Reaction kinetics of hydrogen abstraction from polycyclic aromatic hydrocarbons by H atoms

How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladder

(2016) Amir Karton   JOURNAL OF COMPUTATIONAL CHEMISTRY

Role of Carbon-Addition and Hydrogen-Migration Reactions in Soot Surface Growth

(2016) Hong-Bo Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benchmark Calculations for Bond Dissociation Enthalpies of Unsaturated Methyl Esters and the Bond Dissociation Enthalpies of Methyl Linolenate

(2016) Xiaoyu Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Role of Spin-Triplet Polycyclic Aromatic Hydrocarbons in Soot Surface Growth

(2015) Hong-Bo Zhang et al.   Journal of Physical Chemistry Letters

Effect of Reaction Kinetics on Graphene-Edge Morphology and Composition

(2015) Russell Whitesides et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals

(2015) Junwei Lucas Bao et al.   ACS Catalysis

What Dominates the Error in the CaO Diatomic Bond Energy Predicted by Various Approximate Exchange–Correlation Functionals?

(2014) Haoyu Yu et al.   Journal of Chemical Theory and Computation

A wide range kinetic modeling study of pyrolysis and oxidation of benzene

(2013) Chiara Saggese et al.   COMBUSTION AND FLAME

Benchmark Database for Ylidic Bond Dissociation Energies and Its Use for Assessments of Electronic Structure Methods

(2012) Yan Zhao et al.   Journal of Chemical Theory and Computation

A reaction mechanism for gasoline surrogate fuels for large polycyclic aromatic hydrocarbons

(2011) Abhijeet Raj et al.   COMBUSTION AND FLAME

Calibration study of the CCSD(T)-F12a/b methods for C2 and small hydrocarbons

(2010) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

Bay-capping reactions: Kinetics and influence on graphene-edge growth

(2010) Xiaoqing You et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Experimental and modeling investigation on premixed ethylbenzene flames at low pressure

(2010) Yuyang Li et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

New polycyclic aromatic hydrocarbon (PAH) surface processes to improve the model prediction of the composition of combustion-generated PAHs and soot

(2009) Abhijeet Raj et al.   CARBON

A modelling study of aromatic soot precursors formation in laminar methane and ethene flames

(2009) N.A. Slavinskaya et al.   COMBUSTION AND FLAME

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrogen abstraction from biphenyl, acenaphthylene, naphthalene and phenanthrene by atomic hydrogen and methyl radical: DFT and G3(MP2)-RAD data

(2009) Yannick Carissan et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Detailed Kinetic Monte Carlo Simulations of Graphene-Edge Growth

(2009) Russell Whitesides et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A DFT-Based Investigation of Hydrogen Abstraction Reactions from Methylated Polycyclic Aromatic Hydrocarbons

(2008) Karen Hemelsoet et al.   CHEMPHYSCHEM

Aromatic site description of soot particles

(2008) Matthew Celnik et al.   COMBUSTION AND FLAME

Modelling of aromatics and soot formation from large fuel molecules

(2008) Caroline Marchal et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE