Singlet open-shell diradical nature and redox properties of conjugated carbonyls: a quantum chemical study

Evaluation of modern DFT functionals and G3n-RAD composite methods in the modelization of organic singlet diradicals

(2016) Diego López-Carballeira et al.   JOURNAL OF MOLECULAR MODELING

First-Principles Density Functional Theory Modeling of Li Binding: Thermodynamics and Redox Properties of Quinone Derivatives for Lithium-Ion Batteries

(2016) Ki Chul Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Playing with isomerism and N substitution in pentalenedione derivatives for organic electrode batteries: how high are the stakes?

(2016) Daniele Tomerini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Why 1,2-quinone derivatives are more stable than their 2,3-analogues?

(2015) Halina Szatylowicz et al.   THEORETICAL CHEMISTRY ACCOUNTS

Computational design of molecules for an all-quinone redox flow battery

(2015) Süleyman Er et al.   Chemical Science

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

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

Investigation of the Redox Chemistry of Anthraquinone Derivatives Using Density Functional Theory

(2014) Jonathan E. Bachman et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Studies of Carbonyl-Based Organic Molecules for Energy Storage Applications: The Heteroatom and Substituent Effect

(2014) Kenneth Hernández-Burgos et al.   Journal of Physical Chemistry C

Resonant Raman spectra of molecules with diradical character: multiconfigurational wavefunction investigation of neutral viologens

(2014) Julia Romanova et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Reduction potential predictions of some aromatic nitrogen-containing molecules

(2014) Rajeev S. Assary et al.   RSC Advances

Diradicals

(2013) Manabu Abe   CHEMICAL REVIEWS

Towards sustainable and versatile energy storage devices: an overview of organic electrode materials

(2013) Zhiping Song et al.   Energy & Environmental Science

The Triplet–Singlet Gap in the m-Xylylene Radical: A Not So Simple One

(2013) Daniel Reta Mañeru et al.   Journal of Chemical Theory and Computation

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

Synthesis and Electrochemical and Computational Analysis of Two New Families of Thiophene-Carbonyl Molecules

(2013) Weidong Zhou et al.   Journal of Physical Chemistry C

Small Molecule Organic Semiconductors on the Move: Promises for Future Solar Energy Technology

(2012) Amaresh Mishra et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Quinoidal oligothiophenes: new properties behind an unconventional electronic structure

(2012) Juan Casado et al.   CHEMICAL SOCIETY REVIEWS

Multi-Zinc-Expanded Oligoacenes: An Intriguing Class of Well-Defined Open-Shell Singlet Diradicals

(2012) Hongfang Yang et al.   Journal of Physical Chemistry C

Polymer-Bound Pyrene-4,5,9,10-tetraone for Fast-Charge and -Discharge Lithium-Ion Batteries with High Capacity

(2012) Toshiki Nokami et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Fluoreno[4,3-c]fluorene: A Closed-Shell, Fully Conjugated Hydrocarbon

(2012) Bradley D. Rose et al.   ORGANIC LETTERS

Organic Electrode Materials for Rechargeable Lithium Batteries

(2012) Yanliang Liang et al.   Advanced Energy Materials

Electron-Accepting 6,12-Diethynylindeno[1,2-b]fluorenes: Synthesis, Crystal Structures, and Photophysical Properties

(2011) Daniel T. Chase et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

Diradicals and Diradicaloids in Natural Orbital Functional Theory

(2011) Xabier Lopez et al.   CHEMPHYSCHEM

Natural Orbital Functional Theory and Reactivity Studies of Diradical Rearrangements: Ethylene Torsion as a Case Study

(2011) Xabier Lopez et al.   CHEMPHYSCHEM

On the Electronic Structures and Electron Affinities of them-Benzoquinone (BQ) Diradical and theo-,p-BQ Molecules: A Synergetic Photoelectron Spectroscopic and Theoretical Study

(2011) Qiang Fu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Diradical Character View of Singlet Fission

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

Aqueous Electrochemistry of Poly(vinylanthraquinone) for Anode-Active Materials in High-Density and Rechargeable Polymer/Air Batteries

(2011) Wonsung Choi 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

Singlet–triplet energy gap for trimethylenemethane, oxyallyl diradical, and related species: single- and multireference computational results

(2011) Toru Saito et al.   THEORETICAL CHEMISTRY ACCOUNTS

Isolation of the Triplet Ground State Aminyl Diradical

(2010) Przemysław J. Boratyński et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Electroactive Organic Molecules Immobilized onto Solid Nanoparticles as a Cathode Material for Lithium-Ion Batteries

(2010) Bostjan Genorio et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

Singlet Fission

(2010) Millicent B. Smith et al.   CHEMICAL REVIEWS

Accurate Estimation of the One-Electron Reduction Potentials of Various Substituted Quinones in DMSO and CH3CN

(2010) Xiao-Qing Zhu et al.   JOURNAL OF ORGANIC CHEMISTRY

Absolute Potential of the Standard Hydrogen Electrode and the Problem of Interconversion of Potentials in Different Solvents

(2010) Abdirisak A. Isse et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Biradicaloid and Polyenic Character of Quinoidal Oligothiophenes Revealed by the Presence of a Low-Lying Double-Exciton State

(2010) Simone Di Motta et al.   Journal of Physical Chemistry Letters

Quinoidal Oligothiophenes: Towards Biradical Ground-State Species

(2009) Rocío Ponce Ortiz et al.   CHEMISTRY-A EUROPEAN JOURNAL

Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics

(2009) Jun Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

MOLCAS 7: The Next Generation

(2009) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The Quinones of Benzocyclobutadiene: A Computational Study

(2009) Ewa Golas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Lithium Salt of Tetrahydroxybenzoquinone: Toward the Development of a Sustainable Li-Ion Battery

(2009) Haiyan Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Soluble and Stable Quinoidal Bisanthene with NIR Absorption and Amphoteric Redox Behavior

(2009) Kai Zhang et al.   ORGANIC LETTERS

Anthraquinone based polymer as high performance cathode material for rechargeable lithium batteries

(2008) Zhiping Song et al.   CHEMICAL COMMUNICATIONS

Application of Density Functional Theory for evaluation of standard two-electron reduction potentials in some quinone derivatives

(2008) A.H. Pakiari et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

REDUCED MULTIREFERENCE COUPLED-CLUSTER METHOD AND ITS APPLICATION TO THE PYRIDYNE DIRADICALS

(2008) XIANGZHU LI et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

The Larger Acenes: Versatile Organic Semiconductors

(2007) John E. Anthony   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION