A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes.
about
Synthesis and structural characterization of crystalline nonacenesSpin transport properties of n-polyacene molecules (n = 1-15) connected to Ni surface electrodes: theoretical analysis.Polyradical Character of Triangular Non-Kekulé Structures, Zethrenes, p-Quinodimethane-Linked Bisphenalenyl, and the Clar Goblet in Comparison: An Extended Multireference Study.The multiradical character of one- and two-dimensional graphene nanoribbons.Nature of ground and electronic excited states of higher acenes.Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems.Theory of triplet optical absorption in oligoacenes: from naphthalene to heptacene.Core-valence double photoionization of the CS(2) molecule.Configuration interaction study of the ground and excited states of TiO2 ring structures.Electronic structure of graphene nanoribbons doped with nitrogen atoms: a theoretical insight.An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation.Density functional theory with fractional orbital occupations.Evaluation of the quasi correlated tight-binding (QCTB) model for describing polyradical character in polycyclic hydrocarbons.Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes.Electronic structure and aromaticity of graphene nanoribbons.Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics.Theoretical design of conjugated diradicaloids as singlet fission sensitizers: quinones and methylene derivatives.Singlet-triplet gaps in polyacenes: a delicate balance between dynamic and static correlations investigated by spin-flip methods.Long-range corrected hybrid functionals for π-conjugated systems: dependence of the range-separation parameter on conjugation length.Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy.Tuning the band structure, magnetic and transport properties of the zigzag graphene nanoribbons/hexagonal boron nitride heterostructures by transverse electric field.Measuring multi-configurational character by orbital entanglementA comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theoryDer Multiradikalcharakter ein- und zweidimensionaler Graphen-NanobänderA simple DFT-based diagnostic for nondynamical correlation
P2860
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P2860
A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes.
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年学术文章
@wuu
2009年学术文章
@zh
2009年学术文章
@zh-cn
2009年学术文章
@zh-hans
2009年学术文章
@zh-my
2009年学术文章
@zh-sg
2009年學術文章
@yue
2009年學術文章
@zh-hant
name
A benchmark theoretical study ...... of benzene and linear acenes.
@en
A benchmark theoretical study ...... of benzene and linear acenes.
@nl
type
label
A benchmark theoretical study ...... of benzene and linear acenes.
@en
A benchmark theoretical study ...... of benzene and linear acenes.
@nl
prefLabel
A benchmark theoretical study ...... of benzene and linear acenes.
@en
A benchmark theoretical study ...... of benzene and linear acenes.
@nl
P2093
P2860
P356
P1476
A benchmark theoretical study ...... of benzene and linear acenes.
@en
P2093
D Szieberth
F De Proft
M S Deleuze
P Geerlings
P2860
P304
P356
10.1063/1.3270190
P407
P577
2009-12-01T00:00:00Z