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

Electronic and magnetic properties of nitrogen-doped finite-size and open-ended zigzag carbon nanotubes

(2011) Shaobin Tang et al.   COMPUTATIONAL MATERIALS SCIENCE

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

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

Photogeneration of Octacene and Nonacene

(2010) Christina Tönshoff et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Edge reconstructions induce magnetic and metallic behavior in zigzag graphene nanoribbons

(2010) Sudipta Dutta et al.   CARBON

A diagnostic for determining the quality of single-reference electron correlation methods

(2010) Timothy J. Lee et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Ewald-type formulas for Gaussian-basis Bloch states in one-dimensionally periodic systems

(2010) Joseph G. Fripiat et al.   JOURNAL OF CHEMICAL PHYSICS

Emergence of magnetism in graphene materials and nanostructures

(2010) Oleg V Yazyev   REPORTS ON PROGRESS IN PHYSICS

From trans-polyacetylene to zigzag-edged graphene nanoribbons

(2009) De-en Jiang et al.   CHEMICAL PHYSICS LETTERS

Conduction in graphenes

(2009) P. W. Fowler et al.   JOURNAL OF CHEMICAL PHYSICS

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

(2009) John P. Perdew et al.   Journal of Chemical Theory and Computation

Electronic and Magnetic Properties of Partially Open Carbon Nanotubes

(2009) Bing Huang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Aromaticity of neutral and doubly charged polyacenes

(2009) Toshimasa Ishida et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Band-structure topologies of graphene: Spin-orbit coupling effects from first principles

(2009) M. Gmitra et al.   PHYSICAL REVIEW B

A benchmark theoretical study of the electron affinities of benzene and linear acenes

(2008) B. Hajgató 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

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

(2008) Oded Hod et al.   PHYSICAL REVIEW B