Spin-spin and spin-orbit interactions in nanographene fragments: A quantum chemistry approach

Triplet states of zigzag edged hexagonal graphene molecules C6m**2H6m (m = 1, 2, 3, …, 10) and carbon based magnetism

(2011) Michael R. Philpott et al.   JOURNAL OF CHEMICAL PHYSICS

Half-metallicity and spin-contamination of the electronic ground state of graphene nanoribbons and related systems: An impossible compromise?

(2011) M. Huzak et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Effect of Charge Puddles and Ripples on the Chemical Reactivity of Single Layer Graphene Supported by SiO2/Si Substrate

(2011) Xiaoyan Fan et al.   Journal of Physical Chemistry C

Photoassisted Magnetization of Fullerene C60 with Magnetic-Field Trapped Raman Scattering

(2011) Zhixun Luo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthetic organic spin chemistry for structurally well-defined open-shell graphene fragments

(2011) Yasushi Morita et al.   Nature Chemistry

A comparison of density functional theory (DFT) methods for estimating the singlet–triplet (S0–T1) excitation energies of benzene and polyacenes

(2011) Sierra Rayne et al.   Computational and Theoretical Chemistry

Boron Nitride Nanotubes and Nanosheets

(2010) Dmitri Golberg et al.   ACS Nano

Signature of multiradical character in second hyperpolarizabilities of rectangular graphene nanoflakes

(2010) Hiroshi Nagai et al.   CHEMICAL PHYSICS LETTERS

Zero-field splitting of compact trimethylenemethane analogue radicals with density functional theory

(2010) Sathya S.R.R. Perumal   CHEMICAL PHYSICS LETTERS

What is not required to make a single molecule magnet

(2010) Frank Neese et al.   FARADAY DISCUSSIONS

The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters

(2010) Dmitry Ganyushin et al.   JOURNAL OF CHEMICAL PHYSICS

Limits on Intrinsic Magnetism in Graphene

(2010) M. Sepioni et al.   PHYSICAL REVIEW LETTERS

Missing Atom as a Source of Carbon Magnetism

(2010) M. M. Ugeda et al.   PHYSICAL REVIEW LETTERS

Emergence of magnetism in graphene materials and nanostructures

(2010) Oleg V Yazyev   REPORTS ON PROGRESS IN PHYSICS

Spin–spin coupling in 3b2 state of oxyallyl – A comparative study with trimethylenemethane

(2010) Sathya S.R.R. Perumal et al.   Computational and Theoretical Chemistry

From trans-polyacetylene to zigzag-edged graphene nanoribbons

(2009) De-en Jiang 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

A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes

(2009) B. Hajgató et al.   JOURNAL OF CHEMICAL PHYSICS

DFT study of electronic properties, structure and spectra of aryl diazonium cations

(2009) Boris F. Minaev et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Synthesis, Stability, and Photochemistry of Pentacene, Hexacene, and Heptacene: A Matrix Isolation Study

(2009) Rajib Mondal et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Spin-orbit coupling in singly chargedπ-conjugated polymers

(2009) J. Rybicki et al.   PHYSICAL REVIEW B

The edge state of nanographene and the magnetism of the edge-state spins

(2009) Toshiaki Enoki et al.   SOLID STATE COMMUNICATIONS

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

Electronic and magnetic properties of armchair and zigzag graphene nanoribbons

(2008) Frank J. Owens   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

Comparative Study of Carbon and BN Nanographenes: Ground Electronic States and Energy Gap Engineering

(2008) Xingfa Gao et al.   Journal of Physical Chemistry C

Hyperfine Interactions in Graphene and Related Carbon Nanostructures

(2008) Oleg V. Yazyev   NANO LETTERS

Energy Gaps and Stark Effect in Boron Nitride Nanoribbons

(2008) Cheol-Hwan Park et al.   NANO LETTERS

Half-metallic graphene nanodots: A comprehensive first-principles theoretical study

(2008) Oded Hod et al.   PHYSICAL REVIEW B

Vacancy-induced magnetism in graphene and graphene ribbons

(2008) J. J. Palacios et al.   PHYSICAL REVIEW B

Electronic Ground State of Higher Acenes

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