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

Negative Ion Photoelectron Spectroscopy Confirms the Prediction that 1,2,4,5-Tetraoxatetramethylenebenzene Has a Singlet Ground State

(2015) David A. Hrovat et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Perspective on natural orbital functional theory

(2014) Mario Piris et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

Singlet–triplet separations of di-radicals treated by the DEA/DIP-EOM-CCSD methods

(2014) Ajith Perera et al.   THEORETICAL CHEMISTRY ACCOUNTS

Diradicals

(2013) Manabu Abe   CHEMICAL REVIEWS

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

Computational investigation on redox-switchable nonlinear optical properties of a series of polycyclic p-quinodimethane molecules

(2013) Yong-Qing Qiu et al.   JOURNAL OF MOLECULAR MODELING

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 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

Quinoidal oligothiophenes: new properties behind an unconventional electronic structure

(2012) Juan Casado et al.   CHEMICAL SOCIETY REVIEWS

Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient

(2012) Roberto Peverati et al.   Journal of Chemical Theory and Computation

Rational Design of High-Spin Biradicaloids in the Isobenzofulvene and Isobenzoheptafulvene Series

(2012) Gary J. Snyder   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Diradical Character Based Design for Singlet Fission of Condensed-Ring Systems with 4nπ Electrons

(2012) Soichi Ito et al.   Journal of Physical Chemistry C

An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics

(2012) Roberto Peverati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics

(2012) Roberto Peverati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2011) Christoph Lambert   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Multireference coupled cluster study of the oxyallyl diradical

(2011) Daniel Šimsa et al.   CHEMICAL PHYSICS

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

Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry

(2011) Roberto Peverati et al.   JOURNAL OF CHEMICAL PHYSICS

Open-shell polycyclic aromatic hydrocarbons

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

Photoelectron Spectroscopic Study of the Oxyallyl Diradical

(2011) Takatoshi Ichino et al.   JOURNAL OF PHYSICAL CHEMISTRY A

M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

Diradical Character View of Singlet Fission

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

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

Soluble and Stable Heptazethrenebis(dicarboximide) with a Singlet Open-Shell Ground State

(2011) Zhe Sun et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Prediction of electronic structure of organic radicaloid anions using efficient, economical multireference gradient approach

(2011) Sudip Chattopadhyay et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

The synergy between qualitative theory, quantitative calculations, and direct experiments in understanding, calculating, and measuring the energy differences between the lowest singlet and triplet states of organic diradicals

(2011) W. Carl Lineberger 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

Signature of multiradical character in second hyperpolarizabilities of rectangular graphene nanoflakes

(2010) Hiroshi Nagai et al.   CHEMICAL PHYSICS LETTERS

Singlet Fission

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

Theoretical Design of High-Spin Polycyclic Hydrocarbons

(2010) Georges Trinquier et al.   CHEMISTRY-A EUROPEAN JOURNAL

Electronic Structure and Spectroscopy of Oxyallyl: A Theoretical Study

(2010) Vadim Mozhayskiy et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Is There a Lower Limit to the CC Bonding Distances in Neutral Radical π-Dimers? The Case of Phenalenyl Derivatives

(2010) Yong-Hui Tian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Resonance Balance Shift in Stacks of Delocalized Singlet Biradicals

(2009) Akihiro Shimizu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Quinoidal Oligothiophenes: Towards Biradical Ground-State Species

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

MOLCAS 7: The Next Generation

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

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

The o-, m-, and p-benzyne radical cations: a theoretical study

(2008) Hua Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS