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Hydrogen Migration in the Phenylethen-2-yl Radical
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Optimization of parameters for semiempirical methods I. Method
inferredcites →https://doi.org/10.1002/jcc.540100209openalex-snapshot
Optimization of parameters for semiempirical methods II. Applications
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Soot formation in combustion : mechanisms and models
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Successes and Uncertainties in Modeling Soot Formation in Laminar, Premixed Flames
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Direct minimization in mc scf theory. the quasi-newton method
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A simple MC SCF perturbation theory: Orthogonal valence bond Møller-Plesset 2 (OVB MP2)
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The Cr2 potential energy curve studied with multiconfigurational second-order perturbation theory
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Transport properties of polycyclic aromatic hydrocarbons for flame modeling☆
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A detailed kinetic modeling study of aromatics formation in laminar premixed acetylene and ethylene flames
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Aromatic and Polycyclic Aromatic Hydrocarbon Formation in a Laminar Premixed n-Butane Flame
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On the driving force of PAH production
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Parametrization of Chemically Activated Reactions Involving Isomerization
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Internal rotation in conjugated molecules: substituted ethylenes and benzenes
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Ab initio molecular orbital calculations of the internal rotation of styrene with electron correlation using the polarized 6-31G* basis set
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Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
inferredcites →https://doi.org/10.1021/jp960976ropenalex-snapshot
Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors
inferredcites →https://doi.org/10.1021/jp973427+openalex-snapshot
Radical Addition to Alkenes: Further Assessment of Theoretical Procedures
inferredcites →https://doi.org/10.1063/1.1740120openalex-snapshot
Self-Consistent Orbitals for Radicals
inferredcites →https://doi.org/10.1063/1.453520openalex-snapshot
Quadratic configuration interaction. A general technique for determining electron correlation energies
inferredcites →https://doi.org/10.1063/1.460205openalex-snapshot
Gaussian-2 theory for molecular energies of first- and second-row compounds
inferredcites →https://doi.org/10.1063/1.464297openalex-snapshot
Gaussian-2 theory using reduced Mo/ller–Plesset orders
inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot
Density-functional thermochemistry. III. The role of exact exchange
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Ab initio study of styrene and β-methyl styrene in the ground and in the two lowest excited singlet states
inferredcites →https://doi.org/10.1063/1.470313openalex-snapshot
Modification of the g a u s s i a n − 2 theoretical model: The use of coupled-cluster energies, density-functional geometries, and frequencies
inferredcites →https://doi.org/10.1063/1.470985openalex-snapshot
A complete basis set model chemistry. V. Extensions to six or more heavy atoms
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An assessment of theoretical procedures for the calculation of reliable free radical thermochemistry: A recommended new procedure
inferredcites →https://doi.org/10.1103/physrev.46.618openalex-snapshot
Note on an Approximation Treatment for Many-Electron Systems
inferredcites →https://doi.org/10.1103/physrevb.37.785openalex-snapshot
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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High-Efficiency Graphene-Coated Macroscopic Composite for Catalytic Methane Decomposition Operated with Induction Heating
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Hydrogen Abstraction/Acetylene Addition Revealed
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Products of the Phenyl Radical (C6H5, X2A1) – Acetylene (C2H2, X1Σg+) Reaction in the 800‐1,200 K Temperature Range
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Theoretical study on the HACA chemistry of naphthalenyl radicals and acetylene: The formation of C12H8, C14H8, and C14H10 species
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Temperature Effect on Formation of Polycyclic Aromatic Hydrocarbons in Acetylene Pyrolysis
inferred← citeshttps://doi.org/10.1007/s00894-008-0376-yopenalex-snapshot
A density functional theory study of phenyl formation initiated by ethynyl radical (C2H•) and ethyne (C2H2)
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On the role of surface migration in the growth and structure of graphene layers
inferred← citeshttps://doi.org/10.1016/j.carbon.2007.11.049openalex-snapshot
Characterization of active sites for methane decomposition on carbon black through acetylene chemisorption
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High-efficiency graphene-coated macroscopic composite for catalytic methane decomposition operated with induction heating
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Experimental and modeling study of styrene oxidation in spherical reactor and shock tube
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Effect of benzene doping on soot precursors formation in non-premixed flames of producer gas (PG)
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A detailed kinetic model for aromatics formation from small hydrocarbon and gasoline surrogate fuel combustion
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Ozone-assisted oxidation of indene: Mechanistic insights into the oxidative growth of polycyclic aromatic hydrocarbons
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The role of polyyne chemistry in soot formation: the case study of acetylene pyrolysis
inferred← citeshttps://doi.org/10.1016/j.fuel.2020.119931openalex-snapshot
Experimental and numerical study of polycyclic aromatic hydrocarbon formation in ethylene laminar co-flow diffusion flames
inferred← citeshttps://doi.org/10.1016/j.fuel.2021.121052openalex-snapshot
Toward high-level theoretical studies on the reaction kinetics of PAHs growth based on HACA pathway: An ONIOM[G3(MP2,CC)//B3LYP:DFT] method developed
inferred← citeshttps://doi.org/10.1016/j.jaerosci.2023.106185openalex-snapshot
Decoupling effects of C3H3/C4H5/i-C4H5/CN radicals on the formation and growth of aromatics: A ReaxFF molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.pecs.2012.04.003openalex-snapshot
Soot formation in high pressure laminar diffusion flames
inferred← citeshttps://doi.org/10.1016/j.pecs.2023.101076openalex-snapshot
Combustion chemistry of aromatic hydrocarbons
inferred← citeshttps://doi.org/10.1016/j.proci.2004.07.048openalex-snapshot
Migration mechanism of aromatic-edge growth
inferred← citeshttps://doi.org/10.1016/j.proci.2006.07.034openalex-snapshot
Graphene layer growth: Collision of migrating five-member rings
inferred← citeshttps://doi.org/10.1016/j.proci.2008.06.096openalex-snapshot
Embedded-ring migration on graphene zigzag edge
inferred← citeshttps://doi.org/10.1016/j.proci.2010.05.110openalex-snapshot
Bay-capping reactions: Kinetics and influence on graphene-edge growth
inferred← citeshttps://doi.org/10.1016/j.proci.2012.05.014openalex-snapshot
Isomerization kinetics of benzylic and methylphenyl type radicals in single-ring aromatics
inferred← citeshttps://doi.org/10.1016/j.proci.2016.07.013openalex-snapshot
Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene
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Mechanisms for polycyclic aromatic hydrocarbon (PAH) growth
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Simulation of a toroidal jet-stirred combustor using a partially stirred reactor model with detailed kinetic mechanisms
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AB initio study of naphthalene formation by addition of vinylacetylene to phenyl
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c08121openalex-snapshot
Radical–Radical Reactions in Molecular Weight Growth: The Phenyl + Propargyl Reaction
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b09735openalex-snapshot
Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b05562openalex-snapshot
Polycyclic Aromatic Hydrocarbon Growth by Diradical Cycloaddition/Fragmentation
inferred← citeshttps://doi.org/10.1021/ct0500491openalex-snapshot
Hydrogen Abstraction Acetylene Addition and Diels−Alder Mechanisms of PAH Formation: A Detailed Study Using First Principles Calculations
inferred← citeshttps://doi.org/10.1021/ja0301121openalex-snapshot
Reaction of Phenyl Radicals with Acetylene: Quantum Chemical Investigation of the Mechanism and Master Equation Analysis of the Kinetics
inferred← citeshttps://doi.org/10.1021/jo051500jopenalex-snapshot
Experimental Detection of One Case of Benzene Epoxidation by a Peroxy Radical and Computational Prediction of Another
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Ab Initio and DFT Study of the Formation Mechanisms of Polycyclic Aromatic Hydrocarbons: The Phenanthrene Synthesis from Biphenyl and Naphthalene
inferred← citeshttps://doi.org/10.1021/jp046460mopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jp075785aopenalex-snapshot
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Formation Mechanism of Polycyclic Aromatic Hydrocarbons beyond the Second Aromatic Ring
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Experimental and Theoretical Studies into the Formation of C4–C6 Products in Partially Chlorinated Hydrocarbon Pyrolysis Systems: A Probabilistic Approach to Congener-Specific Yield Predictions
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Role of Hydrogen Abstraction Acetylene Addition Mechanisms in the Formation of Chlorinated Naphthalenes. 1. A Quantum Chemical Investigation
inferred← citeshttps://doi.org/10.1021/jp902987sopenalex-snapshot
DFT Study of the Hydrogen Spillover Mechanism on Pt-Doped Graphite
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Direct Observation of Atomic Scale Graphitic Layer Growth
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Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study
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From benzene to naphthalene: direct measurement of reactions and intermediates of phenyl radicals and acetylene
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C 14 H 10 polycyclic aromatic hydrocarbon formation by acetylene addition to naphthalenyl radicals observed
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Experimental study on the formation of soot precursors by shock tube techniques
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