Role of Kekulé and Non-Kekulé Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT Study

Electronic and Optical Properties of the Narrowest Armchair Graphene Nanoribbons Studied by Density Functional Methods

(2016) Chia-Nan Yeh et al.   AUSTRALIAN JOURNAL OF CHEMISTRY

SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters

(2016) Kerwin Hui et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic Properties of Zigzag Graphene Nanoribbons Studied by TAO-DFT

(2015) Chun-Shian Wu et al.   Journal of Chemical Theory and Computation

Theory and practice of uncommon molecular electronic configurations

(2015) Ganna Gryn'ova et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Kekulé versus Lewis: When Aromaticity Prevents Electron Pairing and Imposes Polyradical Character

(2014) Georges Trinquier et al.   CHEMISTRY-A EUROPEAN JOURNAL

Thermally-assisted-occupation density functional theory with generalized-gradient approximations

(2014) Jeng-Da Chai   JOURNAL OF CHEMICAL PHYSICS

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory

(2014) Shawn Horn et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

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

Entanglement and Polyradical Character of Polycyclic Aromatic Hydrocarbons Predicted by Projected Hartree–Fock Theory

(2013) Pablo Rivero et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional

(2012) Jeng-Da Chai et al.   CHEMICAL PHYSICS LETTERS

Long-range corrected hybrid meta-generalized-gradient approximations with dispersion corrections

(2012) You-Sheng Lin et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional theory with fractional orbital occupations

(2012) Jeng-Da Chai   JOURNAL OF CHEMICAL PHYSICS

Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections

(2012) You-Sheng Lin et al.   Journal of Chemical Theory and Computation

More π Electrons Make a Difference: Emergence of Many Radicals on Graphene Nanoribbons Studied by Ab Initio DMRG Theory

(2012) Wataru Mizukami et al.   Journal of Chemical Theory and Computation

Open-shell polycyclic aromatic hydrocarbons

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

Strong Correlation in Acene Sheets from the Active-Space Variational Two-Electron Reduced Density Matrix Method: Effects of Symmetry and Size

(2011) Kenley Pelzer 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

Singlet Fission

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

Singlet−Triplet Energy Gaps for Diradicals from Fractional-Spin Density-Functional Theory

(2010) Daniel H. Ess et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Long-range corrected double-hybrid density functionals

(2009) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular spintronics and quantum computing

(2009)   JOURNAL OF MATERIALS CHEMISTRY

Clar Theory for Molecular Benzenoids

(2009) Anirban Misra et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Open-Shell Ground State of Polyacenes: A Valence Bond Study

(2009) Zexing Qu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Systematic optimization of long-range corrected hybrid density functionals

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

Active-space two-electron reduced-density-matrix method: Complete active-space calculations without diagonalization of the N-electron Hamiltonian

(2008) Gergely Gidofalvi et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Magnetic Correlations at Graphene Edges: Basis for Novel Spintronics Devices

(2008) Oleg V. Yazyev et al.   PHYSICAL REVIEW LETTERS

Electronic Ground State of Higher Acenes

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