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Diels-Alder reactivity of polycyclic aromatic hydrocarbons. 1. Acenes and benzologs
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B 2 ,N 4 -Doped Heptacenes: Ambipolar Charge-Transfer Compounds with Deep LUMO Levels
inferred← citeshttps://doi.org/10.1021/jo0480388openalex-snapshot
Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n= 1−9)
inferred← citeshttps://doi.org/10.1021/jo061552oopenalex-snapshot
Kinetic and Thermodynamic Stability of Acenes: Theoretical Study of Nucleophilic and Electrophilic Addition
inferred← citeshttps://doi.org/10.1021/jo061637popenalex-snapshot
Polycyclic Benzenoids: Why Kinked is More Stable than Straight
inferred← citeshttps://doi.org/10.1021/jo101774dopenalex-snapshot
Preparation of 6,13-Bis(trimethylsilyl)pentacene and Formation of Second-Ring Diels−Alder Adduct of Pentacene
inferred← citeshttps://doi.org/10.1021/jo9906429openalex-snapshot
Further Studies of the Thermal and Photochemical Diels−Alder Reactions of N-Methyl-1,2,4-triazoline-3,5-dione (MeTAD) with Naphthalene and Some Substituted Naphthalenes
inferred← citeshttps://doi.org/10.1021/jp0503009openalex-snapshot
Theoretical Study of the Diels−Alder Reactions between Singlet (1Δg) Oxygen and Acenes
inferred← citeshttps://doi.org/10.1021/jp066479kopenalex-snapshot
Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States
inferred← citeshttps://doi.org/10.1021/jp074627gopenalex-snapshot
Studies of Chemisorbed Tetracene on Si(111)-7×7
inferred← citeshttps://doi.org/10.1021/jp2043043openalex-snapshot
Focal Point Analysis of the Singlet–Triplet Energy Gap of Octacene and Larger Acenes
inferred← citeshttps://doi.org/10.1021/jp204939xopenalex-snapshot
Semiempirical UNO–CAS and UNO–CI: Method and Applications in Nanoelectronics
inferred← citeshttps://doi.org/10.1021/jp211105topenalex-snapshot
Resonance and Aromaticity: An Ab Initio Valence Bond Approach
inferred← citeshttps://doi.org/10.1021/jp4059033openalex-snapshot
Origin and TDDFT Benchmarking of the Plasmon Resonance in Acenes
inferred← citeshttps://doi.org/10.1021/jp408535uopenalex-snapshot
Pariser–Parr–Pople Model Based Investigation of Ground and Low-Lying Excited States of Long Acenes
inferred← citeshttps://doi.org/10.1021/jp4092514openalex-snapshot
Description of Aromaticity with the Help of Vibrational Spectroscopy: Anthracene and Phenanthrene
inferred← citeshttps://doi.org/10.1021/jp502235popenalex-snapshot
Clar Theory Extended for Polyacenes and Beyond
inferred← citeshttps://doi.org/10.1021/jp502813wopenalex-snapshot
Exact Solution of the PPP Model for Correlated Electronic States of Tetracene and Substituted Tetracene
inferred← citeshttps://doi.org/10.1021/jp5064462openalex-snapshot
High-Throughput Investigation of the Geometry and Electronic Structures of Gas-Phase and Crystalline Polycyclic Aromatic Hydrocarbons
inferred← citeshttps://doi.org/10.1021/jp9015728openalex-snapshot
Open-Shell Ground State of Polyacenes: A Valence Bond Study
inferred← citeshttps://doi.org/10.1021/jp9101459openalex-snapshot
Comparative Survey of Conducting Polymers Containing Benzene, Naphthalene, and Anthracene Cores: Interplay of Localized Aromaticity and Polymer Electronic Structures
inferred← citeshttps://doi.org/10.1021/jz201170dopenalex-snapshot
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
inferred← citeshttps://doi.org/10.1021/ol035751vopenalex-snapshot
Efficient Synthesis of a Novel, Twisted and Stable, Electroluminescent “Twistacene”
inferred← citeshttps://doi.org/10.1021/ol401438aopenalex-snapshot
An Efficient Approach to the Synthesis of Novel Pyrene-Fused Azaacenes
inferred← citeshttps://doi.org/10.1021/om301238qopenalex-snapshot
Exploiting the o-Quinodimethane Nature of Naphthalene: Cycloaddition Reactions with η2-Coordinated Tungsten–Naphthalene Complexes
inferred← citeshttps://doi.org/10.1038/s41467-019-08650-yopenalex-snapshot
On-surface light-induced generation of higher acenes and elucidation of their open-shell character
inferred← citeshttps://doi.org/10.1038/s41467-022-27961-1openalex-snapshot
On-surface synthesis and characterization of nitrogen-substituted undecacenes
inferred← citeshttps://doi.org/10.1038/s41524-021-00624-3openalex-snapshot
Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states
inferred← citeshttps://doi.org/10.1038/s41598-022-24081-0openalex-snapshot
The dominant nature of Herzberg–Teller terms in the photophysical description of naphthalene compared to anthracene and tetracene
inferred← citeshttps://doi.org/10.1039/b009661jopenalex-snapshot
Precise PPP molecular orbital calculations of excitation energies of polycyclic aromatic hydrocarbons. Part 6. Spectrochemical atomic softness parameter†
inferred← citeshttps://doi.org/10.1039/b513597dopenalex-snapshot
Diels–Alder reaction of acenes with singlet and triplet oxygen – theoretical study of two-state reactivity
inferred← citeshttps://doi.org/10.1039/b713059gopenalex-snapshot
Stable photoinduced charge separation in heptacene
inferred← citeshttps://doi.org/10.1039/b804076aopenalex-snapshot
The Shapiro reaction of barrelene derivatives: the influence of annelation on acene formation
inferred← citeshttps://doi.org/10.1039/c0dt00967aopenalex-snapshot
A prototype hybrid 7π quinone-fused 1,3,2-dithiazolyl radical
inferred← citeshttps://doi.org/10.1039/c2cp43491aopenalex-snapshot
Donor and acceptor levels of organic photovoltaic compounds from first principles
inferred← citeshttps://doi.org/10.1039/c3cc40866copenalex-snapshot
Functionalization of organic semiconductor crystals via the Diels–Alder reaction
inferred← citeshttps://doi.org/10.1039/c3ra42042fopenalex-snapshot
Experimental and theoretical studies on polar Diels–Alder reactions of 1-nitronaphathalene developed in ionic liquids
inferred← citeshttps://doi.org/10.1039/c5cp00544bopenalex-snapshot
Spin transport properties in lower n-acene–graphene nanojunctions
inferred← citeshttps://doi.org/10.1039/c5cs00181aopenalex-snapshot
Hexaazatriphenylene (HAT) derivatives: from synthesis to molecular design, self-organization and device applications
inferred← citeshttps://doi.org/10.1039/c5ra01894copenalex-snapshot
Ground and excited states of naphthalene–water (naphtha–W 6 ) clusters: a computational study
inferred← citeshttps://doi.org/10.1039/c6ce00728gopenalex-snapshot
Tunable interfaces on tetracene and pentacene thin-films via monolayers
inferred← citeshttps://doi.org/10.1039/c6cp03723bopenalex-snapshot
A DFT study on dihydropyrazine annulated linear polyacenes: aromaticity, stability and HOMO–LUMO energy modulation
inferred← citeshttps://doi.org/10.1039/c6cp05902copenalex-snapshot
Optical properties of acene molecules and pentacene crystal from the many-body Green's function method
inferred← citeshttps://doi.org/10.1039/c6cp07403kopenalex-snapshot
Unlocking the electronic genome of halogenobenzenes
inferred← citeshttps://doi.org/10.1039/c7dt03745gopenalex-snapshot
Carrier-doped aromatic hydrocarbons: a new platform in condensed matter chemistry and physics
inferred← citeshttps://doi.org/10.1039/c7qm00030hopenalex-snapshot
Dithieno[3,2-a:3′,2′-j][5,6,11,12]chrysene diimides and their molecular energy level regulation
inferred← citeshttps://doi.org/10.1039/c9tc06581dopenalex-snapshot
A systematic analysis of excitonic properties to seek optimal singlet fission: the BN-substitution patterns in tetracene
inferred← citeshttps://doi.org/10.1039/d1nh00184aopenalex-snapshot
Efficient photogeneration of nonacene on nanostructured graphene
inferred← citeshttps://doi.org/10.1039/p29950001443openalex-snapshot
Precise PPP molecular orbital calculations of excitation energies of polycyclic aromatic hydrocarbons. Part 1. On the correlation between the chemical softness and the absolute hardness
inferred← citeshttps://doi.org/10.1051/0004-6361/202244310openalex-snapshot
Electronic spectroscopy of heptacene ions in the search for carriers of diffuse interstellar bands
inferred← citeshttps://doi.org/10.1055/s-0037-1610301openalex-snapshot
Multiple Diels–Alder Transformations in Linear π-Conjugated Systems
inferred← citeshttps://doi.org/10.1063/1.2186999openalex-snapshot
Electronic structure and excitations in oligoacenes from ab initio calculations
inferred← citeshttps://doi.org/10.1063/1.2434782openalex-snapshot
Molecular vibrations of [n]oligoacenes (n=2−5 and 10) and phonon dispersion relations of polyacene
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