analysis of Intra- and Intermolecular Vibronic Couplings toward Bath Engineering for Singlet Fission

artículo científico publicado en 2015

Design Principles of Electronic Couplings for Intramolecular Singlet Fission in Covalently-Linked Systems

artículo científico publicado en 2016

Development of calculation and analysis methods for the dynamic first hyperpolarizability based on the ab initio molecular orbital-quantum master equation method.

artículo científico publicado en 2012

Diindeno-fusion of an anthracene as a design strategy for stable organic biradicals.

artículo científico publicado en 2016

Diradical Character Enhancement by Spacing: N-Heterocyclic Carbene Analogues of Müller's Hydrocarbon

scientific article published on 18 October 2018

Diradical Character Tuning for the Third-Order Nonlinear Optical Properties of Quinoidal Oligothiophenes by Introducing Thiophene-S,S-dioxide Rings.

artículo científico publicado en 2015

Diradical Character-Based Design for Singlet Fission of Bisanthene Derivatives: Aromatic-Ring Attachment and π-Plane Twisting

artículo científico publicado en 2016

Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems.

artículo científico publicado en 2017

Diradical character and nonlinear optical properties of buckyferrocenes: focusing on the use of suitably modified fullerene fragments

artículo científico publicado en 2015

Diradical character dependences of the first and second hyperpolarizabilities of asymmetric open-shell singlet systems

artículo científico publicado en 2013

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

artículo científico publicado en 2017

Energetic Origin of Proton Affinity to the Air/Water Interface

artículo científico publicado en 2011

Enhancement of Antiaromatic Character via Additional Benzoannulation into Dibenzo[ a, f]pentalene: Syntheses and Properties of Benzo[ a]naphtho[2,1- f]pentalene and Dinaphtho[2,1- a, f]pentalene

scientific article published on 21 December 2018

Enhancement of Second Hyperpolarizabilities in Open-Shell Singlet Slipped-Stack Dimers Composed of Square Planar Nickel Complexes Involvingo-Semiquinonato Type Ligands

artículo científico publicado en 2011

Enhancement of the third-order nonlinear optical properties in open-shell singlet transition-metal dinuclear systems: effects of the group, of the period, and of the charge of the metal atom

artículo científico publicado en 2012

Evaluation of Aromaticity for Open-Shell Singlet Dicyclopenta-Fused Acenes and Polyacenes Based on a Magnetically Induced Current

artículo científico publicado en 2018

Exciton recurrence motion in aggregate systems in the presence of quantized optical fields

artículo científico publicado en 2006

Exploring the novel donor-nanotube archetype as an efficient third-order nonlinear optical material: asymmetric open-shell carbon nanotubes

artículo científico publicado en 2018

Finite-Field Spin-Flip Configuration Interaction Calculation of the Second Hyperpolarizabilities of Singlet Diradical Systems.

artículo científico publicado en 2007

Finite-field method with unbiased polarizable continuum model for evaluation of the second hyperpolarizability of an open-shell singlet molecule in solvents.

artículo científico publicado en 2013

Fluoreno[2,3-b]fluorene vs Indeno[2,1-b]fluorene: Unusual Relationship between the Number of π Electrons and Excitation Energy in m-Quinodimethane-Type Singlet Diradicaloids.

artículo científico publicado en 2017

Full configuration interaction calculations of the second hyperpolarizabilities of the H4 model compound: summation-over-states analysis and interplay with diradical characters

artículo científico publicado en 2012

Giant electric field effect on the second hyperpolarizability of symmetric singlet diradical molecules

artículo científico publicado en 2010

Halide ion complexes of decaborane (B10H14) and their derivatives: noncovalent charge transfer effect on second-order nonlinear optical properties

artículo científico publicado en 2012

Impact of diradical character on two-photon absorption: bis(acridine) dimers synthesized from an allenic precursor

artículo científico publicado en 2012

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

artículo científico publicado en 2013

Intermolecular Packing Effects on Singlet Fission in Oligorylene Dimers

artículo científico publicado en 2017

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

artículo científico publicado en 2015

Interplay between the diradical character and third-order nonlinear optical properties in fullerene systems

scientific article published on 18 December 2012

Intramolecular Pancake Bonding in Helical Structures

artículo científico publicado en 2017

Intramolecular charge transfer effects on the diradical character and second hyperpolarizabilities of open-shell singlet X-π-X (X = donor/acceptor) systems.

artículo científico publicado en 2014

Investigation of the dominant hydration structures among the ionic species in aqueous solution: novel quantum mechanics/molecular mechanics simulations combined with the theory of energy representation

artículo científico publicado en 2008

Isolation of Hypervalent Group-16 Radicals and Their Application in Organic-Radical Batteries

artículo científico publicado en 2015

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

artículo científico publicado en 2010

Mechano-, thermo-, solvato-, and vapochromism in bis(acetato-κ1O)[4'-(4-(diphenylamino)phenyl)](2,2':6',2''-terpyridine-κ3N,N',N'')zinc(ii) and its polymer.

artículo científico publicado en 2017

Molecule Isomerism Modulates the Diradical Properties of Stable Singlet Diradicaloids

scientific article published on 09 January 2020

Monoradicals and Diradicals of Dibenzofluoreno[3,2-b]fluorene Isomers: Mechanisms of Electronic Delocalization

artículo científico publicado en 2020

Monte Carlo Wavefunction Approach to Singlet Fission Dynamics of Molecular Aggregates

artículo científico publicado en 2019

Near-infrared absorption by intramolecular charge-transfer transition in 5,10,15,20-tetra(N-carbazolyl)porphyrin through protonation

scientific article published on 01 March 2019

Nonlinear optical properties in open-shell molecular systems.

artículo científico publicado en 2016

Novel quantum mechanical/molecular mechanical method combined with the theory of energy representation: free energy calculation for the Beckmann rearrangement promoted by proton transfers in the supercritical water

artículo científico publicado en 2007

Numerical Liouville approach: A calculation method for nonlinear optical susceptibilities of N-state systems

artículo científico publicado en 1994

On the induced-fit mechanism of substrate-enzyme binding structures of nylon-oligomer hydrolase

artículo científico publicado en 2014

Open-Shell Character Dependences of the Second Hyperpolarizability in Two-Dimensional Tetraradicaloids

scientific article published on 30 March 2018

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

artículo científico publicado en 2011

Open-Shell Singlet Nature and σ-/π-Conjugation Effects on the Third-Order Nonlinear Optical Properties of Si Chains: Polysilane and Poly(disilene-1,2-diyl).

artículo científico publicado en 2016

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

artículo científico publicado en 2016

Open-shell character and second hyperpolarizabilities of one-dimensional chromium(II) chains: size dependence and bond-length alternation effect

artículo científico publicado en 2014

Origin of the Enhancement of the Second Hyperpolarizabilities of Metal-Carbon Bonds

artículo científico publicado en 2016

Origin of the enhancement of the second hyperpolarizability of singlet diradical systems with intermediate diradical character

artículo científico publicado en 2006

Push-Pull Type Oligo(N-annulated perylene)quinodimethanes: Chain Length and Solvent-Dependent Ground States and Physical Properties.

artículo científico publicado en 2015

Quantum Chemical Design Guidelines for Absorption and Emission Color Tuning of fac-Ir(ppy)₃ Complexes.

artículo científico publicado en 2018

Quantum Master Equation Approach to Singlet Fission Dynamics in Pentacene Linear Aggregate Models: Size Dependences of Excitonic Coupling Effects

artículo científico publicado en 2018

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

artículo científico publicado en 2016

Quantum design for singlet-fission-induced nonlinear optical systems: Effects of π-conjugation length and molecular packing of butterfly-shaped acenes

artículo científico publicado en 2020

Quantum master equation approach to singlet fission dynamics in pentacene ring-shaped aggregate models

artículo científico publicado en 2019

Quantum master equation approach to the second hyperpolarizability of nanostar dendritic systems

artículo científico publicado en 2005

Quantum master equation method based on the broken-symmetry time-dependent density functional theory: application to dynamic polarizability of open-shell molecular systems.

artículo científico publicado en 2011

Relationship between third-order nonlinear optical properties and magnetic interactions in open-shell systems: a new paradigm for nonlinear optics.

artículo científico publicado en 2007

Remarkable two-photon absorption in open-shell singlet systems

artículo científico publicado en 2009

Resonance Balance Shift in Stacks of Delocalized Singlet Biradicals

artículo científico publicado en 2009

Role of a singlet diradical character in carbon nanomaterials: a novel hot spot for efficient nonlinear optical materials.

artículo científico publicado en 2016

Second hyperpolarizabilities (gamma) of bisimidazole and bistriazole benzenes: diradical character, charged state, and spin state dependences

artículo científico publicado en 2006

Second hyperpolarizabilities of singlet polycyclic diphenalenyl radicals: effects of the nature of the central heterocyclic ring and substitution to diphenalenyl rings.

artículo científico publicado en 2007

Second hyperpolarizability (gamma) of singlet diradical system: dependence of gamma on the diradical character.

artículo científico publicado en 2005

Signature of singlet open-shell character on the optically allowed singlet excitation energy and singlet-triplet energy gap.

artículo científico publicado en 2013

Singlet biradical character of phenalenyl-based Kekulé hydrocarbon with naphthoquinoid structure.

artículo científico publicado en 2007

Singlet fission in pancake-bonded systems

artículo científico publicado en 2017

Singlet-Fission-Induced Enhancement of Third-Order Nonlinear Optical Properties of Pentacene Dimers

artículo científico publicado en 2019

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

artículo científico publicado en 2011

Strong Two-Photon Absorption of Singlet Diradical Hydrocarbons

artículo científico publicado en 2007

Substitution effects on optical properties of iminonitroxide- substituted iminonitroxide diradical

Synthesis and Characterization of Acetylene-Linked Bisphenalenyl and Metallic-Like Behavior in Its Charge-Transfer Complex

article

Synthesis and Characterization of Teranthene: A Singlet Biradical Polycyclic Aromatic Hydrocarbon Having Kekulé Structures

scientific article published in 2010

Synthesis and characterization of quarteranthene: elucidating the characteristics of the edge state of graphene nanoribbons at the molecular level

artículo científico publicado en 2013

Synthesis of the Unknown Indeno[1,2-a]fluorene Regioisomer: Crystallographic Characterization of Its Dianion

artículo científico publicado en 2017

Synthesis, Intermolecular Interaction, and Semiconductive Behavior of a Delocalized Singlet Biradical Hydrocarbon

scholarly article by Takashi Kubo et al published 14 October 2005 in Angewandte Chemie International Edition

Tetracyclopenta[def,jkl,pqr,vwx]tetraphenylene: a potential tetraradicaloid hydrocarbon

artículo científico publicado en 2015

The Exchange-Energy Density Functional Based on the Modified Becke-Roussel Model

artículo científico publicado en 2010

Theoretical Study of Singlet Fission in Oligorylenes

artículo científico publicado en 2012

Theoretical Study on Open-Shell Singlet Character and Second Hyperpolarizabilities in Cofacial π-Stacked Dimers Composed of Weak Open-Shell Antiaromatic Porphyrins

artículo científico publicado en 2018

Theoretical Study on the Difference in Electron Conductivity of a One-Dimensional Penta-Nickel(II) Complex between Anti-Ferromagnetic and Ferromagnetic States-Possibility of Molecular Switch with Open-Shell Molecules

scientific article published on 21 May 2019

Theoretical Study on the Open-Shell Singlet Nature and the Second Hyperpolarizabilities of Corannulene Derivatives with Two Phenoxyl Radicals.

artículo científico publicado en 2017

Theoretical Study on the Second Hyperpolarizailities of Oligomeric Systems Composed of Carbon and Silicon π-Structures.

artículo científico publicado en 2016

Theoretical consideration of singlet open-shell character of polyperiacenes using Clar's aromatic sextet valence bond model and quantum chemical calculations

artículo científico publicado en 2012

Theoretical design of solvatochromism switching by photochromic reactions using donor-acceptor disubstituted diarylethene derivatives with oxidized thiophene rings.

artículo científico publicado en 2015

Theoretical study on diradical characters and nonlinear optical properties of 1,3-diradical compounds.

artículo científico publicado en 2014

Theoretical study on exciton recurrence motion in anthracene dimer using the Ab initio MO-CI based quantum master equation approach

artículo científico publicado en 2009

Theoretical study on second hyperpolarizabilities of phenylacetylene dendrimer: toward an understanding of structure-property relation in NLO responses of fractal antenna dendrimers

artículo científico publicado en 2002

Theoretical study on second hyperpolarizabilities of singlet diradical square planar nickel complexes involving o-semiquinonato type ligands

artículo científico publicado en 2008

Theoretical study on the relationship between diradical character and second hyperpolarizabilities of four-membered-ring diradicals involving heavy main-group elements.

artículo científico publicado en 2014

Theoretical study on the second hyperpolarizabilities of phenalenyl radical systems involving acetylene and vinylene linkers: diradical character and spin multiplicity dependences

artículo científico publicado en 2007

Thiophene and its sulfur inhibit indenoindenodibenzothiophene diradicals from low-energy lying thermal triplets

artículo científico publicado en 2018

Third-Order Nonlinear Optical Properties of One-Dimensional Open-Shell Molecular Aggregates Composed of Phenalenyl Radicals

artículo científico publicado en 2014

Third-Order Nonlinear Optical Properties of One-Dimensional Quinoidal Oligothiophene Derivatives Involving Phenoxyl Groups.

artículo científico publicado en 2017

Third-Order Nonlinear Optical Properties of Open-Shell Supermolecular Systems Composed of Acetylene Linked Phenalenyl Radicals

artículo científico publicado en 2011

Triaminotriborane(3): A Homocatenated Boron Chain Connected by B-B Multiple Bonds

artículo científico publicado en 2017

Tunability of Open-Shell Character, Charge Asymmetricity and Third-Order Nonlinear Optical Properties of Covalently-Linked (Hetero)Phenalenyl Dimers

artículo científico publicado en 2017

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

artículo científico publicado en 2016

Unraveling the degradation of artificial amide bonds in nylon oligomer hydrolase: from induced-fit to acylation processes

scientific article published on 01 February 2015

Vibronic coupling density analysis and quantum dynamics simulation for singlet fission in pentacene and its halogenated derivatives

artículo científico publicado en 2020

Lista de obras de Masayoshi Nakano

A Biradical Balancing Act: Redox Amphoterism in a Diindenoanthracene Derivative Results from Quinoidal Acceptor and Aromatic Donor Motifs

A Phosphorus Analogue of p-Quinodimethane with a Planar P4 Ring: A Metal-Free Diphosphorus Source

A Puckered Singlet Cyclopentane-1,3-diyl: Detection of the Third Isomer in Homolysis.

A Tetrasilicon Analogue of Bicyclo[1.1.0]but-1(3)-ene Containing a Si=Si Double Bond with an Inverted Geometry

A new type of organic-inorganic hybrid NLO-phore with large off-diagonal first hyperpolarizability tensors: a two-dimensional approach

A simple zinc(ii) complex that features multi-functional luminochromism induced by reversible ligand dissociation

Alternating covalent bonding interactions in a one-dimensional chain of a phenalenyl-based singlet biradical molecule having Kekulé structures

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

Benzonorcorrole NiII Complexes: Enhancement of Paratropic Ring Current and Singlet Diradical Character by Benzo-Fusion

Biphenalenylidene: Isolation and Characterization of the Reactive Intermediate on the Decomposition Pathway of Phenalenyl Radical

Challenging compounds for calculating hyperpolarizabilities: p-quinodimethane derivatives.

Challenging compounds for calculating molecular second hyperpolarizabilities: the triplet state of the trimethylenemethane diradical and two derivatives

Computation of the free energy change associated with one-electron reduction of coenzyme immersed in water: a novel approach within the framework of the quantum mechanical/molecular mechanical method combined with the theory of energy representation

Computational study on the relative acidity of acetic acid by the QM/MM method combined with the theory of energy representation

Core molecule dependence of energy migration in phenylacetylene nanostar dendrimers: Ab initio molecular orbital-configuration interaction based quantum master equation study

Correction to "Design Principles of Electronic Couplings for Intramolecular Singlet Fission in Covalently-Linked Systems".

Density Analysis of Intra- and Intermolecular Vibronic Couplings toward Bath Engineering for Singlet Fission

Design Principles of Electronic Couplings for Intramolecular Singlet Fission in Covalently-Linked Systems

Development of calculation and analysis methods for the dynamic first hyperpolarizability based on the ab initio molecular orbital-quantum master equation method.

Diindeno-fusion of an anthracene as a design strategy for stable organic biradicals.

Diradical Character Enhancement by Spacing: N-Heterocyclic Carbene Analogues of Müller's Hydrocarbon

Diradical Character Tuning for the Third-Order Nonlinear Optical Properties of Quinoidal Oligothiophenes by Introducing Thiophene-S,S-dioxide Rings.

Diradical Character-Based Design for Singlet Fission of Bisanthene Derivatives: Aromatic-Ring Attachment and π-Plane Twisting

Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems.

Diradical character and nonlinear optical properties of buckyferrocenes: focusing on the use of suitably modified fullerene fragments

Diradical character dependences of the first and second hyperpolarizabilities of asymmetric open-shell singlet systems

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

Energetic Origin of Proton Affinity to the Air/Water Interface

Enhancement of Antiaromatic Character via Additional Benzoannulation into Dibenzo[ a, f]pentalene: Syntheses and Properties of Benzo[ a]naphtho[2,1- f]pentalene and Dinaphtho[2,1- a, f]pentalene

Enhancement of Second Hyperpolarizabilities in Open-Shell Singlet Slipped-Stack Dimers Composed of Square Planar Nickel Complexes Involvingo-Semiquinonato Type Ligands

Enhancement of the third-order nonlinear optical properties in open-shell singlet transition-metal dinuclear systems: effects of the group, of the period, and of the charge of the metal atom

Evaluation of Aromaticity for Open-Shell Singlet Dicyclopenta-Fused Acenes and Polyacenes Based on a Magnetically Induced Current

Exciton recurrence motion in aggregate systems in the presence of quantized optical fields

Exploring the novel donor-nanotube archetype as an efficient third-order nonlinear optical material: asymmetric open-shell carbon nanotubes

Finite-Field Spin-Flip Configuration Interaction Calculation of the Second Hyperpolarizabilities of Singlet Diradical Systems.

Finite-field method with unbiased polarizable continuum model for evaluation of the second hyperpolarizability of an open-shell singlet molecule in solvents.

Fluoreno[2,3-b]fluorene vs Indeno[2,1-b]fluorene: Unusual Relationship between the Number of π Electrons and Excitation Energy in m-Quinodimethane-Type Singlet Diradicaloids.

Full configuration interaction calculations of the second hyperpolarizabilities of the H4 model compound: summation-over-states analysis and interplay with diradical characters

Giant electric field effect on the second hyperpolarizability of symmetric singlet diradical molecules

Halide ion complexes of decaborane (B10H14) and their derivatives: noncovalent charge transfer effect on second-order nonlinear optical properties

Impact of diradical character on two-photon absorption: bis(acridine) dimers synthesized from an allenic precursor

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

Intermolecular Packing Effects on Singlet Fission in Oligorylene Dimers

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

Interplay between the diradical character and third-order nonlinear optical properties in fullerene systems

Intramolecular Pancake Bonding in Helical Structures

Intramolecular charge transfer effects on the diradical character and second hyperpolarizabilities of open-shell singlet X-π-X (X = donor/acceptor) systems.

Investigation of the dominant hydration structures among the ionic species in aqueous solution: novel quantum mechanics/molecular mechanics simulations combined with the theory of energy representation

Isolation of Hypervalent Group-16 Radicals and Their Application in Organic-Radical Batteries

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

Mechano-, thermo-, solvato-, and vapochromism in bis(acetato-κ1O)[4'-(4-(diphenylamino)phenyl)](2,2':6',2''-terpyridine-κ3N,N',N'')zinc(ii) and its polymer.

Molecule Isomerism Modulates the Diradical Properties of Stable Singlet Diradicaloids

Monoradicals and Diradicals of Dibenzofluoreno[3,2-b]fluorene Isomers: Mechanisms of Electronic Delocalization

Monte Carlo Wavefunction Approach to Singlet Fission Dynamics of Molecular Aggregates

Near-infrared absorption by intramolecular charge-transfer transition in 5,10,15,20-tetra(N-carbazolyl)porphyrin through protonation

Nonlinear optical properties in open-shell molecular systems.

Novel quantum mechanical/molecular mechanical method combined with the theory of energy representation: free energy calculation for the Beckmann rearrangement promoted by proton transfers in the supercritical water

Numerical Liouville approach: A calculation method for nonlinear optical susceptibilities of N-state systems

On the induced-fit mechanism of substrate-enzyme binding structures of nylon-oligomer hydrolase

Open-Shell Character Dependences of the Second Hyperpolarizability in Two-Dimensional Tetraradicaloids

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

Open-Shell Singlet Nature and σ-/π-Conjugation Effects on the Third-Order Nonlinear Optical Properties of Si Chains: Polysilane and Poly(disilene-1,2-diyl).

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

Open-shell character and second hyperpolarizabilities of one-dimensional chromium(II) chains: size dependence and bond-length alternation effect

Origin of the Enhancement of the Second Hyperpolarizabilities of Metal-Carbon Bonds

Origin of the enhancement of the second hyperpolarizability of singlet diradical systems with intermediate diradical character

Push-Pull Type Oligo(N-annulated perylene)quinodimethanes: Chain Length and Solvent-Dependent Ground States and Physical Properties.

Quantum Chemical Design Guidelines for Absorption and Emission Color Tuning of fac-Ir(ppy)₃ Complexes.

Quantum Master Equation Approach to Singlet Fission Dynamics in Pentacene Linear Aggregate Models: Size Dependences of Excitonic Coupling Effects

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

Quantum design for singlet-fission-induced nonlinear optical systems: Effects of π-conjugation length and molecular packing of butterfly-shaped acenes

Quantum master equation approach to singlet fission dynamics in pentacene ring-shaped aggregate models

Quantum master equation approach to the second hyperpolarizability of nanostar dendritic systems

Quantum master equation method based on the broken-symmetry time-dependent density functional theory: application to dynamic polarizability of open-shell molecular systems.

Relationship between third-order nonlinear optical properties and magnetic interactions in open-shell systems: a new paradigm for nonlinear optics.

Remarkable two-photon absorption in open-shell singlet systems

Resonance Balance Shift in Stacks of Delocalized Singlet Biradicals

Role of a singlet diradical character in carbon nanomaterials: a novel hot spot for efficient nonlinear optical materials.

Second hyperpolarizabilities (gamma) of bisimidazole and bistriazole benzenes: diradical character, charged state, and spin state dependences